TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.0201   -3.6145    0.0000 C   0  0
    1.6307   -2.2444    0.0000 S   0  0
    3.1225   -2.0885    0.0000 O   0  0
    2.5118   -3.4583    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 N   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.8444    3.9150    0.0000 C   0  0  2  0  0  0
   -2.3400    5.3223    0.0000 C   0  0
   -3.3105    6.4661    0.0000 C   0  0  1  0  0  0
   -4.7863    6.1975    0.0000 C   0  0  2  0  0  0
   -5.2915    4.7851    0.0000 O   0  0
   -4.3210    3.6414    0.0000 C   0  0
   -5.7572    7.3418    0.0000 C   0  0
   -7.2335    7.0756    0.0000 C   0  0
   -8.2022    8.2209    0.0000 C   0  0
   -7.6947    9.6324    0.0000 C   0  0
   -6.2185    9.8987    0.0000 C   0  0
   -5.2498    8.7534    0.0000 C   0  0
   -5.7110   11.3102    0.0000 F   0  0
   -7.7410    5.6641    0.0000 F   0  0
   -2.8053    7.8784    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 12  5  1  0
 13  9  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 20 26  1  0
 15 27  1  1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21983

> <plate>
PLATE 001

> <well>
A2

> <supplier_cmpd_name>
Omarigliptin

> <ctcr_id>
10895

> <supplier_cmpd_id>
T2316

> <smiles>
CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]1C[C@@H]([C@H](OC1)c1c(ccc(c1)F)F)N

> <pd_targets>
{DPP4,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Voltage-gated ion channel","Serine protease","Potassium channels","Serine protease SC clan","Voltage-gated potassium channel","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Peptidases and proteinases","Voltage-gated ion channels","SC: Serine (S) Peptidases","Potassium channels","S9: Prolyl oligopeptidase","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins","Muscle contraction","Peptide hormone metabolism","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase 3 - rapid repolarisation",Synthesis,"and inact
ivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{OMARIGLIPTIN,1226781-44-7,1226781447,MK-3102,MK3102,UNII-CVP59Q4JE1,UNIICVP59Q4JE1,CVP59Q4JE1,"Omarigliptin (USAN:INN)","Omarigliptin (MK-3102)","Omarigliptin (MK3102)",Tube112,SCHEMBL827590,AMBZ0104
,GTPL8402,"Omarigliptin (JAN/USAN/INN)",C17H20F2N4O3S,CHEMBL2105762,DTXSID70153678,EX-A395,EXA395,CH,T2316,Omarigliptin}

> <pdid>
PD050130

> <targets>
{DPP-4,Dipeptidyl Peptidase}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46209133}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1912   -4.5090    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4856   -5.2687    0.0000 F   0  0
   -5.1778   -7.5134    0.0000 F   0  0
   -6.4795   -6.7685    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
    3.8912   -5.2570    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  2 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21984

> <plate>
PLATE 001

> <well>
A3

> <supplier_cmpd_name>
Enasidenib

> <ctcr_id>
11315

> <supplier_cmpd_id>
T2346

> <smiles>
CC(C)(CNc1nc(nc(n1)Nc1cc(ncc1)C(F)(F)F)c1nc(ccc1)C(F)(F)F)O

> <pd_targets>
{IDH2,IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of vitamins and cofactors","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of cofactors","Citric 
acid cycle (TCA cycle)","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Enasidenib,1446502-11-9,1446502119,AG-221,AG221,"CC-90007 Free Base","CC90007 Free Base",IDHIFA,"AG-221 (Enasidenib)","AG221 (Enasidenib)","Enasidenib (AG-221)","Enasidenib (AG221)",UNII-3T1SS4E7AG,U
NII3T1SS4E7AG,"AG 221",CC-90007,CC90007,3T1SS4E7AG,"1446502-11-9 (free base)","1446502119 (free base)","Enasidenib (INN)",enasidenibum,AG-221(Enasidenib),AG221(Enasidenib),"AG-221; Ena","AG221; Ena",T
2346}

> <pdid>
PD012421

> <targets>
{IDH2,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{89683805}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21985

> <plate>
PLATE 001

> <well>
A4

> <supplier_cmpd_name>
Betamethasone

> <ctcr_id>
2180

> <supplier_cmpd_id>
T1652

> <smiles>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
{PLA2G5,CYP3A4,PGR,NR1I2,NR3C1,NR3C2,FABP1,AR,PLA2G1B,TSHR,PTGS2,NR0B1,ANXA1,NOS2,ABCB11,HIF1A,GAA,RORC,DUSP6}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Auxiliary transport protein","Membrane receptor","Ion channel",Hydrolase,"Cytochrome P450","Nuclear receptor","Fatty acid binding protein family","Family A G protein-co
upled receptor",Oxidoreductase,"Other ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 0",Annexin,"Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Glycohormone receptor","Nuclear hormone
 receptor subfamily 0 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily
 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 0 group B member 1",Transporter
,"Primary active transporter",Phosphatase,"ATP-binding cassette","Protein Phosphatase","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","
Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Glycerophospholipid turnover","Cytochrome P450","Nuclear hormone receptors","Fatty acid-binding proteins","G protein-coupled receptors","Eicosanoid turnover
","L-Arginine turnover","Phospholipase A<sub>2</sub>","CYP3 family","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Glycoprotein hormone receptors",Cyclooxygenase,"0B. DAX-like re
ceptors","Nitric oxide synthases","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","3.2.1.- Glycosidases","ABCB subfamily","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)",Disease,"Signal Transduction","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II Transcription",
"Infectious disease","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Generic Transcription Pathway","Regulation of lipid metaboli
sm by PPARalpha","Leishmania infection","GPCR ligand binding","Infection with Mycobacterium tuberculosis","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOyla
te target proteins","FOXO-mediated transcription","PPARA activates gene expression","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","
Nuclear Receptor transcription pathway","Class A/1 (Rhodopsin-like receptors)","Response of Mtb to phagocytosis","Acyl chain remodelling of PC","Biosynthesis of maresins","SUMOylation of intracellular
 receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Bi
osynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production","Cellular responses to external stimuli","Immune 
System","Cellular responses to stress","Diseases of metabolism","Innate Immune System","Metabolism of steroids","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Toll-like Receptor
 Cascades","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Transcriptional regulation by RUNX3","Toll Like 
Receptor 5 (TLR5) Cascade","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma mem
brane","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANXA1,NOS2,NR0B1,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{betamethasone,378-44-9,378449,Betadexamethasone,Flubenisolone,Betamethazone,Rinderon,Visubeta,Betacorlan,Betacortril,Betamamallet,Betametasone,Betapredol,Betasolon,Betnelan,Betsolan,Celestene,Methazo
n,Becort,Bedifos,Cidoten,beta-Methasone,betaMethasone,Desacort-,Desacort,Prestw-362,Betamethasone}

> <pdid>
PD002388

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9782}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    5.9359   -5.7181    0.0000 C   0  0
    4.6369   -6.4681    0.0000 C   0  0
    3.1369   -6.4628    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8983   -0.7549    0.0000 C   0  0
    5.1987   -0.0072    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
    1.8310   -7.1813    0.0000 C   0  0
    0.5467   -6.4048    0.0000 C   0  0
   -0.7684   -7.1280    0.0000 C   0  0
   -2.0532   -6.3538    0.0000 C   0  0
   -3.3661   -7.0793    0.0000 C   0  0
   -3.3943   -8.5790    0.0000 C   0  0
   -2.1095   -9.3533    0.0000 C   0  0
   -0.7966   -8.6278    0.0000 C   0  0
   -4.7072   -9.3045    0.0000 Cl  0  0
    0.5774   -4.9051    0.0000 Cl  0  0
    4.6749   -7.9676    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 26 34  1  0
  2 35  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21986

> <plate>
PLATE 001

> <well>
A5

> <supplier_cmpd_name>
Flumethrin

> <ctcr_id>
13301

> <supplier_cmpd_id>
T2214

> <smiles>
CC1(C(C1C(=O)OC(C#N)c1cc(c(cc1)F)Oc1ccccc1)/C=C(/c1ccc(cc1)Cl)\Cl)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Flumethrin,69770-45-2,69770452,"Flumethrin (BAN)",UNII-2O051W13LH,UNII2O051W13LH,2O051W13LH,CHEBI:39361,C28H22Cl2FNO3,"Bayticol (TN)","EINECS 274-110-4","EINECS 2741104",AI3-29751,AI329751,SCHEMBL115
813,AMY3579,AKOS016014431,M457,"Flumethrin, PESTANAL(R), analytical standard",D07970,770F452,A8,T2214}

> <pdid>
PD055989

> <targets>
{Antiparasitic}

> <classes>
{Others}

> <pubchem_cids>
{6033664}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    8.1957   -0.1733    0.0000 F   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5428   -7.0227    0.0000 C   0  0
    1.7883   -8.3192    0.0000 C   0  0
    0.2883   -8.3139    0.0000 C   0  0
   -0.4572   -7.0123    0.0000 C   0  0
    0.2973   -5.7159    0.0000 C   0  0
   -0.4662   -9.6104    0.0000 F   0  0
    4.0428   -7.0280    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 23 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21987

> <plate>
PLATE 001

> <well>
A6

> <supplier_cmpd_name>
LXR623

> <ctcr_id>
11692

> <supplier_cmpd_id>
T1783

> <smiles>
n1n(c(c2cccc(c12)C(F)(F)F)c1ccc(cc1)F)Cc1c(cc(cc1)F)Cl

> <pd_targets>
{NR1H2,NR1H3,NR1I2,NR3C1,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfam
ily 1 group I","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor 
subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Post-translational protein modification","RNA Polymerase II Transcription",SUMOylation,"Generic Transcription Pathway","SUMO E3 ligases SUM
Oylate target proteins","FOXO-mediated transcription","Transcriptional regulation by RUNX2","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and ne
uronal genes","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR,NR1H2,NR1H3,NR1I2,NR3C1}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{875787-07-8,875787078,LXR-623,LXR623,WAY-252623,WAY252623,LX-623,LX623,UNII-4W82FEU838,UNII4W82FEU838,"LXR 623","WAY 252623",4W82FEU838,MFCD16495812,"LXR-623 (WAY-252623)","LXR623 (WAY252623)",C21H12
ClF5N2,CHEMBL456237,"JMC517161 Compound 12",SCHEMBL1407261,BDBM26066,AOB1088,HMS3748G05,BCP0365,T1783}

> <pdid>
PD012923

> <targets>
{LXR¦Á,LXR¦Â}

> <classes>
{Others}

> <pubchem_cids>
{16734800}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

  7  6  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 F   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 F   0  0
    0.0011    1.5002    0.0000 F   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.5000    0.0000 Cl  0  0
    3.8993    0.7496    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21988

> <plate>
PLATE 001

> <well>
A7

> <supplier_cmpd_name>
Anestan

> <ctcr_id>
600

> <supplier_cmpd_id>
T0954

> <smiles>
FC(F)(F)C(Cl)Br

> <pd_targets>
{HSD17B10,ALDH1A1,KCNK5,KCNK12,KCNK10,KCNK9,KCNK2,KCNK13,KCNK18,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,GLRB,KCNMA1,GRIN3A,GRI
N3B,GRIN2A,RHO,KCNJ6,KCNJ3,MT-ND1,KCNN4,GNG2,NPSR1,ATP2B1,ATP2B2,ATP2B3,ATP2B4,KCNB1,KCNK3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Ion channel","Membrane receptor",Oxidoreductase,Protease,"Voltage-gated ion channel","Ligand-gated ion channel","Family A G protein-coupled receptor","Cysteine protease
","Potassium channels","GABA-A receptor","Glycine receptor","Ionotropic glutamate receptor",Opsin,"Peptide receptor (family A GPCR)","Cysteine protease CA clan","Two-pore domain potassium channel","Ca
lcium-activated potassium channel","NMDA receptor",Rhodopsin,"Inwardly rectifying potassium channel","Short peptide receptor (family A GPCR)","Voltage-gated potassium channel","Cysteine protease C1A f
amily","Neuropeptide receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Ligand-gated ion channels","G protein-coupled receptors","Potassium channels","Ionotropic glutamate receptors","Glycine receptors","Orphan and o
ther 7TM receptors","GABA<sub>A</sub> receptors","Neuropeptide S receptor","Two P domain potassium channels","Calcium- and sodium-activated potassium channels","Opsin receptors","Inwardly rectifying p
otassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Neuronal System",Hemostasis,"Signal Transduction",Disease,"Metabolism of amino acids and derivatives","Biological oxidations","Cardiac conduction","Potassium Channels
","Platelet homeostasis","Transmission across Chemical Synapses","Signaling by GPCR","The citric acid (TCA) cycle and respiratory electron transport","Infectious disease","Integration of energy metabo
lism","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Phase 4 - resting membrane potential","Tandem pore domain potassium channels","Nitric oxide stimulates guanylat
e cyclase","Neurotransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","and heat production
 by uncoupling proteins.","Ca2+ activated K+ channels","Leishmania infection","Regulation of insulin secretion","Ethanol oxidation","TWIK related potassium channel (TREK)","TWIK-releated acid-sensitiv
e K+ channel (TASK)","Tandem pore domain halothane-inhibited K+ channel (THIK)","TWIK-related spinal cord K+ channel (TRESK)","cGMP effects","Activation of NMDA receptors and postsynaptic events","G a
lpha (i) signalling events","GABA receptor activation","Leishmania parasite growth and survival","Glucagon-like Peptide-1 (GLP1) regulates insulin secretion","Assembly and cell surface presentation of
 NMDA receptors","Post NMDA receptor activation events","Visual phototransduction","GABA B receptor activation","Complex I biogenesis","Anti-inflammatory response favouring Leishmania parasite infecti
on","Long-term potentiation","The phototransduction cascade","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Activation of the phototransduction cascade","In
hibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,GLRA1,GLRB,KCNK10,KCNK12,KCNK13,KCNK15,KCNK18,KCNK2,KCNK3,KCNK9}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{151-67-7,151677,Fluothane,"2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE","2BROMO2CHLORO1,1,1TRIFLUOROETHANE",Narcotane,Rhodialothan,Narcotan,Anestan,Bromochlorotrifluoroethane,Fluorotane,Ftuorotan,Phthorot
hanum,Ftorotan,Halothan,Narkotan,Fluktan,Halotan,Halsan,Halan,Chalothane,Halota,T0954,1505434,HALOTHANE}

> <pdid>
PD000413

> <targets>
{}

> <classes>
{anesthetic}

> <pubchem_cids>
{3562}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 O   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21989

> <plate>
PLATE 001

> <well>
A8

> <supplier_cmpd_name>
Etofenamate

> <ctcr_id>
2496

> <supplier_cmpd_id>
T2553

> <smiles>
OCCOCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{CYP2C19,CYP1A2,LMNA,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Cytochrome P450",Protease,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cysteine protease","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cysteine p
rotease CA clan","Cytochrome P450 2C19","Cytochrome P450 1A1","Cytochrome P450 2C9","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"Phase I - Functionalization of compounds","M Phase","Cytochrome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase",Xenobiotic
s,"Mitotic Anaphase","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{RESTW140,"RESTW 140",ETOFENAMATE,30544-47-9,30544479,"30544 47 9","2-(2-Hydroxyethoxy)ethyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate","2(2Hydroxyethoxy)ethyl 2((3(trifluoromethyl)phenyl)amino)ben
zoate","2 (2 Hydroxyethoxy)ethyl 2 ((3 (trifluoromethyl)phenyl)amino)benzoate","Bay d 1107",UNII-KZF0XM66JC,UNIIKZF0XM66JC,"UNII KZF0XM66JC","2-(2-hydroxyethoxy)ethyl 2-(3-(trifluoromethyl)anilino)ben
zoate","2(2hydroxyethoxy)ethyl 2(3(trifluoromethyl)anilino)benzoate","2 (2 hydroxyethoxy)ethyl 2 (3 (trifluoromethyl)anilino)benzoate",Bayrogel,Rheumon,KZF0XM66JC,TVX485,2-(2-hydroxyethox,2(2hydroxyet
hox,"2 (2 hydroxyethox",T2553,Prestw-1407,Etofenamate}

> <pdid>
PD009422

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{35375}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21990

> <plate>
PLATE 001

> <well>
A9

> <supplier_cmpd_name>
Fluoronaphthalene

> <ctcr_id>
13328

> <supplier_cmpd_id>
T0541

> <smiles>
Fc1cccc2ccccc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1-FLUORONAPHTHALENE,1FLUORONAPHTHALENE,321-38-0,321380,Fluoronaphthalene,"Naphthalene, 1-fluoro-","Naphthalene, 1fluoro",alpha-Fluoronaphthalene,alphaFluoronaphthalene,1-Fluornaftalen,1Fluornaftalen,
"1-fluoro naphthalene","1fluoro naphthalene",.alpha.-Fluoronaphthalene,.alpha.Fluoronaphthalene,"Duloxetine IMpurity G",UNII-0920702UT7,UNII0920702UT7,MFCD00003873,0920702UT7,1-Fluornaft,1Fluornaft,T0
541}

> <pdid>
PD065640

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{9450}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 11 10  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 F   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 F   0  0
    0.0011    1.5002    0.0000 F   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7992    0.0004    0.0000 F   0  0
    6.5000    2.2500    0.0000 F   0  0
    7.7989    1.5002    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21991

> <plate>
PLATE 001

> <well>
A10

> <supplier_cmpd_name>
Fluoroethyl

> <ctcr_id>
2858

> <supplier_cmpd_id>
T1017

> <smiles>
FC(F)(F)COCC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{}

> <synonyms>
{Flurothyl,333-36-8,333368,"Bis(2,2,2-trifluoroethyl) ether","Bis(2,2,2trifluoroethyl) ether",Fluorothyl,Flurotyl,Indoklon,"Hexafluorodiethyl ether","1,1,1-Trifluoro-2-(2,2,2-trifluoroethoxy)ethane","
1,1,1Trifluoro2(2,2,2trifluoroethoxy)ethane","Bis(2,2,2-trifluoroethyl)ether","Bis(2,2,2trifluoroethyl)ether","SKF 6539",UNII-9Z467FG2YK,UNII9Z467FG2YK,2,"2-Trifluoroethyl ether","2Trifluoroethyl ethe
r",T1017,1505430,Fluoroethyl,FLUROTHYL}

> <pdid>
PD000416

> <targets>
{}

> <classes>
{"central stimulant",convulsant}

> <pubchem_cids>
{9528}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 18  0  0  0  0            999 V2000
    0.0007    0.0004    0.0000 F   0  0
    1.3000    0.7500    0.0000 C   0  0
    1.3000    2.2500    0.0000 F   0  0
    0.0011    1.5002    0.0000 F   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    5.2000    0.0000    0.0000 B   0  0
    6.5000    0.7500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 F   0  0
    9.0999    2.2500    0.0000 F   0  0
   10.3988    1.5002    0.0000 F   0  0
    5.2030   -1.5008    0.0000 O   0  0
    6.5039   -2.2494    0.0000 C   0  0
    6.5070   -3.7502    0.0000 C   0  0
    7.8071   -4.4984    0.0000 F   0  0
    6.5093   -5.2502    0.0000 F   0  0
    5.2092   -4.5025    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21992

> <plate>
PLATE 001

> <well>
A11

> <supplier_cmpd_name>
Tris(2,2,2-trifluoroethyl) borate

> <ctcr_id>
13689

> <supplier_cmpd_id>
T2186

> <smiles>
FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"tris(2,2,2-trifluoroethyl) borate","tris(2,2,2trifluoroethyl) borate",659-18-7,659187,"Tris(2,2,2-trifluoroethyl)Borate","Tris(2,2,2trifluoroethyl)Borate","Tris(2,2,2-trifluoroethoxy)borane","Tris(2
,2,2trifluoroethoxy)borane",SCHEMBL2301998,DTXSID60394033,AMY30436,"Ethanol, 2,2,2-trifluoro-, triester with boric acid (H3BO3)","Ethanol, 2,2,2trifluoro, triester with boric acid (H3BO3)",MFCD0009376
8,AKOS024338801,ZINC,T2186,"Tris(2,2,2-trifluoroethyl) borate"}

> <pdid>
PD065460

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3599767}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 39  0  0  0  0            999 V2000
   -6.4717  -14.5676    0.0000 C   0  0
   -6.0099  -13.1405    0.0000 C   0  0
   -4.5425  -12.8257    0.0000 N   0  0
   -3.5342  -13.9374    0.0000 C   0  0
   -2.0679  -13.6212    0.0000 C   0  0
   -4.0804  -11.3978    0.0000 C   0  0
   -2.6130  -11.0830    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
    8.9536   -4.6590    0.0000 O   0  0
    8.9536   -6.1590    0.0000 C   0  0
    7.6536   -6.9090    0.0000 C   0  0
    6.3536   -6.1590    0.0000 C   0  0
    6.3536   -4.6590    0.0000 O   0  0
    5.0543   -6.9086    0.0000 O   0  0
   10.2536   -6.9090    0.0000 C   0  0
   10.2536   -8.4090    0.0000 O   0  0
   11.5529   -6.1594    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 11  1  0
 28 29  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21993

> <plate>
PLATE 001

> <well>
B2

> <supplier_cmpd_name>
Sunitinib Malate

> <ctcr_id>
5297

> <supplier_cmpd_id>
T0374

> <smiles>
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C.OC(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3244A19,HMS3244A20,HMS3244B19,HMS3295O05,HMS3654M09,BCP01768,"341031-54-7 (malate)","341031547 (malate)",ANW-43713,ANW43713,AK544273,DB-011547,DB011547,"SU 11248 Malate;SU11248 Malate;SU-11248 Mal
ate","SU 11248 Malate;SU11248 Malate;SU11248 Malate",S1042,"Sunitinib Malate"}

> <pdid>

> <targets>
{VEGFR-PDGFR,VEGFR,c-Kit,PDGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{53394000}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    4.4166   -3.9866    0.0000 O   0  0
    6.3501   -2.2517    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1578   -3.7735    0.0000 C   0  0
   -3.1610   -4.8886    0.0000 C   0  0
   -4.6284   -4.5775    0.0000 C   0  0
   -5.0926   -3.1511    0.0000 C   0  0
   -4.0895   -2.0359    0.0000 C   0  0
   -2.6221   -2.3471    0.0000 C   0  0
   -6.5602   -2.8368    0.0000 S   0  0
   -7.5653   -3.9502    0.0000 C   0  0
   -7.0224   -1.4097    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21994

> <plate>
PLATE 001

> <well>
B3

> <supplier_cmpd_name>
Sulindac

> <ctcr_id>
4819

> <supplier_cmpd_id>
T0459

> <smiles>
CC\1=C(CC(O)=O)c2cc(F)ccc2C1=C\c3ccc(cc3)[S](C)=O

> <pd_targets>
{PMP22,CYP2C19,RORC,GLO1,RXRA,PTGS2,MAPK1,CYP3A4,CYP2C9,PTGS1,KDM4E,MAPT,CYP1A2,LMNA,ALDH1A1,ABCB11,NPSR1,AKR1B1,C5,FFP,PTGES,GLRA1,MAPK3,PPARD,PTGDR2,AKR1B10,KMT2A,TGR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Transcription factor","Epigenetic regulator","Other cytosolic protein","Other nuclear protein",Transporter,"Membrane receptor","Secreted protein","Ion channel","Cytochr
ome P450","Nuclear receptor",Lyase,Oxidoreductase,Kinase,Eraser,"Primary active transporter","Family A G protein-coupled receptor",Transferase,Isomerase,"Ligand-gated ion channel",Reader,"Cytochrome P
450 family 2","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 2","Protein Kinase","Cytochrome P450 family 3","Lysine demethylase","Cytochrome P450 family 1","ATP-binding cas
sette","Peptide receptor (family A GPCR)","Glycine receptor","Small molecule receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","Nuclear h
ormone receptor subfamily 2 group B","CMGC protein kinase group","Cytochrome P450 family 3A","Jumonji domain-containing","Cytochrome P450 family 1A","ABCB subfamily","Short peptide receptor (family A 
GPCR)","Nuclear hormone receptor subfamily 1 group C","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone recep
tor subfamily 2 group B member 1","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 1A1","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 grou
p C member 2","Prostanoid receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Ion channels","Cytochrome P450","Nuclear hormone receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Chromatin modifying enzymes","ATP-binding cassette transporte
r family","G protein-coupled receptors","1.-.-.- Oxidoreductases","Ligand-gated ion channels","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","2B. Retinoid X receptors",Cyc
looxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","1.14.11.- Histone demethylases","CYP1 family","ABCB subfamily","Neuropeptide S receptor","Prostaglandin synthases","Glycine r
eceptors","1C. Peroxisome proliferator-activated receptors","Prostanoid receptors","2.1.1.43 Histone methyltransferases (HMTs)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Gene expression (Transcription)","Immune System","Neuronal System","Cell Cycle",Disease,"Signal Transduction","Nervous system development","Biological oxidations",
"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Innate Immune System","Transmission across Chemical Synapses",Mitotic,"Infect
ious disease","Signaling by GPCR","Metabolism of vitamins and cofactors","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of compounds","Generic Transcript
ion Pathway","Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Fatty acid metabolism
","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Leishmania infection","GPCR ligand binding","Metabolism of fat-soluble vitamins","Cytochrome P450 - arranged by substrate
 type","Transcriptional regulation by RUNX3","Pyruvate metabolism","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-de
rived SPMs","Arachidonic acid metabolism","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Ethanol oxidation","Leishmania parasite growth and survival","Metabol
ism of steroid hormones","Class A/1 (Rhodopsin-like receptors)","Retinoid metabolism and transport","Transcriptional regulation by RUNX1",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migratio
n","Synthesis of bile acids and bile salts","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","Post NMDA receptor activation events","Mitotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Pregnenolone biosynthesis","Peptide ligand-binding receptors","Regula
tion of pyruvate dehydrogenase (PDH) complex","Eicosanoid ligand-binding receptors","RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function","CYP2E1 reactions","Synthesi
s of bile acids and bile salts via 27-hydroxycholesterol","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Aromatic amines can be N-hydroxylated o
r N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","ADORA2B mediated anti-inflammatory cytokines production","Prostano
id ligand receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKR1B1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{J012337,SR-01000075237-2,SR010000752372,sulindac,Clinoril,38194-50-2,38194502,Arthrocine,Sulindaco,Sulindacum,Aflodac,"Sulindac sulfoxide",Sulreuma,Mobilin,"cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl
)benzylidene)indene-3-acetic acid","cis5Fluoro2methyl1((pmethylsulfinyl)benzylidene)indene3acetic acid",CHEBI:9352,"MK 231",Algocetil,A,T0459,SAM002554933,1500556,Prestw-73,Sulindac,CPD000326718,SULIN
DAC}

> <pdid>
PD001740

> <targets>
{}

> <classes>
{antiinflammatory}

> <pubchem_cids>
{1548887}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   11.4915   -1.5060    0.0000 H   0  3
    8.9915   -1.5060    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5030    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21995

> <plate>
PLATE 001

> <well>
B4

> <supplier_cmpd_name>
Fluoxetine

> <ctcr_id>
5037

> <supplier_cmpd_id>
T0450

> <smiles>
[H+].[Cl-].CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <pd_targets>
{SLC6A4,ACHE,HTT,CYP2C19,ADRA1A,ADRA1B,ADRA1D,SLC6A3,ALB,HRH3,SLC6A2,HTR1A,HTR1B,HTR1D,HTR1F,KCNH2,KCNJ6,HTR2C,SLC29A4,NET,LMNA,SIGMAR1,HTR2B,ADRA2A,ADRA2B,ADRA2C,HTR2A,KCNC1,HTR6,KMT2A,MEN1,FTL,PMP22
,HPGD,GMNN,CYP3A4,CHRM5,KCNK2,MTOR,CHRM3,CACNA1C,CYP2D6,CHRM1,ANO1,CHRNA2,CHRNA3,CHRNB4,APEX1,AMPC,ALDH1A1,KDM4E,LEF,RORC,TP53,TSHR,CYP2C9,CYP1A2,NFKB1,ALOX15,THPO,HRH1,MAPK1,ARRB2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family",Enzyme,"Unclassified protein","Membrane receptor","Secreted protein","Ion ch
annel","Other nuclear protein","Epigenetic regulator",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Reader,Kinase,"Other ion channel","Ligand-gated ion 
channel","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels",Bromodomain,"Cytochrome P450 family 3","Protein Kinase","Voltage-gated calcium channel","Chloride cha
nnel","Nicotinic acetylcholine receptor","Cytochrome P450 family 2C","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","SLC28 and SLC29 families of nucleos
ide transporters","Cytochrome P450 family 3A","Two-pore domain potassium channel","Atypical protein kinase group","Cytochrome P450 family 2D","Calcium-activated chloride channel","Nicotinic acetylchol
ine receptor alpha subunit","Nicotinic acetylcholine receptor beta subunit","Cytochrome P450 2C19","Adrenergic receptor","Histamine receptor","Serotonin receptor","SLC29 Facilitative nucleoside transp
orter family","Cytochrome P450 3A4","Acetylcholine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily","Transcription factor","Other cytosoli
c protein",Oxidoreductase,Eraser,Protease,"Nuclear receptor","Lysine demethylase","Metallo protease","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 1
","Jumonji domain-containing","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 1A","CMGC protein kinase group","Metallo protea
se M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,Receptors,"Ion channels","Other protein targets","Acetylcholine 
turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Other ion channels","Ligand-gated ion channels","
CYP2 family: drug metabolising subset","Histamine receptors","Potassium channels","5-Hydroxytryptamine receptors","SLC28 and SLC29 families of nucleoside transporters","Prostaglandin synthases","CYP3 
family",Adrenoceptors,"Acetylcholine receptors (muscarinic)",Atypical,"Voltage-gated calcium channels","Chloride channels","Nicotinic acetylcholine receptors","Voltage-gated potassium channels","Inwar
dly rectifying potassium channels","SLC29 family","Two P domain potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Calcium activated chloride channel","FRAP subfamily
","Chromatin modifying enzymes","Nuclear hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP1 family",Lipoxygenases,"CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft",Metabolism,"Gene expression (Transcription)",Disease,"Signal Trans
duction","Muscle contraction","Transport of small molecules","Cell Cycle","Vesicle-mediated transport","Developmental Biology","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxid
ations","Disorders of transmembrane transporters","Signaling by GPCR","Cardiac conduction","SLC-mediated transmembrane transport",Mitotic,"Infectious disease","Potassium Channels","Membrane Traffickin
g","Nervous system development","Ion channel transport","Phospholipid metabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","SLC transporter disorders","Metabolism of 
steroids","GPCR ligand binding","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic signal transmission","Transport of vitamins",nucleosides,"and related molecules","M Phase"
,"SARS-CoV Infections","Voltage gated Potassium channels","Leishmania infection","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of
 specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Tandem pore domain potassium channels","Axon guidance","Stimuli-sensing channels","Glycerophospholipid biosynthesis"
,"Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Bile acid and bile salt metabolism","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","G1/S Transition"
,"TWIK related potassium channel (TREK)","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Acetylcholine binding and downstream events","Synthesis of PC","Regulation of MEC
P2 expression and activity",Xenobiotics,"Recycling of bile acids and salts","Amine ligand-binding receptors","GABA B receptor activation","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex","Biosynthesis of maresins","Regulation of TP53 Activity","NCAM1 interactions","Postsynaptic n
icotinic acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Activation of GABAB receptors","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Highly calcium permeable postsynaptic nico
tinic acetylcholine receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","DNA Repair","Im
mune System",Hemostasis,"Base Excision Repair","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Innate Immune System","Resolution of Ab
asic Sites (AP sites)","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Toll-like Receptor Cascades","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage 
checkpoint","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response 
and Cell Migration","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Stabilization of p53","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Autodegradation of the
 E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANO1,HTR2B,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"FLUOXETINE HYDROCHLORIDE",56296-78-7,56296787,"Fluoxetine Hcl",Prozac,59333-67-4,59333674,Sarafem,"Fluoxetine (hydrochloride)",Fluoxeren,Adofen,Fluctin,Lovan,Fluctine,Fluoxac,Fludac,Fluxil,Fontex,"L
Y 110140",LY-110140,LY110140,MFCD00214288,Reconcile,Self,T0450,T0450L,S1333,SAM002589965,1504173,Prestw-511,Fluoxetine,"Fluoxetine hydrochloride","Fluoxetine HCl",CPD000058452,FLUOXETINE}

> <pdid>
PD004343

> <targets>
{"5-HT Receptor"}

> <classes>
{antidepressant,"Neuronal Signaling"}

> <pubchem_cids>
{62857,657320,11824156}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  1  0            999 V2000
    6.0333   -7.4056    0.0000 C   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4065   -6.3489    0.0000 O   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  6  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 15 22  1  0
 22 23  1  0
 22 24  2  0
 24 12  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21996

> <plate>
PLATE 001

> <well>
B5

> <supplier_cmpd_name>
Linezolid

> <ctcr_id>
3583

> <supplier_cmpd_id>
T0391

> <smiles>
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2

> <pd_targets>
{SKA,MAOA,LMNA,SDHA,MAOB,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Kinase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover","Eicosanoid turnover",Cyclooxygenase}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations",Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Phase I - Functionalization of compounds","M Phase","P
yruvate metabolism and Citric Acid (TCA) cycle","Fatty acid metabolism","Amine Oxidase reactions","Mitotic Metaphase and Anaphase","Citric acid cycle (TCA cycle)","Arachidonic acid metabolism","Biogen
ic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Mitotic Anaphase","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{linezolid,165800-03-3,165800033,Zyvox,Zyvoxid,PNU-100766,PNU100766,U-100766,U100766,Zyvoxam,"PNU 100766","U 100766",C16H20FN3O4,UNII-ISQ9I6J12J,UNIIISQ9I6J12J,CHEMBL126,ISQ9I6J12J,CHEBI:63607,"Linezo
lid, 98",MFCD00937825,"U-100,766","U100,766",ZLD,Zivoxid,Zyvoxa,SMR000466335,"Zyvox (TN)","HSDB 7478",T0391,SAM001246624,Prestw-1429,Linezolid,CPD000466335}

> <pdid>
PD001291

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Anti-infection}

> <pubchem_cids>
{441401}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    5.1983   -3.0012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    4.3327   -2.0011    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    2.5983   -3.0004    0.0000 O   0  0
    3.4646   -2.0008    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.4995    0.7484    0.0000 O   0  0
    7.7988   -1.5020    0.0000 N   0  0
    9.0990   -0.7525    0.0000 C   0  0
   10.3991   -1.5006    0.0000 C   0  0
   11.6971   -0.7487    0.0000 C   0  0
   11.6950    0.7512    0.0000 C   0  0
   12.9937    1.5035    0.0000 C   0  0
   14.2917    2.2553    0.0000 N   0  0
   10.3949    1.4994    0.0000 C   0  0
    9.0969    0.7476    0.0000 C   0  0
   10.3928    3.0003    0.0000 C   0  0
   11.6903    3.7529    0.0000 F   0  0
    9.0925    3.7480    0.0000 F   0  0
   10.3900    4.5002    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  3  0
 21 24  1  0
 24 25  2  0
 25 18  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21997

> <plate>
PLATE 001

> <well>
B6

> <supplier_cmpd_name>
Bicalutamide

> <ctcr_id>
768

> <supplier_cmpd_id>
T0380

> <smiles>
CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <pd_targets>
{ABCB11,RORC,AR,PGR,AMPC,CYP2C19}

> <pathway_gtopdb>
{Transporter,"Transcription factor",Enzyme,"Primary active transporter","Nuclear receptor",Hydrolase,"ATP-binding cassette","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3
","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfa
mily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 3","Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Transporters,Receptors,"ATP-binding cassette transporter family","Nuclear hormone receptors","ABCB subfamily","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid recept
ors",Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Post-translational protein modification","Metabolism of steroids","Gene
ric Transcription Pathway",SUMOylation,"Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Transcriptional regulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","Syn
thesis of bile acids and bile salts","RUNX3 Regulates Immune Response and Cell Migration","RUNX2 regulates bone development","SUMOylation of intracellular receptors","Synthesis of bile acids and bile 
salts via 7alpha-hydroxycholesterol","RUNX2 regulates osteoblast differentiation","Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xeno
biotics,"CYP2E1 reactions"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{RESTW123,bicalutamide,90357-06-5,90357065,Casodex,Cosudex,"Bicalutamide (CDX)",Calutide,"ICI 176334",ICI-176334,ICI176334,"Bicalutamide (Casodex)",CHEMBL409,"ICI 176,334",MFCD00869971,Raffolutil,Kalu
mid,(R)-(-)Bicalutamide,(R)()Bicalutamide,SMR000466329,"Casodex (TN)",SR-01000759410,SR01000759410,BRN,T0380,SAM001246612,Prestw-1239,Bicalutamide,CPD000466329}

> <pdid>
PD000730

> <targets>
{Androgen Receptor,Autophagy}

> <classes>
{Autophagy,Others}

> <pubchem_cids>
{2375}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 21 21  0  0  1  0            999 V2000
    2.5983   -3.0004    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0  2  0  0  0
   -3.8995   -0.7554    0.0000 C   0  0
   -5.1983   -1.5058    0.0000 F   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 Cl  0  0
   -7.8029    2.9887    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21998

> <plate>
PLATE 001

> <well>
B7

> <supplier_cmpd_name>
Florfenicol

> <ctcr_id>
3346

> <supplier_cmpd_id>
T0454

> <smiles>
C[S](=O)(=O)c1ccc(cc1)C(O)[C@H](CF)NC(=O)C(Cl)Cl

> <pd_targets>
{CYP3A4,LMNA,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator","Cytochrome P450",Reader,"Cytochrome P450 family 3",Bromodomain,"Cytochrome P450 family 3A","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Biosy
nthesis of maresins","Mitotic Anaphase","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{SR-05000001818,SR05000001818,CHEBI:95150,HMS2093J18,CCG-213585,CCG213585,SBI-0206883.P001,SBI0206883.P001,AB01563337_01,AB0156333701,AB01563337-01,"AB01563337 01",SR-05000001818-1,SR050000018181,SR-0
5000001818-3,SR050000018183,BRD-A30886737-001-01-1,BRDA30886737001011,Q27166943,1505978,FLORFENICOL}

> <pdid>
PD000246

> <targets>
{Antibiotic,Bacterial}

> <classes>
{antibacterial,Anti-infection}

> <pubchem_cids>
{45114154}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    7.6990   -1.4991    0.0000 C   0  0
    7.6990   -2.9991    0.0000 S   0  0
    7.6990   -4.4991    0.0000 O   0  0
    6.3997   -3.7487    0.0000 O   0  0
    8.9983   -3.7487    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
21999

> <plate>
PLATE 001

> <well>
B8

> <supplier_cmpd_name>
Pefloxacin Mesylate

> <ctcr_id>
4400

> <supplier_cmpd_id>
T0425

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,SKA,ALDH1A1,KMT2A,MEN1,HPGD,PARC,GYRA,TOP2A,TOPA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase
 and G1/S transition","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM comple
x"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"pefloxacin mesilate",CHEBI:50194,Perti,"Pefloxacin mesylate",70458-95-6,70458956,"Pefloxacin methanesulfonate","PEFLOXACINE MESYLATE","Pefloxacin (mesylate)",UNII-5IAD0UV3FH,UNII5IAD0UV3FH,"41 982 R
P","Pefloxacin mesylate (USAN)",5IAD0UV3FH,"Pefloxacinium mesylate",T0425,T0425L,SAM001246571,1505305,"Pefloxacin Mesylate","Pefloxacin Mesylate Dihydrate",CPD000387024}

> <pdid>
PD009999

> <targets>
{}

> <classes>
{antiproliferative,antibacterial}

> <pubchem_cids>
{24883450,119525}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.0532    0.4604    0.0000 F   0  0
   -7.3276    3.0437    0.0000 F   0  0
   -7.9360    1.6729    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22000

> <plate>
PLATE 001

> <well>
B9

> <supplier_cmpd_name>
Celecoxib

> <ctcr_id>
1124

> <supplier_cmpd_id>
T0466

> <smiles>
Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F

> <pd_targets>
{PTGS2,CA2,CA9,CA4,CA3,PTGS1,CA15,MTCA1,NCE103,LMNA,TSHR,CA1,CA7,PTGES,MT-CO2,CA14,CA12,CYP2C9,CA5A,CA6,CDC42,RAC1,CA13,HDAC1,HDAC10,HDAC11,HDAC2,HDAC3,HDAC4,HDAC5,HDAC6,HDAC7,HDAC8,HDAC9,MT-CO1,CA5B,
1272966,MTCA2,PGR,PDPK1,ALOX5,PDE5A,RAB2A,MAPK14,RAB7A,CYP3A4,EPHX2,ADRA2B,ADRB3,CACNA1C,SLC6A4,ADORA3,SLC6A2,SLC6A3,CYP2D6,CDH11}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor",Transporter,"Epigenetic regulator","Transcription factor","Ion channel",Oxidoreductase,Lyase,"Family A G protein-coupled receptor",Isomerase,"Primar
y active transporter","Cytochrome P450",Hydrolase,Eraser,Protease,"Nuclear receptor",Kinase,Phosphodiesterase,"Voltage-gated ion channel","Electrochemical transporter","Peptide receptor (family A GPCR
)","Oxidoreduction-driven transporters","Cytochrome P450 family 2","Histone deacetylase","Cysteine protease","Nuclear hormone receptor subfamily 3","Protein Kinase","Phosphodiesterase 5","Cytochrome P
450 family 3","Serine protease","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","SLC superfamily of solute carriers","Glycohormone receptor","Cytochrome P450 family 2C","HDAC
 class I","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","AGC protein kinase group","Phosphodiesterase 5A","CMGC protein kinase group","Cytochrome P450 family 3A","Serine p
rotease SC clan","Monoamine receptor","SLC06 neurotransmitter transporter family","HDAC class IIb","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 2D","Cytochrome P450 2C9","Cystein
e protease C1A family","Nuclear hormone receptor subfamily 3 group C member 3","AGC protein kinase PDK1 subfamily","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Serine protease S33 family",
"Adrenergic receptor","Dopamine receptor","Adenosine receptor","Cytochrome P450 2D6","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels",Transporters,"Eicosanoid turnover","Carbonic anhydrases","G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Cyclic nucleotide turnover/signalling
",Hydrolases,"Voltage-gated ion channels","Chromatin modifying enzymes","SLC superfamily of solute carriers",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","CYP2 family: dru
g metabolising subset","AGC: Containing PKA",PKG,"PKC families",Lipoxygenases,Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoce
ptors,"Voltage-gated calcium channels","3.5.1.- Histone deacetylases (HDACs)","Dopamine receptors","SLC6 neurotransmitter transporter family","Adenosine receptors","PDK1 family","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cellular responses to external stimuli","Cell Cycle",Disease,"Immune System","Gene expression (Transcription)","Developmental Biology",Hemostasis,"Signal Tr
ansduction","Neuronal System","Metabolism of lipids","O2/CO2 exchange in erythrocytes","Cellular responses to stress","Reversible hydration of carbon dioxide",Mitotic,"Infectious disease","Cytokine Si
gnaling in Immune system","RNA Polymerase II Transcription","Biological oxidations","Nervous system development","Platelet homeostasis","Innate Immune System","Signaling by GPCR","Disorders of Develop
mental Biology","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Biosynthesis of specialized proresolving mediators (SPMs)","Erythrocytes take up carbon dioxide and r
elease oxygen","Cellular response to hypoxia","Fatty acid metabolism","M Phase","Leishmania infection","Signaling by Interleukins","Generic Transcription Pathway","Phase I - Functionalization of compo
unds","Axon guidance","Nitric oxide stimulates guanylate cyclase","Toll-like Receptor Cascades","Infection with Mycobacterium tuberculosis","GPCR ligand binding","Disorders of Nervous System Developme
nt","Neurotransmitter clearance","SLC transporter disorders","Biosynthesis of DPA-derived SPMs","Regulation of gene expression by Hypoxia-inducible Factor","Arachidonic acid metabolism","Mitotic Metap
hase and Anaphase","Leishmania parasite growth and survival","Interleukin-12 family signaling","Transcriptional Regulation by TP53","Cytochrome P450 - arranged by substrate type","Parasite infection",
"Semaphorin interactions","cGMP effects","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Cascade","Response of Mtb to phagocytosis","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like recept
ors)","NCAM signaling for neurite out-growth","Pervasive developmental disorders","Serotonin clearance from the synaptic cleft","Transcriptional regulation by RUNX2","Defective SLC6A2 causes orthostat
ic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DPAn-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Anti-i
nflammatory response favouring Leishmania parasite infection","Interleukin-12 signaling","TP53 Regulates Metabolic Genes",Xenobiotics,"Leishmania phagocytosis","Sema4D in semaphorin signaling","Regula
tion of TP53 Activity","Golgi Cisternae Pericentriolar Stack Reorganization","MyD88 cascade initiated on plasma membrane","Suppression of phagosomal maturation","Biosynthesis of maresins","Amine ligan
d-binding receptors","NCAM1 interactions","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Nucleotide-like (purinergic) receptors","Nuclear Envelope (NE) Reassembly","A
DORA2B mediated anti-inflammatory cytokines production","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","CYP2E1 reactions","FCGR3A-mediated phagocytosis","Sema4D m
ediated inhibition of cell attachment and migration","Regulation of TP53 Expression and Degradation","Biosynthesis of DPAn-3-derived 13-series resolvins","MAP kinase activation","Prevention of phagoso
mal-lysosomal fusion","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation","Adenosine P1 receptors","Initiation of 
Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CA12,PDPK1,PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{"Celebrex (TN)",SMR000550473,CAS-169590-42-5,CAS169590425,SR-01000837528,SR01000837528,Celecoxibum,"Celecoxib (USAN:INN:BAN)","CCRIS 9330",TPI-336,TPI336,Celecoxib-(d4),Celecoxib(d4),"Onsenal (TN)",A
I-525,AI525,CEP-33222,CEP33222,CELEBCOXIB,544686-20-6,544686206,Spectrum_000432,Spectrum000432,Spectrum-000432,"Spectrum 000432",1oq5,Spectrum2_001576,Spectrum2001576,Spectrum2-001576,"Spectrum2 00157
6",Spec,T0466,719627,SAM002589995,1503678,Prestw-1371,"NSC 719627",Celecoxib,CPD000550473,CELECOXIB}

> <pdid>
PD000893

> <targets>
{}

> <classes>
{"COX-2 inhibitor","cyclooxygenase2 inhibitor",antiarthritic}

> <pubchem_cids>
{2662}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 Cl  0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  5 18  1  0
 18 19  1  0
 19  2  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22001

> <plate>
PLATE 001

> <well>
B10

> <supplier_cmpd_name>
Haloperidol

> <ctcr_id>
3825

> <supplier_cmpd_id>
T0025

> <smiles>
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3

> <pd_targets>
{CYP3A4,CYP1A2,CYP2D6,DRD3,CHRM5,DRD2,CHRM4,CHRM1,CHRM2,CHRM3,AMPC,NET,HTR1A,HTR2A,HTR2B,HTR2C,HTR7,KCNH1,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY8,SIGMAR1,ABCB11,DRD4,DRD1,DRD5,KCNH2,HRH1,OPRD1,OPRK1
,OPRM1,TMEM97,POL,ADRA1A,ADRA2C,CACNA1C,CCK,GABRA1,SCN10A,TAC1,THPO,HTR3A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,PROTEASE,CYP2J2,GRIN1,ERG2,ZNF664,ABCB1,EBP,NFKB1,RORC,SLC6A2,CYP2C19,HTR1B,HTR6,KCNJ6,LEF,SLC6A4,
CCKBR,SLC6A3,CYSLTR1,ADRB2,NISCH,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,H1-0,HTR1D,PMP22,AP2S1,ALB,ALOX15,CACNA1D,CACNA1F,CACNA1S,HTR1F,ARRB1,KMT2A,MEN1,HTR1E,TBXA2R,MTOR,HRH2,KCNK2,SL
C18A3,GRIN2B}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Small molecule receptor 
(family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6","Dopamine re
ceptor","Acetylcholine receptor",Transporter,"Ion channel","Unclassified protein","Secreted protein","Other cytosolic protein","Transcription factor","Other nuclear protein","Epigenetic regulator","El
ectrochemical transporter","Voltage-gated ion channel",Lyase,"Primary active transporter",Protease,"Ligand-gated ion channel",Isomerase,"Nuclear receptor",Oxidoreductase,Reader,Kinase,"SLC superfamily
 of solute carriers","Potassium channels","ATP-binding cassette","Peptide receptor (family A GPCR)","Aspartic protease","Voltage-gated calcium channel","GABA-A receptor","Voltage-gated sodium channel"
,"5HT3 receptor","Cysteine protease","Ionotropic glutamate receptor","Nuclear hormone receptor subfamily 1","Metallo protease",Bromodomain,"Protein Kinase","SLC06 neurotransmitter transporter family",
"Voltage-gated potassium channel","ABCB subfamily","Short peptide receptor (family A GPCR)","Aspartic protease AA clan","Cysteine protease PAC clan","NMDA receptor","Nuclear hormone receptor subfamily
 1 group F","Cytochrome P450 family 2C","Inwardly rectifying potassium channel","Metallo protease MAE clan","Lipid-like ligand receptor (family A GPCR)","Atypical protein kinase group","Two-pore domai
n potassium channel","SLC18 family of vesicular amine transporters","Serotonin receptor","Histamine receptor","Opioid receptor","Aspartic protease A2A subfamily","Adrenergic receptor","Cysteine protea
se C3A subfamily","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","Metallo protease M34 family","Cholecystokinin receptor","Leukotriene receptor","Prostanoid receptor","
Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset","Dopamine receptors","Acetylcholine receptors (muscarinic)","Ion 
channels","Other protein targets",Transporters,"Voltage-gated ion channels","Sigma receptors","ATP-binding cassette transporter family","Ligand-gated ion channels","Nuclear hormone receptors","SLC sup
erfamily of solute carriers","Eicosanoid turnover","Kinases (EC 2.7.x.x)","5-Hydroxytryptamine receptors","Potassium channels","ABCB subfamily","Histamine receptors",Adrenoceptors,"Voltage-gated calci
um channels","GABA<sub>A</sub> receptors","Opioid receptors","Voltage-gated sodium channels","5-HT<sub>3</sub> receptors","Ionotropic glutamate receptors","1F. Retinoic acid-related orphans","SLC6 neu
rotransmitter transporter family","Cholecystokinin receptors","Leukotriene receptors",Lipoxygenases,"Prostanoid receptors",Atypical,"SLC18 family of vesicular amine transporters","Voltage-gated potass
ium channels","Monoamine transporter subfamily","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Two P domain potassium channels","FRAP subfami
ly"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by GPCR","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I -
 Functionalization of compounds","Leishmania infection","GPCR ligand binding","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival
","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Biosynthesis of m
aresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Muscarinic acety
lcholine receptors","Neuronal System","Muscle contraction","Developmental Biology",Hemostasis,"Immune System","Gene expression (Transcription)","Cellular responses to external stimuli","Potassium Chan
nels","Cardiac conduction","Nervous system development","Transmission across Chemical Synapses","Platelet activation","signaling and aggregation","Abacavir transport and metabolism","Cytokine Signalin
g in Immune system","RNA Polymerase II Transcription","Disorders of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second me
ssengers","Voltage gated Potassium channels","SARS-CoV Infections","Metabolism of steroids","Phase 3 - rapid repolarisation","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmi
ssion","GPCR downstream signalling","Platelet Aggregation (Plug Formation)","Abacavir transmembrane transport","Signaling by Interleukins","Generic Transcription Pathway","SLC transporter disorders","
Uptake and actions of bacterial toxins","Neurotransmitter clearance","Cellular Senescence","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Oncogenic MAPK signaling","Tandem pore doma
in potassium channels","Neurotransmitter release cycle","Potential therapeutics for SARS","Bile acid and bile salt metabolism","NCAM signaling for neurite out-growth","GABA receptor activation","G alp
ha (i) signalling events","L1CAM interactions","Activation of NMDA receptors and postsynaptic events","Cholesterol biosynthesis","Interleukin-1 family signaling","Transcriptional regulation by RUNX3",
"Defective SLC6A2 causes orthostatic intolerance (OI)","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","G alpha (q) signalling events","Defective SLC6A3 causes Pa
rkinsonism-dystonia infantile (PKDYS)","DNA Damage/Telomere Stress Induced Senescence","Biosynthesis of DPA-derived SPMs","Transcriptional Regulation by MECP2","Signaling by RAS mutants","Transcriptio
nal Regulation by TP53","TWIK related potassium channel (TREK)","Acetylcholine Neurotransmitter Release Cycle","Synthesis of bile acids and bile salts","NCAM1 interactions","Peptide ligand-binding rec
eptors","Opioid Signalling","Interaction between L1 and Ankyrins","Fatty acids","Post NMDA receptor activation events","Cholesterol biosynthesis via desmosterol","Interleukin-1 signaling","RUNX3 Regul
ates Immune Response and Cell Migration","GABA B receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Recycling of 
bile acids and salts","Biosynthesis of DPAn-3 SPMs","MECP2 regulates neuronal receptors and channels","Signaling downstream of RAS mutants","Eicosanoid ligand-binding receptors","Regulation of TP53 Ac
tivity","Serotonin receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Histamine receptors",Adrenoceptors,"G-protein activation","Tachykinin receptors bind tachykinins",
"CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of GABAB receptors","LTC4-CYSLTR mediated IL4 production","B
iosynthesis of DPAn-3-derived protectins and resolvins","Prostanoid ligand receptors","Regulation of TP53 Expression and Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Inhibitio
n  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation"}

> <broad_targets>
{DRD1,DRD2,DRD3,DRD4,DRD5,GRIN2B,HRH1,HTR1A,HTR1D,HTR2A,HTR2B,HTR7,KCNH1}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{haloperidol,52-86-8,52868,Haldol,Aloperidin,Serenace,Aloperidol,Brotopon,Eukystol,"Einalon S",Aloperidolo,Galoperidol,Halojust,Halopoidol,Serenase,Serenelfi,Ulcolind,Uliolind,Vesalium,Halopal,Linton,
Mixidol,Pernox,Sernas,Sernel,Dozic,Aldo,"Lealgin c",T0025,1500325,Prestw-115,Haloperidol,HALOPERIDOL}

> <pdid>
PD000252

> <targets>
{Dopamine Receptor}

> <classes>
{antidyskinetic,antipsychotic,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{3559}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 33  0  0  0  0            999 V2000
   15.1876   -4.1268    0.0000 H   0  3
   12.6876   -4.1268    0.0000 H   0  3
   10.1876   -4.1268    0.0000 Cl  0  5
    7.6876   -4.1268    0.0000 Cl  0  5
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 15  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 11 33  1  0
 33 34  1  0
 34  8  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22002

> <plate>
PLATE 001

> <well>
B11

> <supplier_cmpd_name>
Fluphenazine hydrochloride

> <ctcr_id>
1797

> <supplier_cmpd_id>
T0068

> <smiles>
[H+].[H+].[Cl-].[Cl-].OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <pd_targets>
{RORC,UBE2N,RAD52,LMNA,MAPT,RECQL,NPSR1,TIM10,GAA,GLA,MAPK1,GMNN,CYP3A4,NFO,KMT2A,MEN1,PMP22,ADRA2C,HTR7,SCN1A,SCN2A,SCN3A,NFKB1,CYP2D6,CYP1A2,ADRA1A,HRH1,DRD2,ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY
8,HTR2C,HTR6,HTR2A,ATP2A1,TPR,AR,ADRA2A,DRD3,S,ALB,CHRM1,TP53,PDR5,ADRA1B,SIGMAR1,LEF,THPO,HTR1B,CHRM2,DRD4,ADRA2B,CHRM3,ABCB11,FFP,DRD5,HTR1A,KCNK2,REP,ADRA1D,ADRB3,HRH2,HTR2B,TACR2,ABCB1,ADORA3,SLC6
A3,SLC6A2,OPRK1,MTOR,OPRD1,OPRM1,KCNH2,EGFR,ERBB2,SLC6A4,MC5R,CHRM4,FYN,CALM1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other nuclear protein","Other cytosolic protein","Membrane receptor","Unclassified protein","Epigenetic regulator","Ion channel",Transporter,"Secreted protein","Nuclear
 receptor",Aminoacyltransferase,"Family A G protein-coupled receptor",Hydrolase,Kinase,"Cytochrome P450",Reader,"Voltage-gated ion channel",Lyase,"Primary active transporter",Oxidoreductase,Protease,T
ransferase,"Electrochemical transporter","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Protein Kinase","Cytochrome P450 family 3",Bromodomain,"Small molecule receptor (fam
ily A GPCR)","Voltage-gated sodium channel","Cytochrome P450 family 2","Cytochrome P450 family 1","P-type ATPase","Nuclear hormone receptor subfamily 3","Metallo protease","ATP-binding cassette","Pota
ssium channels","SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","CMGC protein kinase group","Cytochrome P450 family 3A","Mo
noamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Calcium ATPase","Nuclear hormone receptor subfamily 3 group C","Metallo protease MAE clan","ABCB subfamily","Two-pore domain 
potassium channel","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Atypical protein kinase group","Voltage-gated potassium channel","TK protein kinase group","N
uclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","CMGC protein kinase MAPK family","Cytochrome P450 3A4","Adrenergic receptor","Serotonin receptor","Cytochrome P450 2D6","
Cytochrome P450 1A1","Histamine receptor","Dopamine receptor","Nuclear hormone receptor subfamily 3 group C member 4","Acetylcholine receptor","Metallo protease M34 family","Neurokinin receptor","Aden
osine receptor","Opioid receptor","Atypical protein kinase PIKK family","Tyrosine protein kinase EGFR family","Melanocortin receptor","Tyrosine protein kinase Src family","CMGC protein kinase ERK1","A
typical protein kinase FRAP subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","Nuclear hormone receptors","G protein-coupled receptors","3.2.1.- Glycosidases","Kinases (EC 2.7.x.x)","Cytochrome P450","P-type
 ATPases","Sigma receptors","Anti-infective targets","ATP-binding cassette transporter family","Voltage-gated ion channels","SLC superfamily of solute carriers","Catalytic receptors","1F. Retinoic aci
d-related orphans","Neuropeptide S receptor","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Adrenoceptors,"5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","CYP1 f
amily","Histamine receptors","Dopamine receptors","P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","Steroid hormone receptors","Acetylcholine receptors (muscarinic)","Viral protein targets","ABCB subfami
ly","Potassium channels","Tachykinin receptors","Adenosine receptors","SLC6 neurotransmitter transporter family","Opioid receptors",Atypical,"Receptor kinases","Melanocortin receptors","Mitogen-activa
ted protein kinases (MAP kinases)","3C. 3-Ketosteroid receptors","Coronavirus (CoV) proteins","Two P domain potassium channels","Monoamine transporter subfamily","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Voltage-gated potassium channels","TK: Tyrosine kinase","ERK subfamily","FRAP subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I R
TKs: ErbB (epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","DNA Repair","Cell Cycle","Neuronal System",Disease,Metabolism,"Developmental Biology","Signal Transduction",Hemostasis,"Muscle contraction","RNA Pol
ymerase II Transcription","Innate Immune System","DNA Double-Strand Break Repair",Mitotic,"Transmission across Chemical Synapses","Infectious disease","Diseases of metabolism","Metabolism of lipids","
Nervous system development","Signaling by GPCR","Cytokine Signaling in Immune system","Biological oxidations","Platelet homeostasis","Cell Cycle Checkpoints","Platelet activation","signaling and aggre
gation","Potassium Channels","Abacavir transport and metabolism","Disorders of transmembrane transporters","Cardiac conduction","Generic Transcription Pathway","Toll-like Receptor Cascades","Homology 
Directed Repair","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","Diseases of carbohydrate metabolism","Sphingolipid metabolism","Mitotic G1 phase an
d G1/S transition","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Signaling by Interleukins","Phase
 I - Functionalization of compounds","Platelet calcium homeostasis","Metabolism of steroids","G1/S DNA Damage Checkpoints","SARS-CoV Infections","Uptake and actions of bacterial toxins","Platelet Aggr
egation (Plug Formation)","Tandem pore domain potassium channels","Abacavir transmembrane transport","SLC transporter disorders","GPCR downstream signalling","Phase 3 - rapid repolarisation","Axon gui
dance","Neurotransmitter clearance","HIV Infection","Transcriptional regulation by RUNX3","Toll Like Receptor 4 (TLR4) Cascade","HDR through Homologous Recombination (HRR) or Single Strand Annealing (
SSA)","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Glycogen storage diseases","Glycosphingolipid metabolism","Toll
 Like Receptor 5 (TLR5) Cascade","G1/S Transition","Biosynthesis of DHA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate t
ype","Reduction of cytosolic Ca++ levels","Transcriptional regulation by RUNX2","Bile acid and bile salt metabolism","p53-Dependent G1/S DNA damage checkpoint","Potential therapeutics for SARS","SARS-
CoV-1 Infection","Uptake and function of anthrax toxins","TWIK related potassium channel (TREK)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic 
intolerance (OI)","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","G alpha (i) signalling events","G alpha (q) signalling events","Semaphorin interactions","Serotonin cleara
nce from the synaptic cleft","Host Interactions of HIV factors","RUNX3 Regulates Immune Response and Cell Migration","MyD88-independent TLR4 cascade","HDR through Single Strand Annealing (SSA)","Mitot
ic Anaphase","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Glycogen storage disease type II (GAA)","MyD88 cascade initiated on plasma mem
brane","Activation of the pre-replicative complex","Biosynthesis of maresins","Amine ligand-binding receptors","Interleukin-1 signaling",Xenobiotics,"RUNX2 regulates bone development","Recycling of bi
le acids and salts","p53-Dependent G1 DNA Damage Response","Translation of structural proteins","Synthesis of bile acids and bile salts","SARS-CoV-1 Genome Replication and Transcription","Peptide liga
nd-binding receptors","Nucleotide-like (purinergic) receptors","MECP2 regulates neuronal receptors and channels","Regulation of TP53 Activity","Opioid Signalling","Gastrin-CREB signalling pathway via 
PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pathogenesis","TRIF(TICAM1)-mediated TLR4 signaling","Nuclear Envelope (NE) Reassembly","Activation of 
AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","MAP kinase activation","Biosynthesis of maresin-like SPMs",Adrenoceptors,"MAP3K8 (TPL2)-dependent MAPK1/3 activati
on","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Dopamine receptors","Serotonin receptors","RUNX2 regulates osteoblast differentiation",
"Muscarinic acetylcholine receptors","Stabilization of p53","Maturation of spike protein","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Replication of the SARS-CoV-1 genome",
"Tachykinin receptors bind tachykinins","Adenosine P1 receptors","Regulation of TP53 Expression and Degradation","G-protein activation","EGFR Transactivation by Gastrin","Sema4D induced cell migration
 and growth-cone collapse","Nef and signal transduction","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","IKK complex recruitment mediated by RIP1","Initiation of Nu
clear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","Ras activation upon Ca2+ inf
lux through NMDA receptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CALM1,DRD1,DRD2,DRD5,HRH1,HTR2A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{AKOS024366260,MCULE-5539512526,MCULE5539512526,"MCULE 5539512526",ST50999687,"Fluphenazine dihydrochloride","Fluphenazine hydrochloride",146-56-5,146565,"146 56 5",Prolixin,Anatensol,Moditen,Permitil
,"Fluphenazine (dihydroch",S4569,Prestw-320,"Fluphenazine (dihydrochloride)"}

> <pdid>
PD009883

> <targets>
{Dopamine Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{43834425,67356,71777408}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5875   -5.9994    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
 18 22  1  0
 22 13  1  0
 22 23  2  0
 23  9  1  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22003

> <plate>
PLATE 001

> <well>
C2

> <supplier_cmpd_name>
Balofloxacin

> <ctcr_id>
5791

> <supplier_cmpd_id>
T0116

> <smiles>
CNC1CCCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Balofloxacin,127294-70-6,127294706,Bilimin,NCGC00167532-01,NCGC0016753201,"Balofloxacin (INN)",DSSTox_CID_26695,DSSToxCID26695,DSSTox-CID-26695,"DSSTox CID 26695",DSSTox_RID_81829,DSSToxRID81829,DSST
ox-RID-81829,"DSSTox RID 81829",UNII-Q022B63JPM,UNIIQ022B63JPM,DSSTox_GSID_46695,DSSToxGSID46695,DSSTox-GSID-46695,"DSSTox GSID 46695","Q 35",CAS-127294-70-6,CAS127294706,CHEMBL1210954,ACMC-20a7xm,ACM
C20a7xm,"BALOFLOXACIN 2-HYDRATE","BALOFLOXACIN 2HYDRATE",SCHEMBL134163,DTXSID5046695,HM,T0116,S2064}

> <pdid>
PD010869

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{65958}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   11.4904   -6.3788    0.0000 H   0  3
    8.9904   -6.3788    0.0000 Cl  0  5
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    5.1717  -12.0118    0.0000 C   0  0
    3.8701  -12.7573    0.0000 C   0  0
    3.8649  -14.2573    0.0000 F   0  0
    2.5736  -12.0028    0.0000 C   0  0
    2.5788  -10.5028    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
 20 10  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
 31 21  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22004

> <plate>
PLATE 001

> <well>
C3

> <supplier_cmpd_name>
Nebivolol hydrochloride

> <ctcr_id>
712

> <supplier_cmpd_id>
T0154

> <smiles>
[H+].[Cl-].OC(CNCC(O)C1CCc2cc(F)ccc2O1)C3CCc4cc(F)ccc4O3

> <pd_targets>
{ADRB1,ADRB2,KCNH2,ADRB3,KCNE1,KCNQ1,CACNA1C,SCN5A,KCND3}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated calcium channel","Vol
tage-gated sodium channel","Monoamine receptor","Voltage-gated potassium channel","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels",Adrenoceptors,"Potassium channels","Voltage-gated calcium channels","Voltage-gated sodium channels","Voltage-gated 
potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction","Developmental Biology","Infectious disease","Cardiac conduction","Nervous system development","Leishmania infection","Phase 3 - rapid repolarisation","Axon guidance","Ph
ase 1 - inactivation of fast Na+ channels","Leishmania parasite growth and survival","NCAM signaling for neurite out-growth","L1CAM interactions","Anti-inflammatory response favouring Leishmania paras
ite infection","NCAM1 interactions","Interaction between L1 and Ankyrins","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{ADRB1}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{"Nebivolol HCl","Nebivolol hydrochloride",169293-50-9,169293509,"2,2'-Azanediylbis(1-(6-fluorochroman-2-yl)ethanol) hydrochloride","2,2'Azanediylbis(1(6fluorochroman2yl)ethanol) hydrochloride",152520
-56-4,152520564,"R 065824 hydrochloride",C22H26ClF2NO4,R067555,"rac-Nebivolol HCl","racNebivolol HCl",PubChem18274,"Nebivolol hydrochloride/",SCHEMBL51,S1549,Nebivolol}

> <pdid>
PD009358

> <targets>
{"Adrenergic Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{9933004,91827721,45371156}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5490  -12.2198    0.0000 C   0  0
    1.7972  -10.9218    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 F   0  0
   -3.8964   -0.7545    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2943   -8.3245    0.0000 O   0  0
   -0.4539   -9.6246    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
 22 23  1  0
 23 11  2  0
  7 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22005

> <plate>
PLATE 001

> <well>
C4

> <supplier_cmpd_name>
Pantoprazole Sodium Hydrate

> <ctcr_id>
6491

> <supplier_cmpd_id>
T0161

> <smiles>
COc1ccnc(C[S](=O)c2[nH]c3ccc(OC(F)F)cc3n2)c1OC

> <pd_targets>
{ATP4A,ATP4B,KDM4E,ALDH1A1,ALOX15,LMNA,FASN,HPGD,CYP3A4,MAPT,DDAH1,ABCB1,ABCG2,SLC47A1,IDO2,SLC22A2,SLC47A2}

> <pathway_gtopdb>
{Transporter,"Epigenetic regulator",Enzyme,"Other nuclear protein","Other cytosolic protein","Primary active transporter",Eraser,Oxidoreductase,Transferase,Protease,"Cytochrome P450",Hydrolase,"Electr
ochemical transporter","P-type ATPase","Lysine demethylase","Cysteine protease","Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Hydrogen potassium ATPase","Jumo
nji domain-containing","Cysteine protease CA clan","Cytochrome P450 family 3A","ABCB subfamily","ABCG subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic c
ation and anion transporters","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Eicosanoid turnover","2.3.1.-  Acyltransferases","Cytochrome P450","L-Arginine turnover","ATP-binding cassette transporter family","SLC superfamily
 of solute carriers","1.13.11.- Dioxygenases","P-type ATPases","1.14.11.- Histone demethylases",Lipoxygenases,"Prostaglandin synthases","CYP3 family","Dimethylarginine dimethylaminohydrolases","ABCB s
ubfamily","ABCG subfamily","SLC47 family of multidrug and toxin extrusion transporters","SLC22 family of organic cation and anion transporters","P2C P-type ATPases","Organic cation transporters (OCT)"
,H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Neuronal System","Transport of small molecules","Biological oxidations","Metabolism of lipids",Mitotic,"Transmission across Chemical Synapses","Metabolism of nitric oxide: NO
S3 activation and regulation","Abacavir transport and metabolism","SLC-mediated transmembrane transport","Metabolism of amino acids and derivatives","Ion channel transport","Phase I - Functionalizatio
n of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","eNOS activation","Abac
avir transmembrane transport","Transport of bile salts and organic acids","metal ions and amine compounds","Tryptophan catabolism","Ion transport by P-type ATPases","Ethanol oxidation","Biosynthesis o
f DPA-derived SPMs","Mitotic Metaphase and Anaphase","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events"
,"Organic cation/anion/zwitterion transport","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","Activation of gene expression by SREBF (SREBP)","Biosynthesis of D-series resolvins","Biosynthesis of mar
esins","Post NMDA receptor activation events","Organic cation transport","Biosynthesis of DPAn-3-derived protectins and resolvins","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs
","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{pantoprazole,102625-70-7,102625707,Protonix,Pantozol,Pantoprazol,Pantoprazolum,BY-1023,BY1023,Pantoloc,SK&F-96022,SK&F96022,"BY 1023","SK&F 96022","Protonix I.V.",(R)-Pantoprazole,(R)Pantoprazole,"Pa
ntozol Control",SK-96022,SK96022,CHEMBL1502,CHEBI:7915,"Pantoprazole sodium hydrate",NCGC00095,1505818,PANTOPRAZOLE}

> <pdid>
PD000711

> <targets>
{}

> <classes>
{"proton pump inhibitor","gastric acid release inhibitor",antiulcer}

> <pubchem_cids>
{4679}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.7246    3.6987    0.0000 C   0  0
    1.9792    5.0003    0.0000 C   0  0
    1.9603    6.5010    0.0000 C   0  0
    1.0269    7.6485    0.0000 C   0  0
    1.5597    9.0507    0.0000 C   0  0
    3.0405    9.2903    0.0000 C   0  0
    3.5733   10.6924    0.0000 F   0  0
    3.9883    8.1277    0.0000 C   0  0
    5.4691    8.3673    0.0000 F   0  0
    3.4555    6.7255    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2051   -3.7579    0.0000 C   0  0
   -2.9890   -5.0368    0.0000 C   0  0
   -2.4129   -6.4199    0.0000 O   0  0
   -0.9247   -6.6138    0.0000 C   0  0
   -0.3476   -7.9993    0.0000 C   0  0
    1.1398   -8.1931    0.0000 O   0  0
   -4.4475   -4.6865    0.0000 C   0  0
   -5.5882   -5.6605    0.0000 O   0  0
   -4.5650   -3.1911    0.0000 C   0  0
   -5.8390   -2.3993    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 12  1  0
  7 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 33 24  1  0
 33 34  1  0
 23 35  1  0
 35 20  1  0
 35 36  2  0
 36  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22006

> <plate>
PLATE 001

> <well>
C5

> <supplier_cmpd_name>
Ticagrelor

> <ctcr_id>
3171

> <supplier_cmpd_id>
T0179

> <smiles>
CCCSc1nc(NC2CC2c3ccc(F)c(F)c3)c4nnn(C5CC(OCCO)C(O)C5O)c4n1

> <pd_targets>
{SLC29A1,P2RY12}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Electrochemical transporter","Family A G protein-coupled receptor","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","SLC28 and SLC29 fam
ilies of nucleoside transporters","Nucleotide-like receptor (family A GPCR)","SLC29 Facilitative nucleoside transporter family","Purine receptor"}

> <pathway_chembl>
{Transporters,Receptors,"SLC superfamily of solute carriers","G protein-coupled receptors","SLC28 and SLC29 families of nucleoside transporters","P2Y receptors","SLC29 family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","SLC-mediated transmembrane transport","Signaling by GPCR","Transport of vitamins",nucleosides,"and related molecules","GPCR ligand binding","Tran
sport of nucleosides and free purine and pyrimidine bases across the plasma membrane","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{2096989-55-6,2096989556,2096989-56-7,2096989567,"Ticagrelor  Form",SCHEMBL2157189,"Ticagrelor Related Compound 16",HMS3652C10,HMS3740I11,BCP05311,STL453527,AKOS026749815,NCGC00389785-01,NCGC003897850
1,AK-59715,AK59715,DB-015849,DB015849,FT-0675226,FT0675226,FT-0699670,FT0699670,"AR-C 126532XX;AZD 6140;AZD6140;AZD-614","ARC 126532XX;AZD 6140;AZD6140;AZD614",T0179,S4079,Ticagrelor}

> <pdid>
PD009197

> <targets>
{"P2 Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{22052291}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 S   0  0
    0.1801   -6.9172    0.0000 C   0  0
   -0.8360   -8.0206    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22007

> <plate>
PLATE 001

> <well>
C6

> <supplier_cmpd_name>
Fluticasone propionate

> <ctcr_id>
7789

> <supplier_cmpd_id>
T0188

> <smiles>
CCC(=O)O[C@]1([C@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)C(O)C[C@]12C)C(=O)SCF

> <pd_targets>
{NR3C1,PGR,NR3C2,PLA2G4A}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear
 hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Glycerophospholipid turnover","Steroid hormone receptors","Phospholipase A<sub>2</sub>","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","Signal Transduction","RNA Polymerase II Transcription","Post-translational protein modification","Signaling by GPCR","Generic Transcription
 Pathway",SUMOylation,"GPCR downstream signalling","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","G alpha (i) signalling events","FOXO-mediated transcription of oxidative s
tress","metabolic and neuronal genes","SUMOylation of intracellular receptors","Opioid Signalling","G-protein mediated events","PLC beta mediated events","Ca-dependent events","phospho-PLA2 pathway"}

> <broad_targets>
{NR3C1,NR3C2,PGR,PLA2G4A}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{SW219965-1,BRD-K40517875-001-01-0,S1992,"Fluticasone propionate"}

> <pdid>
PD000354

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129010019}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5447   -7.0216    0.0000 O   0  0
    2.5497   -4.4224    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -5.1983    1.4943    0.0000 O   0  0
   -3.8967   -0.7548    0.0000 C   0  0
   -4.6429   -1.9648    0.0000 C   0  0
   -3.1429   -1.9600    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
   -3.9073    5.2455    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -0.0032    3.0075    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  2  0
 12 13  1  0
 13  5  2  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 17  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22008

> <plate>
PLATE 001

> <well>
C7

> <supplier_cmpd_name>
Prasugrel

> <ctcr_id>
4087

> <supplier_cmpd_id>
T0230

> <smiles>
CC(=O)Oc1sc2CCN(Cc2c1)C(C(=O)C3CC3)c4ccccc4F

> <pd_targets>
{P2RY12}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Purine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","P2Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
{P2RY12}

> <broad_moa>
{"purinergic receptor antagonist"}

> <synonyms>
{Prasugrel,150322-43-3,150322433,Effient,Efient,CS-747,CS747,"Prasugrel (Effient)",LY640315,LY-640315,"CS 747","Pcr 4099",CHEBI:87723,"Prasugrel, 98",Prasita,SMR002533665,1189919-49-0,1189919490,"Pras
ugrel (INN:BAN)",NCGC00188690-01,NCGC0018869001,NCGC00188690-02,NCGC0018869002,"HSDB 7995",Prasugrel/Ef,T0230,S1258}

> <pdid>
PD001686

> <targets>
{"P2 Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{6918456}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.7481    4.2096    0.0000 C   0  0
   -0.7519    4.2072    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1968    1.5003    0.0000 N   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -7.7974    2.9963    0.0000 N   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  7  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 10  1  0
 22 23  1  0
 23  4  1  0
 23 24  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22009

> <plate>
PLATE 001

> <well>
C8

> <supplier_cmpd_name>
Ciprofloxacin hydrochloride

> <ctcr_id>
3043

> <supplier_cmpd_id>
T0250

> <smiles>
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,ALDH1A1,CYP1A2,PARC,PARE,TOP2B,MDTK,KDM4E,HRH3,HPGD,LMNA,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,"Epigenetic regulator","Membrane receptor","Other nuclear protein",Oxidoreductase,Isomerase,"Ligand-gated ion channel","Cytochrome P450","Primary active transporter",
Eraser,"Family A G protein-coupled receptor",Protease,"GABA-A receptor","Cytochrome P450 family 1","ATP-binding cassette","Lysine demethylase","Small molecule receptor (family A GPCR)","Cysteine prote
ase","Cytochrome P450 family 1A","ABCB subfamily","Jumonji domain-containing","Monoamine receptor","Cysteine protease CA clan","Cytochrome P450 1A1","Histamine receptor","Cysteine protease C1A family"
}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Chromatin modifying enzymes","G protein-coupled receptors","Eicosanoid turnover","DNA topoisomerases","CYP1 family","1.14.11.- Histone demethylases","Histamine re
ceptors","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Signal Transduction","Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Post-translational protein modification","Signaling by GPCR
","Metabolism of lipids",Mitotic,"Branched-chain amino acid catabolism","Phase I - Functionalization of compounds",SUMOylation,"GPCR ligand binding","Biosynthesis of specialized proresolving mediators
 (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Ethanol oxidation","Cytochrome P450 - arranged by substrate type","SUMO E3 ligases SUMOylate target proteins","Class A/1 (Rhodopsin-like rece
ptors)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","G0 and Early G1",Xenobiotics,"SUMOylation of DNA replication proteins","Amine ligand-binding receptors","Biosynthesis of D-
series resolvins","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Histamine receptors","Nu
clear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{Cipro,A841426,1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazin-4-iumyl)-3-quinolinecarboxylate,1cyclopropyl6fluoro4oxo7(1piperazin4iumyl)3quinolinecarboxylate,"Cipro XR",ciprofloxacin,85721-33-1,85721331,
Ciprobay,Ciprofloxacine,Ciproxan,Ciprofloxacina,"Cipro IV",Ciprofloxacino,Ciprofloxacinum,Ciproflox,Ciproxina,BAY,T1640,T0250,1503614,Ciprofloxacin,"Ciprofloxacin hydrochloride",CIPROFLOXACIN}

> <pdid>
PD000974

> <targets>
{}

> <classes>
{fungicide,antibacterial}

> <pubchem_cids>
{4011971,2764}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1875    2.6385    0.0000 C   0  0
   -4.6545    2.9516    0.0000 F   0  0
   -2.1832    3.7527    0.0000 F   0  0
   -3.6501    4.0654    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4886   -5.2610    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    9.0866   -5.2610    0.0000 F   0  0
    7.7875   -7.5110    0.0000 C   0  0
    9.0866   -8.2610    0.0000 F   0  0
    6.4885   -8.2610    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    3.8904   -8.2609    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 20  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22010

> <plate>
PLATE 001

> <well>
C9

> <supplier_cmpd_name>
Sitagliptin

> <ctcr_id>
1051

> <supplier_cmpd_id>
T0242

> <smiles>
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F

> <pd_targets>
{DPP4,DPP8,FAP,"DPP IV",DPP7,DPP9,ACE}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Protease,"Serine protease","Metallo protease","Serine protease SC clan","Metallo protease MAE clan","Serine protease S9B subfamily","Serine protease S9A subfamily","Seri
ne protease S28 family","Metallo protease M2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","MA: Metallo (M) Peptidases","S9: Prolyl oligopeptidase","S28: Lysosomal Pro-Xaa carboxypeptidase","M2: Angiotensin-converting  (ACE a
nd ACE2)"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Peptide hormone metabolism","Innate Immune System","Incretin synthesis",secretion,"and inactivation","Neutrophil degranulation","Metabolism of Angiotensinoge
n to Angiotensins",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{LEZ763,QFP0P1DV7Z,Sitagliptan,Sitagliptin,486460-32-6,486460326,Januvia,MK-0431,MK0431,Xelevia,"Sitagliptin phosphate",UNII-QFP0P1DV7Z,UNIIQFP0P1DV7Z,Tesavel,CHEBI:40237,"Sitagliptin (Prop.INN)","Sit
agliptin (INN:BAN)",sitagliptina,sitagliptine,sitagliptinum,Sitagliptin/,SR-,SR,T0242,1505831,SITAGLIPTIN}

> <pdid>
PD003506

> <targets>
{}

> <classes>
{"DPP4 inhibitor",antidiabetic}

> <pubchem_cids>
{4369359}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22011

> <plate>
PLATE 001

> <well>
C10

> <supplier_cmpd_name>
Gemcitabine

> <ctcr_id>
2701

> <supplier_cmpd_id>
T0251

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{gemcitabine,95058-81-4,95058814,"2'-Deoxy-2',2'-difluorocytidine","2'Deoxy2',2'difluorocytidine","2',2'-Difluorodeoxycytidine","2',2'Difluorodeoxycytidine","Gemcitabine HCl",dFdC,"GEMCITABINE HYDROCH
LORIDE","Cytidine, 2'-deoxy-2',2'-difluoro-","Cytidine, 2'deoxy2',2'difluoro","Gemcitabine free base",UNII-B76N6SBZ8R,UNIIB76N6SBZ8R,103882-84-4,103882844,LY188011,2',2'-,T0251,T6069,S1714,Prestw-1266
,Gemcitabine,Gemcitabine}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60750}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 41  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
    0.0218   -6.6946    0.0000 C   0  0
    1.0365   -7.7994    0.0000 C   0  0
    2.4007   -7.1758    0.0000 C   0  0
    2.2293   -5.6856    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
 16 15  1  1
 16  8  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  6
 28 30  1  0
 30 19  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35  8  1  0
 35 18  1  0
 35 36  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22012

> <plate>
PLATE 001

> <well>
C11

> <supplier_cmpd_name>
Amcinonide

> <ctcr_id>
232

> <supplier_cmpd_id>
T0261

> <smiles>
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]24C

> <pd_targets>
{RORC,HIF1A,NPSR1,NR3C1,ANXA1}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Membrane receptor","Ion channel","Nuclear receptor",Protease,"Family A G protein-coupled receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Cysteine 
protease","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3",Annexin,"Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Short peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family","Neuropeptide receptor","Nuclear hormone receptor subfamil
y 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","1F. Retinoic acid-related orphans","Neuropeptide S receptor","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli",Disease,"Signal Transduction","RNA Polymerase II Transcription","Cellular responses to stress","Infectious disease","Signali
ng by GPCR","Generic Transcription Pathway","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of
 Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","FOXO-mediated transcription","Class A/1 (Rhodopsin-like receptors)","RUNX3 Regulates Immune Response and Cell Migration","An
ti-inflammatory response favouring Leishmania parasite infection","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Peptide ligand-binding receptors","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW147,amcinonide,51022-69-6,51022696,Cyclocort,Amcinonidum,Triamcinolonacetatcyclopentanonid,CL-34699,CL34699,Visderm,"CL 34699",UNII-423W026MA9,UNII423W026MA9,MLS000028656,MLS001333715,CHEBI:3119
9,423W026MA9,Amcinonido,SMR000058920,amcinonida,"Amcinonidum (INN-Latin)","Amcinonidum (INNLatin)",Prestw-1476,Amcinonide}

> <pdid>
PD000863

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{443958}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    3.2993   -4.4944    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    5.6947   -3.4326    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6120   -3.9767    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  2  0
  7 21  1  0
 21  2  1  0
 21 22  2  0
M  CHG  2  18   1  19  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22013

> <plate>
PLATE 001

> <well>
D2

> <supplier_cmpd_name>
Nilutamide

> <ctcr_id>
5028

> <supplier_cmpd_id>
T0272

> <smiles>
CC1(C)NC(=O)N(c2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)C1=O

> <pd_targets>
{CYP2D6,TSHR,AR,LMNA,NFKB1,CYP2C19,RORC,CYP3A4,CYP2C9,ALOX12,CHRM1,KMT2A,MEN1,CYP1A2,TP53,NPSR1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Transcription factor","Other nuclear protein","Other cytosolic protein","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor","Nuclear receptor",R
eader,"Cytochrome P450 family 2","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Small molecule receptor (f
amily A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 2D","Glycohormone receptor","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 family 2C","Nuclear hormone re
ceptor subfamily 1 group F","Cytochrome P450 family 3A","Monoamine receptor","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 2D6","Nuclear hormone receptor subfam
ily 3 group C member 4","Cytochrome P450 2C19","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 1A1","Neuro
peptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid turnover","CYP2 family: drug metabolising subset","Glycoprotein hormone receptors","Steroid h
ormone receptors","1F. Retinoic acid-related orphans","CYP3 family",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP1 family","Neuropeptide S receptor","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,Disease,"Gene expression (Transcription)","Cell Cycle","Immune System","Signal Transduction","Biological oxidations","Infectious disease","RNA Polymerase II Transcription",Mitotic,"Cytokin
e Signaling in Immune system","Metabolism of lipids","Signaling by GPCR","Cell Cycle Checkpoints","Phase I - Functionalization of compounds","Leishmania infection","Generic Transcription Pathway","M P
hase","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","G1/S DNA Damage Checkpoints","Cytochrome P450 - arranged by substrate type","Leishm
ania parasite growth and survival","Transcriptional regulation by RUNX2","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Transcriptional regulation by RUNX3","Biosynthesis of DHA-de
rived SPMs","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite i
nfection","RUNX2 regulates bone development","Mitotic Anaphase","Interleukin-1 signaling","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Biosynthesis of DPAn-3 SPMs",
"Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","RUNX2 regulates osteoblast differentiation","Nucle
ar Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Biosynthesis of DPAn-3-derived maresins","Muscarinic acetylcholine receptors","Aromatic a
mines can be N-hydroxylated or N-dealkylated by CYP1A2","Stabilization of p53","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{63612-50-0,63612500,Anandron,Nilandron,"5,5-dimethyl-3-(4-nitro-3-(trifluoromethyl)phenyl)imidazolidine-2,4-dione","5,5dimethyl3(4nitro3(trifluoromethyl)phenyl)imidazolidine2,4dione",Nilutamida,Nilut
amidum,RU-23908,RU23908,"RU 23908","5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin","5,5Dimethyl3(alpha,alpha,alphatrifluoro4nitromtolyl)hydantoin",Nilandrone,U,T0272,1504152,Pr
estw-928,Nilutamide,NILUTAMIDE}

> <pdid>
PD001255

> <targets>
{}

> <classes>
{antiandrogen}

> <pubchem_cids>
{4493}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   10.4996   -2.6110    0.0000 F   0  0
    8.9996   -2.6110    0.0000 C   0  0
    8.2496   -3.9100    0.0000 C   0  0
    6.7496   -3.9099    0.0000 C   0  0
    5.9995   -2.6109    0.0000 C   0  0
    6.7496   -1.3119    0.0000 C   0  0
    8.2496   -1.3119    0.0000 C   0  0
    4.4987   -2.6078    0.0000 C   0  0
    3.7464   -3.9055    0.0000 O   0  0
    3.7501   -1.3070    0.0000 C   0  0
    2.2493   -1.3039    0.0000 C   0  0
    1.5008   -0.0031    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -3.8909    1.2065    0.0000 N   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 N   0  0
   -3.8909   -1.2065    0.0000 C   0  0
   -3.4207   -2.6309    0.0000 O   0  0
   -3.4273    2.6338    0.0000 C   0  0
   -4.3416    3.8166    0.0000 C   0  0
   -3.7717    5.2042    0.0000 C   0  0
   -2.2852    5.4044    0.0000 C   0  0
   -1.3685    4.2170    0.0000 C   0  0
   -1.9384    2.8295    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22014

> <plate>
PLATE 001

> <well>
D3

> <supplier_cmpd_name>
Spiperone

> <ctcr_id>
5233

> <supplier_cmpd_id>
T0280

> <smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4

> <pd_targets>
{NPSR1,GMNN,BLM,PMP22,HRH1,HTR1B,HTR1D,HTR2A,HTR2B,HTR6,HTR7,CYP2C19,DRD2,ADRA1D,CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,ADRA1A,AMPC,CYP2D6,SLC18A3,HTR2C,DRD5,ADRA1B,SIGMAR1,HTR1A,HLA-A,ADRA2C,ADRA2A,HTR1F,DRD3
,HIF1A,CYP3A4,HTR5A,DRD4,DRD1,CYP1A2,SCN1A,SCN2A,SCN3A,RECQL,TSHR,MAPK1,HTR1E,ADRA2B,LEF,CSN2,HTR3A,SLC6A4,SLC22A1,LMNA,FFP,HTR5B}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein",Enzyme,Transporter,"Surface antigen","Transcription factor","Ion channel","Secreted protein","Other nuclear protein","Family A G protein-coupled receptor","
Cytochrome P450",Hydrolase,"Electrochemical transporter","Voltage-gated ion channel",Kinase,Protease,"Ligand-gated ion channel",Transferase,"Peptide receptor (family A GPCR)","Small molecule receptor 
(family A GPCR)","Cytochrome P450 family 2","SLC superfamily of solute carriers","Cytochrome P450 family 3","Cytochrome P450 family 1","Voltage-gated sodium channel","Protein Kinase","Metallo protease
","5HT3 receptor","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","SLC18 family of vesicular amine transporters","Cytochrome P450 
family 3A","Cytochrome P450 family 1A","Glycohormone receptor","CMGC protein kinase group","Metallo protease MAE clan","SLC06 neurotransmitter transporter family","SLC22 family of organic cation and a
nion transporters","Neuropeptide receptor","Histamine receptor","Serotonin receptor","Cytochrome P450 2C19","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Cytochrome P450 2D6","Cy
tochrome P450 3A4","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Metallo protease M34 family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Other protein targets","Ion channels","G protein-coupled receptors","Cytochrome P450","SLC superfamily of solute carriers","Sigma receptors","Kinases (EC 2.7.x.x)","Li
gand-gated ion channels","Neuropeptide S receptor","Histamine receptors","5-Hydroxytryptamine receptors","CYP2 family: drug metabolising subset","Dopamine receptors",Adrenoceptors,"Acetylcholine recep
tors (muscarinic)","SLC18 family of vesicular amine transporters","CYP3 family","CYP1 family","Glycoprotein hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-HT<sub>3</sub> recepto
rs","SLC6 neurotransmitter transporter family","SLC22 family of organic cation and anion transporters","Mitogen-activated protein kinases (MAP kinases)","Monoamine transporter subfamily","Organic cati
on transporters (OCT)","ERK subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","DNA Repair","Developmental Biology","Signal Transduction",Metabolism,"Neuronal System","Immune System","Cellular responses to external stimuli","Transport of small molecules","I
nfectious disease",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synapses","Adaptive Immune System","C
ellular responses to stress","Metabolism of lipids","Innate Immune System","SLC-mediated transmembrane transport","Leishmania infection","Mitotic G1 phase and G1/S transition","Homology Directed Repai
r","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding","Phase I - Functionalization of compounds","Neurotransmitter release cycle","SARS-CoV Infections","Class I MHC
 mediated antigen processing & presentation","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Uptake and actions of bacterial t
oxins","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter clearance","Transport of bile salts and organic acids","metal ions and amine compounds","M Phase","Leishmania
 parasite growth and survival","G1/S Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by sub
strate type","Acetylcholine Neurotransmitter Release Cycle","Potential therapeutics for SARS","Antigen processing-Cross presentation","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Facto
r Alpha","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Uptake and function of anthrax toxins","Serotonin clearance from the synaptic cleft","Organic cation/anion/zwitterion
 transport","Mitotic Metaphase and Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","HDR through Homologous Recombination (HRR
)","Amine ligand-binding receptors",Xenobiotics,"Endosomal/Vacuolar pathway","Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Organic cation transport","Mitotic Anaphase","ADOR
A2B mediated anti-inflammatory cytokines production","Homologous DNA Pairing and Strand Exchange","Histamine receptors","Serotonin receptors","CYP2E1 reactions","Dopamine receptors",Adrenoceptors,"Mus
carinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Pres
ynaptic phase of homologous DNA pairing and strand exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","ERK/MAPK targets","ERKs are inact
ivated"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,DRD1,DRD2,DRD3,DRD4,DRD5,HTR1A,HTR1D,HTR2A,HTR2B,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{spiperone,Spiropitan,Spiroperidol,749-02-0,749020,Espiperona,Spiperonum,(3H)spiperone,(3H)-spiperone,"R 5147","E 525",UNII-4X6E73CJ0Q,UNII4X6E73CJ0Q,"NSC 170983",MLS000028615,Spiroperidol;R-5147,Spir
operidol;R5147,8-(3-(p-Fluorobenzoyl)propyl)-1-phenyl-1,8(3(pFluorobenzoyl)propyl)1phenyl1,3,8-triazaspiro(4.5)decan-4-on,8triazaspiro(4.5)decan4on,T0280,1501152,Prestw-288,Spiperone,SPIPERONE}

> <pdid>
PD001491

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{5265}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8926   -3.7566    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22015

> <plate>
PLATE 001

> <well>
D4

> <supplier_cmpd_name>
Flurbiprofen

> <ctcr_id>
3366

> <supplier_cmpd_id>
T0291

> <smiles>
CC(C(O)=O)c1ccc(c(F)c1)c2ccccc2

> <pd_targets>
{PTGS1,PTGS2,FABP2,FABP1,KMT2A,MEN1,TSHR,AKR1C2,AKR1C3,SLC22A6,ASIC1,CYP2C19,MAPT,HPGD,CYP1A2,APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,CYP2C9,HIF1A,LMNA,ALD}

> <pathway_gtopdb>
{Enzyme,"Auxiliary transport protein","Epigenetic regulator","Membrane receptor",Transporter,"Ion channel",Oxidoreductase,"Fatty acid binding protein family",Reader,"Family A G protein-coupled recepto
r","Electrochemical transporter","Ligand-gated ion channel",Bromodomain,"Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Acid-sensing ion channel","Glycohormone receptor","SLC2
2 family of organic cation and anion transporters","Other cytosolic protein","Transcription factor","Other nuclear protein","Cytochrome P450",Protease,"Cytochrome P450 family 2","Cytochrome P450 famil
y 1","Aspartic protease","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Aspartic protease AD clan","Cytochrome P450 2C19","Cytochrome P450 1A1","Aspartic protease A22A subfamily","Cytochrome
 P450 2C9","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Ion channels","Eicosanoid turnover","Fatty acid-binding proteins","G protein-coupled receptors","SLC superfamily of solute carriers","Ligand-ga
ted ion channels",Cyclooxygenase,"Glycoprotein hormone receptors","Prostaglandin synthases","SLC22 family of organic cation and anion transporters","Acid-sensing (proton-gated) ion channels (ASICs)","
Organic anion transporters (OATs)","Cytochrome P450","CYP2 family: drug metabolising subset","CYP1 family"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport","Ion channel transport","Fatty acid metabolism","Biosynthesis of s
pecialized proresolving mediators (SPMs)","Triglyceride metabolism","Regulation of lipid metabolism by PPARalpha","Leishmania infection","Metabolism of steroids","Transport of bile salts and organic a
cids","metal ions and amine compounds","Stimuli-sensing channels","Arachidonic acid metabolism","Biosynthesis of DPA-derived SPMs","Triglyceride catabolism","PPARA activates gene expression","Leishman
ia parasite growth and survival","Bile acid and bile salt metabolism","Organic cation/anion/zwitterion transport","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs"
,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Organic anion transport","ADORA2B mediated anti-inflammatory cytokines production","Synt
hesis of bile acids and bile salts via 24-hydroxycholesterol","Neuronal System","Cellular responses to external stimuli","Cell Cycle","Biological oxidations","Transmission across Chemical Synapses","C
ellular responses to stress",Mitotic,"Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Cellular response to hypoxia","M Phase","Cytochrome P
450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","
Mitotic Metaphase and Anaphase",Xenobiotics,"Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Mitotic Anaphase","CYP2E1 reactions","Activation of AMPK downstream of NMDARs",
"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{APH1B,BACE1,IKBKG,PSEN1,PSEN2,PTGS1,PTGS2}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{5104-49-4,5104494,Ansaid,Froben,Antadys,"2-(2-fluorobiphenyl-4-yl)propanoic acid","2(2fluorobiphenyl4yl)propanoic acid",Cebutid,Flurofen,Anside,"3-Fluoro-4-phenylhydratropic acid","3Fluoro4phenylhydr
atropic acid",Ocufen,"2-(3-fluoro-4-phenylphenyl)propanoic acid","2(3fluoro4phenylphenyl)propanoic acid","Flurbiprofene (INN-French)","Flurbiprofene (INNFrench)",Flurbiprofenum,SAM002564209,SAM0012469
61,1500308,Prestw-917,S1679,CPD000042823,FLURBIPROFEN,Flurbiprofen}

> <pdid>
PD002326

> <targets>
{Others}

> <classes>
{analgesic,Others,antiinflammatory}

> <pubchem_cids>
{3394}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22016

> <plate>
PLATE 001

> <well>
D5

> <supplier_cmpd_name>
Clofarabine

> <ctcr_id>
7109

> <supplier_cmpd_id>
T0297

> <smiles>
Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F

> <pd_targets>
{RRM2,PDE2A,RRM1,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Phosphodiesterase,Transferase,"Phosphodiesterase 2","Phosphodiesterase 2A"}

> <pathway_chembl>
{Enzymes,"1.17.4.1 Ribonucleoside-diphosphate reductases","Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Cell Cycle",Hemostasis,Metabolism,Mitotic,"Platelet homeostasis","Metabolism of nucleotides","Mitotic G1 phase and G1/S transition","Nitric oxide stimulates guanylate cyclase","Interconversion of nu
cleotide di- and triphosphates","G1/S Transition","cGMP effects","G1/S-Specific Transcription","E2F mediated regulation of DNA replication","Inhibition of replication initiation of damaged DNA by RB1/
E2F1"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{Clofarabine,123318-82-1,123318821,Clolar,Evoltra,Clofarex,CAFdA,Cl-F-Ara-A,ClFAraA,C1-F-Ara-A,C1FAraA,UNII-762RDY0Y2H,UNII762RDY0Y2H,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-a
mine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)9Hpurin6amine,2-Chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine,2Chloro9(2deoxy2fluorobetaDarabinofuranosyl)adenine,CHEBI:681569,762RDY0Y2H,
T0297,S1218,clofarabine}

> <pdid>
PD001322

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{}

> <pubchem_cids>
{119182}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  1  0            999 V2000
   12.2002   -0.3280    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9523    1.9974    0.0000 C   0  0  2  0  0  0
    6.4523    1.9998    0.0000 C   0  0
    7.2002    3.3000    0.0000 C   0  0
    6.4482    4.5979    0.0000 C   0  0
    4.9482    4.5955    0.0000 N   0  0
    4.2002    3.2953    0.0000 C   0  0  2  0  0  0
    2.7342    2.9815    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.9725   -5.0026    0.0000 C   0  0
    2.7205   -3.7024    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 O   0  0
    9.7002   -0.3280    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13  8  1  0
 13 14  1  0
 14  6  1  0
  5 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 23 27  1  0
 27  4  1  0
 27 18  2  0
 21 28  1  0
 28 29  1  0
 28 30  2  0
M  CHG  2   1  -1  31   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22017

> <plate>
PLATE 001

> <well>
D6

> <supplier_cmpd_name>
Moxifloxacin hydrochloride

> <ctcr_id>
1913

> <supplier_cmpd_id>
T0331

> <smiles>
[Cl-].COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O.[H+]

> <pd_targets>
{SKA,GYRA,GYRB,PARC,KCNH2,SCN5A,PARE,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Isomerase,"Voltage-gated ion channel","Potassium channels","Voltage-gated sodium channel","Voltage-gated potassium channel"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","DNA topoisomerases","Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction","Developmental Biology","Cell Cycle","Cardiac conduction","Nervous system development",Mitotic,"Phase 3 - rapid repolarisation","Axon guidance","Mitotic G1 phase and G1/S transit
ion","L1CAM interactions","G0 and Early G1","Interaction between L1 and Ankyrins","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{AC-1275,BCP9000963,"Moxifloxacin hydrochloride",186826-86-8,"Moxifloxacin HCl",Avelox,Avalox,Vigamox,"Moxifloxacin (Hydrochloride)","BAY 12-8039",Izilox,UNII-C53598599T,Bay-12-8039,CHEBI:7008,Moxeza,
MFCD00949117,C53598599T,DSSTox_CID_25921,DSSTox_RID_81224,DSSTox_GSID_45921,"Moxifloxacine hydrochloride","186826-86-8 (HCl); 354812-41-2 (free base)",Octegra,Actira,"Vigamox (TN)","Avelox (TN)",MFLX,
CAS-186826-86-8,Moxivig,Vegamox,"BAY12-8039 HCl","Moxifloxacin, HCl",NCGC00095130-01,BAY12-8039,"Moxifloxacin hydrochloride (USAN:USP)","AVELOX IN SODIUM CHLORIDE 0.8 IN PLASTIC CONTAINER",CPD00046918
5,cc-97,C21H25ClFN3O4,SCHEMBL37285,MLS001401368,CHEMBL1200735,DTXSID4045921,ACT02692,AMY25227,BCP03623,Tox21_111439,AL-15469A,CM0156,"Moxifloxacin hydrochloride (JAN/USP)",AKOS015920132,AKOS016015225,
CCG-100924,CS-1063,KS-1181,NC00174,NCGC00271749-02,AT-15459,HY-66011,O381,SMR000469185,BCP0726000173,AB0016427,"Moxifloxacin hydrochloride, >=98 (HPLC)",M2479,S1465,SW197554-3,D00874,S-3681,826M868,Q2
7107395,"186826-86-8  151096-09-2(base)","Moxifloxacin hydrochloride, VETRANAL(TM), analytical standard","Moxifloxacin hydrochloride, European Pharmacopoeia (EP) Reference Standard",SAM001246654}

> <pdid>
PD010166

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{101526}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 15 16  0  0  0  0            999 V2000
    2.5532   -4.4223    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 14 15  1  0
 15  2  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22018

> <plate>
PLATE 001

> <well>
D7

> <supplier_cmpd_name>
Riluzole

> <ctcr_id>
2916

> <supplier_cmpd_id>
T0349

> <smiles>
Nc1sc2cc(OC(F)(F)F)ccc2n1

> <pd_targets>
{KCNN3,RORC,CYP3A4,BLM,TP53,GMNN,TRPC5,LMNA,NFKB1,PTR1,KCNH2,KCNN4,CYP1A2,SCN2A,PKM,NPC1,GAA,PYK,SMN1,HTR1A,KCNN2,KCNN1,PMP22,RAB9A,ALOX15,HSD17B10,MAPK1,SLC6A2,SCN10A,SCN11A,SCN1A,SCN3A,SCN4A,SCN5A,S
CN7A,SCN8A,SCN9A,KCND3,KCND2,KCNK4,KCNK2,SLC7A11}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Other cytosolic protein",Transporter,"Epigenetic regulator","Membrane receptor","Voltage-gated ion channel"
,"Nuclear receptor","Cytochrome P450",Oxidoreductase,Hydrolase,Transferase,Reader,"Family A G protein-coupled receptor",Kinase,"Electrochemical transporter","Potassium channels","Nuclear hormone recep
tor subfamily 1","Cytochrome P450 family 3","Transient receptor potential channel","Cytochrome P450 family 1","Voltage-gated sodium channel","Methyl-lysine/arginine binding protein","Small molecule re
ceptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Calcium-activated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Voltage-
gated potassium channel","Cytochrome P450 family 1A","Tudor domain","Monoamine receptor","CMGC protein kinase group","SLC06 neurotransmitter transporter family","Two-pore domain potassium channel","SL
C03 and SLC07 families of heteromeric amino acid transporters (HATs)","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4","Cytochrome P450 1A1","Serotonin receptor","CMGC pro
tein kinase MAPK family","SLC07 Cationic amino acid transporter/glycoprotein-associated family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Voltage-gated ion channels","Nuclear hormone receptors","Cytochrome P450","2.7.1.40 Pyruvate kinases","SLC superfamily of solute carriers","3.2.1.- Glyc
osidases","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Potassium channels","1F. Retinoic acid-related orphans","CYP3 family","Transient Receptor Potential channels","CYP
1 family","Voltage-gated sodium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","SLC6 neurotransmitter
 transporter family","SLC3 and SLC7 families of heteromeric amino acid transporters (HATs)","Calcium- and sodium-activated potassium channels","Voltage-gated potassium channels","Mitogen-activated pro
tein kinases (MAP kinases)","Monoamine transporter subfamily","Two P domain potassium channels","SLC7 family","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"DNA Repair","Cell Cycle","Developmental Biology","Immune System","Muscle contraction","Transport of small molecules",Disease,"Metabolis
m of RNA","Signal Transduction","Potassium Channels","RNA Polymerase II Transcription","Metabolism of lipids","DNA Double-Strand Break Repair","Cell Cycle Checkpoints",Mitotic,"Nervous system developm
ent","Cytokine Signaling in Immune system","Cardiac conduction","Biological oxidations","Metabolism of carbohydrates","Plasma lipoprotein assembly",remodeling,"and clearance","Diseases of metabolism",
"Metabolism of non-coding RNA","Signaling by GPCR","Signaling by Rho GTPases","Metabolism of amino acids and derivatives","Innate Immune System","Disorders of transmembrane transporters","SLC-mediated
 transmembrane transport","Ca2+ activated K+ channels","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repair","G1/S DNA Damage Checkpoin
ts","Mitotic G1 phase and G1/S transition","Axon guidance","M Phase","Signaling by Interleukins","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Glucose metabolism","Plasm
a lipoprotein clearance","Diseases of carbohydrate metabolism","snRNP Assembly","GPCR ligand binding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Rho GTPase cycle","Branched-chai
n amino acid catabolism","Toll-like Receptor Cascades","SLC transporter disorders","Phase 1 - inactivation of fast Na+ channels","Tandem pore domain potassium channels","Transport of inorganic cations
/anions and amino acids/oligopeptides","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","p53-Depen
dent G1/S DNA damage checkpoint","G1/S Transition","Netrin-1 signaling","Mitotic Metaphase and Anaphase","Interleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","L1CAM interact
ions",Glycolysis,"LDL clearance","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","RHOBTB GTPase Cycle","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","Defe
ctive SLC6A2 causes orthostatic intolerance (OI)","TWIK related potassium channel (TREK)","Amino acid transport across the plasma membrane","RUNX3 Regulates Immune Response and Cell Migration","Biosyn
thesis of maresins","HDR through Homologous Recombination (HRR)","p53-Dependent G1 DNA Damage Response","Activation of the pre-replicative complex","Role of second messengers in netrin-1 signaling","M
itotic Anaphase","Interleukin-1 signaling",Xenobiotics,"Interaction between L1 and Ankyrins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","RHOBTB3 ATPase cycle","Biosynthe
sis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","Homologous DNA Pairing and Strand Exchange","Stabilization of p53","Nuclear Envelope (NE) Reassemb
ly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Serotonin receptors","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP
 kinase activation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/
 Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{KCNK10,KCNK2,KCNK4,KCNN4,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,SLC7A11}

> <broad_moa>
{"glutamate inhibitor"}

> <synonyms>
{riluzole,1744-22-5,1744225,Rilutek,2-Amino-6-(trifluoromethoxy)benzothiazole,2Amino6(trifluoromethoxy)benzothiazole,6-(trifluoromethoxy)benzo(d)thiazol-2-amine,6(trifluoromethoxy)benzo(d)thiazol2amin
e,"6-(trifluoromethoxy)-1,3-benzothiazol-2-amine","6(trifluoromethoxy)1,3benzothiazol2amine",RP-54274,RP54274,2-amino-6-trifluoromethoxybenzothiazole,2amino6trifluoromethoxybenzothiazole,2-Benzothiazo
lamine,2Benzothiazolamine,6-(trifluorome,6(trifluorome,T0349,1505348,Riluzole,RILUZOLE}

> <pdid>
PD000919

> <targets>
{GABA Receptor,Sodium Channel}

> <classes>
{anticonvulsant,glutamate release inhibitor,anti-ALS,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5070}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7973    0.0000 C   0  0
    9.8644    9.2232    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    7.3946   10.0295    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.9312    7.4874    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 12  1  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 29 30  2  3
 30  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22019

> <plate>
PLATE 001

> <well>
D8

> <supplier_cmpd_name>
Risperidal

> <ctcr_id>
4092

> <supplier_cmpd_id>
T0351

> <smiles>
CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1

> <pd_targets>
{HTR3A,ADRB2,HTR1A,HTR1B,SCN10A,HTR2A,DRD2,DRD3,ADRA1A,ADRA1B,ADRA1D,HRH1,ADRA2C,SLC6A4,CYP2C19,PMP22,CYP2D6,HTR2C,ALB,HTR2B,GABRA1,KCNH2,HTR6,CHRM1,HTR1D,SLC6A3,ADRA2B,CACNA1C,CHRM2,TBXA2R,HTR7,H1-0,
HTR1E,DRD4,GLRA1,GSC2,ADRA2A,NET,TSHR,CHRM3,CHRM4,CHRM5,SIGMAR1,HTR1F,ARRB1,ADRB1,CCKBR,OPRK1,DRD5,OPRD1,HTR5A,CCK,CYSLTR1,OPRM1,TAC1,SLC22A2,SLC47A1,HRH2,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Transporter,Enzyme,"Unclassified protein","Secreted protein","Other nuclear protein","Ligand-gated ion channel","Family A G protein-coupled receptor","Voltage-gated 
ion channel","Electrochemical transporter","Cytochrome P450",Transferase,"5HT3 receptor","Small molecule receptor (family A GPCR)","Voltage-gated sodium channel","SLC superfamily of solute carriers","
Cytochrome P450 family 2","GABA-A receptor","Potassium channels","Voltage-gated calcium channel","Glycine receptor","Peptide receptor (family A GPCR)","Monoamine receptor","SLC06 neurotransmitter tran
sporter family","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Voltage-gated potassium channel","Lipid-like ligand receptor (family A GPCR)","Glycohormone receptor","Short peptide receptor (
family A GPCR)","SLC22 family of organic cation and anion transporters","SLC47 family of multidrug and toxin extrusion transporters","Adrenergic receptor","Serotonin receptor","Dopamine receptor","His
tamine receptor","Cytochrome P450 2C19","Cytochrome P450 2D6","Acetylcholine receptor","Prostanoid receptor","Cholecystokinin receptor","Opioid receptor","Leukotriene receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Other protein targets","Ligand-gated ion channels","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","Cyto
chrome P450","Sigma receptors","5-HT<sub>3</sub> receptors",Adrenoceptors,"5-Hydroxytryptamine receptors","Voltage-gated sodium channels","Dopamine receptors","Histamine receptors","SLC6 neurotransmit
ter transporter family","CYP2 family: drug metabolising subset","GABA<sub>A</sub> receptors","Potassium channels","Acetylcholine receptors (muscarinic)","Voltage-gated calcium channels","Prostanoid re
ceptors","Glycine receptors","Glycoprotein hormone receptors","Cholecystokinin receptors","Opioid receptors","Leukotriene receptors","SLC22 family of organic cation and anion transporters","SLC47 fami
ly of multidrug and toxin extrusion transporters","Monoamine transporter subfamily","Voltage-gated potassium channels","Organic cation transporters (OCT)"}

> <pathway_reactome>
{"Neuronal System",Disease,"Signal Transduction","Developmental Biology",Metabolism,"Muscle contraction","Cellular responses to external stimuli","Gene expression (Transcription)","Transport of small 
molecules","Transmission across Chemical Synapses","Infectious disease","Signaling by GPCR","Nervous system development","Biological oxidations","Metabolism of lipids","Cardiac conduction","Disorders 
of transmembrane transporters","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","SLC-mediated transme
mbrane transport","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania infection","GPCR ligand binding","Axon guidance","Neurotransmitter clearance","Phase I - Functionalizati
on of compounds","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Metabolism of steroids","Phase 3 - rapid repolarisation","SLC transporter disorders","Cellular Senescence","SARS-CoV 
Infections","Oncogenic MAPK signaling","GPCR downstream signalling","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compounds","Leishmania parasite gr
owth and survival","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Serotonin clearance from the synaptic cleft","Cytochrome P450 - arranged by substrate type","Bile acid and bile salt met
abolism","GABA receptor activation","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","NCAM signaling for neurite out-growth","DNA Damage/Telomere Stress Induced Senescence","Potential
 therapeutics for SARS","Signaling by RAS mutants","G alpha (q) signalling events","Transcriptional Regulation by MECP2","G alpha (i) signalling events","Organic cation/anion/zwitterion transport","An
ti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Interaction between L1 and Ankyrins",Xenobiotics,"Recycling of bile acids and salts","NCAM1 interact
ions","Eicosanoid ligand-binding receptors","Formation of Senescence-Associated Heterochromatin Foci (SAHF)","Signaling downstream of RAS mutants","Gastrin-CREB signalling pathway via PKC and MAPK","M
ECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Organic cation transport","ADORA2B mediated anti-inflammatory cytokines production","Serotonin r
eceptors","Dopamine receptors","Histamine receptors",Adrenoceptors,"CYP2E1 reactions","Muscarinic acetylcholine receptors","Prostanoid ligand receptors","LTC4-CYSLTR mediated IL4 production","G-protei
n activation","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D,ADRA2A,ADRA2B,ADRA2C,DRD1,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2C,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{RESTW102,risperidone,106266-06-2,106266062,Risperidal,Risperdal,Rispolept,"Risperdal Consta",Risperin,Rispolin,Sequinan,Apexidone,Risperidonum,Risperidona,"Risperdal M-Tab","Risperdal MTab",Belivon,P
sychodal,Spiron,"R 64 766",C23H27FN4O2,UNII-L6UH7ZF8HC,UNIIL6UH7ZF8HC,"R 64766",R-64766,R64766,"R 64",7,T0351,SAM001246595,Prestw-1029,CPD000466323,Risperidone}

> <pdid>
PD000218

> <targets>
{5-HT Receptor,Dopamine Receptor,P-glycoprotein}

> <classes>
{GPCR/G Protein,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{5073}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 36  0  0  1  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.3667   -4.3062    0.0000 O   0  0
   -1.1988   -2.7813    0.0000 C   0  0
   -1.7813   -1.3990    0.0000 O   0  0
   -2.1056   -3.9772    0.0000 C   0  0
   -3.5939   -3.7910    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  1  0
 18 19  1  6
 18 20  1  0
 20  8  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25  7  1  0
 25 26  1  6
 25 27  1  0
 27  5  1  0
 27 28  1  0
 28  2  1  0
 27 29  1  6
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22020

> <plate>
PLATE 001

> <well>
D9

> <supplier_cmpd_name>
Fluocinolone acetonide

> <ctcr_id>
3680

> <supplier_cmpd_id>
T0367

> <smiles>
CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <pd_targets>
{LMNA,PGR,NR3C1,HIF1A,KDM4E,MAPK1,ANXA1,ANXA2,ANXA3,ANXA4,ANXA5}

> <pathway_gtopdb>
{"Other nuclear protein","Transcription factor","Epigenetic regulator",Enzyme,"Ion channel","Nuclear receptor",Eraser,Kinase,"Other ion channel","Nuclear hormone receptor subfamily 3","Lysine demethyl
ase","Protein Kinase",Annexin,"Nuclear hormone receptor subfamily 3 group C","Jumonji domain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear ho
rmone receptor subfamily 3 group C member 1","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Steroid hormone receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK f
amilies","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","Cellular responses to external stimuli","Immune System","Signal Transduction",Hemostasis,Mitotic,"RNA Polymerase II Transcription","Cellular responses 
to stress","Innate Immune System","Signaling by GPCR","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","M Phase","Generic Transcription Pathway","Cellular respon
se to hypoxia","Toll-like Receptor Cascades","GPCR ligand binding","Signaling by Interleukins","Response to elevated platelet cytosolic Ca2+","Mitotic Metaphase and Anaphase","FOXO-mediated transcript
ion","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Toll Like Receptor 5 (TLR5) Cascade","Class A/1 (Rhodopsin-like receptors)","Interleukin-12 family signaling","Platelet
 degranulation","Mitotic Anaphase","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","MyD88 cascade initiated on plasma membrane","Peptide ligand-binding receptors","Int
erleukin-12 signaling","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Formyl peptide receptors bind formyl peptides and many other ligands","Gene and protein expression by JAK-STAT signal
ing after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_000819,Spectrum000819,Spectrum-000819,"Spectrum 000819",Spectrum2_000964,Spectrum2000964,Spectrum2-000964,"Spectrum2 000964",Spectrum3_001747,Spectrum3001747,Spectrum3-001747,"Spectrum3 0017
47",Spectrum4_000554,Spectrum4000554,Spectrum4-000554,"Spectrum4 000554",Spectrum5_000710,Spectrum5000710,Spectrum5-000710,"Spectrum5 000710",BSPBio_003454,BSPBio003454,BSPBio-003454,"BSPBio 003454",K
BioGR_001247,KBioGR001247,KBioGR-001247,"KBioGR 001247",KBioSS_001299,KBioSS001299,KBioSS-001299,"KBioSS 001299",SPECTRUM1500302,SPBio_000967,SPBio000967,SPBio-000967,"SPBio 000967",SCHEMBL13046617,KB
io2_001299,KBio2001299,KBio2-001299,"KBio2 001299",KBio2_003867,KBio2003867,KBio2-003867,"KBio2 003867",KBio2_006435,KBio2006435,KBio2-006435,"KBio2 006435",KBio3_002674,KBio3002674,KBio3-002674,"KBio
3 002674",HMS2091,T0367,1500302,"Fluocinolone acetonide","FLUOCINOLONE ACETONIDE"}

> <pdid>
PD002329

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6710651}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -1.6193    3.9803    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4846    7.2349    0.0000 S   0  0
    1.0630    8.6745    0.0000 N   0  0
    2.9422    6.8807    0.0000 O   0  0
    2.5203    8.3200    0.0000 O   0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 F   0  0
   -7.0551    0.4642    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22021

> <plate>
PLATE 001

> <well>
D10

> <supplier_cmpd_name>
Deracoxib

> <ctcr_id>
6944

> <supplier_cmpd_id>
T0484

> <smiles>
COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)F

> <pd_targets>
{PTGS1,PTGS2,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Primary active transporter","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Eicosanoid turnover","ATP-binding cassette transporter family",Cyclooxygenase,"ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Arachidonic acid metabolism","Biosynthesis of DPA-deriv
ed SPMs","Bile acid and bile salt metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Biosynthesis of DPAn-3 SPMs","Synthesis of bile acids and bile salts","Synthesis of bile acids a
nd bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{PTGS2}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{Deracoxib,169590-41-4,169590414,Deramaxx,"SC 46","SC 046","SC 59046",UNII-VX29JB5XWV,UNIIVX29JB5XWV,C17H14F3N3O3S,SC-59046,SC59046,VX29JB5XWV,CHEMBL28636,CHEBI:73032,NCGC00095312-01,NCGC0009531201,DS
STox_CID_25975,DSSToxCID25975,DSSTox-CID-25975,"DSSTox CID 25975",DSSTox_RID_81266,DSSToxRID81266,DSSTox-RID-81266,"DSSTox RID 81266",DSSTox_GSID_45975,DSSToxGSID45975,DSSTox-GSID-45975,"DSSTox GSID 4
5975",Deram,CAS-169590-41-4,CAS169590414,"Deracoxib (U",T0484,1505222,DERACOXIB}

> <pdid>
PD000555

> <targets>
{}

> <classes>
{"COX-2 inhibitor",antiinflammatory,antiarthritic}

> <pubchem_cids>
{3058754}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -3.8976    0.7553    0.0000 O   0  5
   -2.5951    3.0031    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  2  17   1  18  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22022

> <plate>
PLATE 001

> <well>
D11

> <supplier_cmpd_name>
Flutamide

> <ctcr_id>
1718

> <supplier_cmpd_id>
T0489

> <smiles>
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O

> <pd_targets>
{HTT,CYP1A2,HTR4,AADAC,ABCB11,LMNA,ALOX15,CHRM1,AR,CYP3A4,CYP2C9,RORC,ALDH1A1,FTL,CYP2C19,MAPK1,GLA,NFO,CES2,AMPC,PMP22,HTR6,AHR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor",Transporter,"Other nuclear protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor",Hydrolase,"Primary active transpor
ter",Oxidoreductase,"Nuclear receptor",Kinase,"Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","ATP-binding cassette","Nuclear hormone receptor subfamily 3","Cytochrome P450 family
 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1","Protein Kinase","Cytochrome P450 family 1A","Monoamine receptor","ABCB subfamily","Nuclear hormone receptor subfamily 3 group C",
"Cytochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 1A1","Serotonin receptor","Acetylcholine receptor","
Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 3A4","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C19","CMGC protein kinase M
APK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Other protein targets","Cytochrome P450","G protein-coupled receptors","ATP-binding cassette transporter family","Eicosanoid turnover","Nuclear hormone receptors","Kin
ases (EC 2.7.x.x)","Aryl hydrocarbon receptor","CYP1 family","5-Hydroxytryptamine receptors","ABCB subfamily",Lipoxygenases,"Acetylcholine receptors (muscarinic)","Steroid hormone receptors","CYP3 fam
ily","CYP2 family: drug metabolising subset","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","3C. 3-Ketosteroid receptors","Mitogen-activated protein kinases (MAP k
inases)","ERK subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,Disease,"Cell Cycle","Signal Transduction","Vesicle-mediated transport","Immune System","Developmental Biology","RNA Polymerase II Transcription","Biologi
cal oxidations","Infectious disease","Metabolism of lipids",Mitotic,"Signaling by GPCR","Membrane Trafficking","Innate Immune System","Nervous system development","Generic Transcription Pathway","Phas
e I - Functionalization of compounds","Leishmania infection","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","GPCR ligand binding","trans-Golgi Network V
esicle Budding","Toll-like Receptor Cascades","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Transcriptional Regulation by MECP2","Cytochrome P450 - arrang
ed by substrate type","Leishmania parasite growth and survival","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like rece
ptors)","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Ethanol oxidation","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (
TLR5) Cascade","Glycosphingolipid metabolism","Regulation of MECP2 expression and activity",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids an
d bile salts","Mitotic Anaphase","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","RUNX2 regulates bone development","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell 
Migration","MyD88 cascade initiated on plasma membrane","Endogenous sterols","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production
","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived protectins and resolvins","Muscarinic acetylcholine receptor
s","RUNX2 regulates osteoblast differentiation","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAP kinase activation","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AHR,AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{flutamide,13311-84-7,13311847,Eulexin,Niftolide,Niftholide,2-Methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide,2MethylN(4nitro3(trifluoromethyl)phenyl)propanamide,NFBA,niftolid,Drogenil,"Sch 13
521",Flutamin,"Cebatrol, veterinary",Flutamida,Flutamidum,Sch-13521,Sch13521,4'-Nitro-3'-trifluoromethylisobutyra,4'Nitro3'trifluoromethylisobutyra,T0489,SAM002264612,1500995,Prestw-180,Flutamide,CPD0
00058187,FLUTAMIDE}

> <pdid>
PD001517

> <targets>
{}

> <classes>
{antiandrogen}

> <pubchem_cids>
{3397}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 39  0  0  1  0            999 V2000
   -6.4717  -14.5676    0.0000 C   0  0
   -6.0099  -13.1405    0.0000 C   0  0
   -4.5425  -12.8257    0.0000 N   0  0
   -3.5342  -13.9374    0.0000 C   0  0
   -2.0679  -13.6212    0.0000 C   0  0
   -4.0804  -11.3978    0.0000 C   0  0
   -2.6130  -11.0830    0.0000 C   0  0
   -2.1509   -9.6551    0.0000 N   0  0
   -0.6835   -9.3403    0.0000 C   0  0
    0.3219  -10.4535    0.0000 O   0  0
   -0.2222   -7.9149    0.0000 C   0  0
    1.2028   -7.4466    0.0000 C   0  0
    2.4192   -8.3243    0.0000 C   0  0
    1.1979   -5.9466    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.1079   -6.7042    0.0000 C   0  0
   -2.6079   -6.7003    0.0000 C   0  0
    8.9536   -4.6590    0.0000 O   0  0
    8.9536   -6.1590    0.0000 C   0  0  1  0  0  0
    7.6536   -6.9090    0.0000 C   0  0
    6.3536   -6.1590    0.0000 C   0  0
    6.3536   -4.6590    0.0000 O   0  0
    5.0543   -6.9086    0.0000 O   0  0
   10.2536   -6.9090    0.0000 C   0  0
   10.2536   -8.4090    0.0000 O   0  0
   11.5529   -6.1594    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 17  1  0
 27 21  1  0
 15 28  2  0
 28 11  1  0
 28 29  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 36 38  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22023

> <plate>
PLATE 001

> <well>
E2

> <supplier_cmpd_name>
Sunitinib

> <ctcr_id>
7456

> <supplier_cmpd_id>
T0374L

> <smiles>
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C.O[C@@H](CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Sunitinib malate",341031-54-7,341031547,Sutent,"SU011248 L-malate salt","SU011248 Lmalate salt",PHA-290940AD,PHA290940AD,UNII-LVX8N1UT73,UNIILVX8N1UT73,SU010398,"SU 011248",SU-11248,SU11248,LVX8N1UT
73,"SU-011248 L-malate salt",SU011248,MFCD08282795,SU-010398,"SU 11248","Sunitinib malate (USAN)","PDGF TK antagonist",S1042,sunitinib,"Sunitinib Malate"}

> <pdid>

> <targets>
{VEGFR-PDGFR,c-Kit,Flt,VEGFR,PDGFR}

> <classes>
{}

> <pubchem_cids>
{6456015}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 62 66  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    5.1000    0.7500    0.0000 O   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  0
   38.9032    2.6332    0.0000 C   0  0
   38.2885    1.2649    0.0000 S   0  0
   39.1665    0.0487    0.0000 O   0  0
   39.7808    1.4169    0.0000 O   0  0
   36.7953    1.1135    0.0000 C   0  0
   35.9168    2.3304    0.0000 C   0  0
   34.4237    2.1789    0.0000 N   0  0
   33.5452    3.3958    0.0000 C   0  0
   32.0546    3.2447    0.0000 C   0  0
   31.0526    4.3610    0.0000 O   0  0
   29.7002    3.7421    0.0000 C   0  0
   29.8358    2.2610    0.0000 C   0  0
   31.3025    1.9468    0.0000 C   0  0
   28.4006    4.4925    0.0000 C   0  0
   28.4005    5.9925    0.0000 C   0  0
   27.1015    6.7425    0.0000 C   0  0
   25.8025    5.9924    0.0000 C   0  0
   24.5034    6.7424    0.0000 N   0  0
   23.2044    5.9924    0.0000 C   0  0
   23.2044    4.4924    0.0000 N   0  0
   24.5034    3.7424    0.0000 C   0  0
   24.5004    2.2416    0.0000 N   0  0
   23.1995    1.4930    0.0000 C   0  0
   23.1943   -0.0070    0.0000 C   0  0
   21.8927   -0.7525    0.0000 C   0  0
   20.5962    0.0020    0.0000 C   0  0
   19.2954   -0.7466    0.0000 O   0  0
   19.2924   -2.2474    0.0000 C   0  0
   17.9916   -2.9960    0.0000 C   0  0
   17.9863   -4.4961    0.0000 C   0  0
   16.6847   -5.2416    0.0000 C   0  0
   15.3883   -4.4871    0.0000 C   0  0
   15.3934   -2.9872    0.0000 C   0  0
   14.0970   -2.2327    0.0000 F   0  0
   16.6950   -2.2416    0.0000 C   0  0
   20.6014    1.5020    0.0000 C   0  0
   19.3050    2.2565    0.0000 Cl  0  0
   21.9030    2.2475    0.0000 C   0  0
   25.8025    4.4924    0.0000 C   0  0
   27.1015    3.7424    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 51  1  0
 48 58  1  0
 58 59  1  0
 58 60  2  0
 60 45  1  0
 43 61  1  0
 61 39  1  0
 61 62  2  0
 62 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22024

> <plate>
PLATE 001

> <well>
E3

> <supplier_cmpd_name>
Lapatinib ditosylate monohydrate

> <ctcr_id>
2541

> <supplier_cmpd_id>
T0078L

> <smiles>
Cc1ccc(cc1)[S](O)(=O)=O.Cc2ccc(cc2)[S](O)(=O)=O.C[S](=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <pd_targets>
{AURKB,RET,ERBB2,EGFR,ABL1,ABCB11,PDGFRB,ERBB3,KCNH2,CYP3A5,CDK2,INSR,PIK3C2B,TUBA1A,SLK,KMT2A,MEN1,PI4KB,MAP2K5,STK10,MAP2K7,RIPK2,CYP3A4,PIK3C2G,ERBB4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Structural protein","Epigenetic regulator",Kinase,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450",Transferase,Reader,"Protein Kinase","ATP
-binding cassette","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Other protein kinase group","TK protein kinase group","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P45
0 family 3A","CMGC protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR fami
ly","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Cytochrome P450 3A5","CMGC protein kinase CDK family","Tyrosine protein kinase InsR family","STE protein kinase STE20 f
amily","STE protein kinase STE7 family","TKL protein kinase RIPK family","Cytochrome P450 3A4","CMGC protein kinase CDC2 subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x
.x)",Tubulins,"Receptor kinases","ABCB subfamily","Potassium channels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Steri
le 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","
STE20 family","1-phosphatidylinositol 4-kinase family","STE7 family","TKL: Tyrosine kinase-like","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"CDK1 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type III RTKs: PD
GFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology","Signal Transduction",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Immune System","Neuronal System",Mitotic,"Nervous system developm
ent","Signaling by GPCR","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Cardiac conduction","Biological oxidations","RNA Polymerase II Transcription","Sign
aling by Receptor Tyrosine Kinases","Innate Immune System","Transmission across Chemical Synapses","M Phase","Axon guidance","GPCR downstream signalling","Leishmania infection","Metabolism of steroids
","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Signali
ng by NTRKs","Neutrophil degranulation","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Mit
otic Metaphase and Anaphase","RET signaling","Semaphorin interactions","G alpha (q) signalling events","Parasite infection","Bile acid and bile salt metabolism","Negative regulation of the PI3K/AKT ne
twork","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phag
ocytosis","Synthesis of bile acids and bile salts",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome mat
uration","Synthesis of PIPs at the Golgi membrane","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Separation of Si
ster Chromatids","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Biosynthesis of maresin-like 
SPMs","Long-term potentiation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","activated
 TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Lapatinib Ditosylate",388082-77-7,388082777,Tykerb,Tyverb,"Lapatinib (GW-572016) Ditosylate","Lapatinib (GW572016) Ditosylate","Lapatinib (ditosylate)",388082-78-8,388082788,UNII-4WK72K94MC,UNII4WK7
2K94MC,4WK72K94MC,"388082-77-7 (ditosylate)","388082777 (ditosylate)","Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)","Lapatinib Ditosylate (Tykerb, Tyverb, GW572016)",Tyker,T6235,T0078L,S1028,"Lap
atinib ditosylate monohydrate",lapatinib}

> <pdid>
PD003505

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9941095}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 23  0  0  0  0            999 V2000
   11.4915   -1.5060    0.0000 H   0  3
    8.9915   -1.5060    0.0000 Cl  0  5
   -2.6041   -2.9866    0.0000 C   0  0
   -1.3074   -3.7406    0.0000 N   0  0
   -0.0048   -2.9950    0.0000 C   0  0
    1.2926   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5030    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    3.8934   -3.7569    0.0000 C   0  0
    5.1961   -3.0132    0.0000 C   0  0
    6.4915   -3.7695    0.0000 C   0  0
    6.4843   -5.2694    0.0000 C   0  0
    5.1817   -6.0132    0.0000 C   0  0
    3.8862   -5.2570    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  7 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22025

> <plate>
PLATE 001

> <well>
E4

> <supplier_cmpd_name>
Fluoxetine hydrochloride

> <ctcr_id>
5037

> <supplier_cmpd_id>
T0450L

> <smiles>
[H+].[Cl-].CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2

> <pd_targets>
{SLC6A4,ACHE,HTT,CYP2C19,ADRA1A,ADRA1B,ADRA1D,SLC6A3,ALB,HRH3,SLC6A2,HTR1A,HTR1B,HTR1D,HTR1F,KCNH2,KCNJ6,HTR2C,SLC29A4,NET,LMNA,SIGMAR1,HTR2B,ADRA2A,ADRA2B,ADRA2C,HTR2A,KCNC1,HTR6,KMT2A,MEN1,FTL,PMP22
,HPGD,GMNN,CYP3A4,CHRM5,KCNK2,MTOR,CHRM3,CACNA1C,CYP2D6,CHRM1,ANO1,CHRNA2,CHRNA3,CHRNB4,APEX1,AMPC,ALDH1A1,KDM4E,LEF,RORC,TP53,TSHR,CYP2C9,CYP1A2,NFKB1,ALOX15,THPO,HRH1,MAPK1,ARRB2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC06 neurotransmitter transporter family",Enzyme,"Unclassified protein","Membrane receptor","Secreted protein","Ion ch
annel","Other nuclear protein","Epigenetic regulator",Hydrolase,"Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion channel",Reader,Kinase,"Other ion channel","Ligand-gated ion 
channel","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels",Bromodomain,"Cytochrome P450 family 3","Protein Kinase","Voltage-gated calcium channel","Chloride cha
nnel","Nicotinic acetylcholine receptor","Cytochrome P450 family 2C","Monoamine receptor","Voltage-gated potassium channel","Inwardly rectifying potassium channel","SLC28 and SLC29 families of nucleos
ide transporters","Cytochrome P450 family 3A","Two-pore domain potassium channel","Atypical protein kinase group","Cytochrome P450 family 2D","Calcium-activated chloride channel","Nicotinic acetylchol
ine receptor alpha subunit","Nicotinic acetylcholine receptor beta subunit","Cytochrome P450 2C19","Adrenergic receptor","Histamine receptor","Serotonin receptor","SLC29 Facilitative nucleoside transp
orter family","Cytochrome P450 3A4","Acetylcholine receptor","Atypical protein kinase PIKK family","Cytochrome P450 2D6","Atypical protein kinase FRAP subfamily","Transcription factor","Other cytosoli
c protein",Oxidoreductase,Eraser,Protease,"Nuclear receptor","Lysine demethylase","Metallo protease","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 1
","Jumonji domain-containing","Metallo protease MAE clan","Nuclear hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 1A","CMGC protein kinase group","Metallo protea
se M34 family","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2C9","Cytochrome P450 1A1","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC6 neurotransmitter transporter family","Monoamine transporter subfamily",Enzymes,Receptors,"Ion channels","Other protein targets","Acetylcholine 
turnover","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Sigma receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Other ion channels","Ligand-gated ion channels","
CYP2 family: drug metabolising subset","Histamine receptors","Potassium channels","5-Hydroxytryptamine receptors","SLC28 and SLC29 families of nucleoside transporters","Prostaglandin synthases","CYP3 
family",Adrenoceptors,"Acetylcholine receptors (muscarinic)",Atypical,"Voltage-gated calcium channels","Chloride channels","Nicotinic acetylcholine receptors","Voltage-gated potassium channels","Inwar
dly rectifying potassium channels","SLC29 family","Two P domain potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Calcium activated chloride channel","FRAP subfamily
","Chromatin modifying enzymes","Nuclear hormone receptors","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP1 family",Lipoxygenases,"CMGC: Con
taining CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Neuronal System","Transmission across Chemical Synapses","Neurotransmitter clearance","Serotonin clearance from the synaptic cleft",Metabolism,"Gene expression (Transcription)",Disease,"Signal Trans
duction","Muscle contraction","Transport of small molecules","Cell Cycle","Vesicle-mediated transport","Developmental Biology","Metabolism of lipids","RNA Polymerase II Transcription","Biological oxid
ations","Disorders of transmembrane transporters","Signaling by GPCR","Cardiac conduction","SLC-mediated transmembrane transport",Mitotic,"Infectious disease","Potassium Channels","Membrane Traffickin
g","Nervous system development","Ion channel transport","Phospholipid metabolism","Generic Transcription Pathway","Phase I - Functionalization of compounds","SLC transporter disorders","Metabolism of 
steroids","GPCR ligand binding","Phase 3 - rapid repolarisation","Neurotransmitter receptors and postsynaptic signal transmission","Transport of vitamins",nucleosides,"and related molecules","M Phase"
,"SARS-CoV Infections","Voltage gated Potassium channels","Leishmania infection","trans-Golgi Network Vesicle Budding","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Biosynthesis of
 specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Tandem pore domain potassium channels","Axon guidance","Stimuli-sensing channels","Glycerophospholipid biosynthesis"
,"Transcriptional Regulation by MECP2","Cytochrome P450 - arranged by substrate type","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Bile acid and bile salt metabolism","Class A/1 
(Rhodopsin-like receptors)","Defective SLC6A2 causes orthostatic intolerance (OI)","GABA receptor activation","Transport of nucleosides and free purine and pyrimidine bases across the plasma membrane"
,"Mitotic Metaphase and Anaphase","Potential therapeutics for SARS","Leishmania parasite growth and survival","Golgi Associated Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","G1/S Transition"
,"TWIK related potassium channel (TREK)","Transcriptional Regulation by TP53","NCAM signaling for neurite out-growth","Acetylcholine binding and downstream events","Synthesis of PC","Regulation of MEC
P2 expression and activity",Xenobiotics,"Recycling of bile acids and salts","Amine ligand-binding receptors","GABA B receptor activation","Mitotic Anaphase","Anti-inflammatory response favouring Leish
mania parasite infection","Biosynthesis of D-series resolvins","Activation of the pre-replicative complex","Biosynthesis of maresins","Regulation of TP53 Activity","NCAM1 interactions","Postsynaptic n
icotinic acetylcholine receptors","CYP2E1 reactions","Histamine receptors","Activation of GABAB receptors","Serotonin receptors","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory 
cytokines production","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Muscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Highly calcium permeable postsynaptic nico
tinic acetylcholine receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Initiation of Nuclear Envelope (NE) Reformation","Regulation of TP53 Degradation","DNA Repair","Im
mune System",Hemostasis,"Base Excision Repair","Cell Cycle Checkpoints","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Innate Immune System","Resolution of Ab
asic Sites (AP sites)","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","Toll-like Receptor Cascades","Resolut
ion of AP sites via the multiple-nucleotide patch replacement pathway","Ethanol oxidation","Uptake and function of anthrax toxins","Transcriptional regulation by RUNX3","p53-Dependent G1/S DNA damage 
checkpoint","Interleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Toll Like Receptor 5 (TLR5) Cascade","PCNA-Dependent Long Patch Base Excision Repair","RUNX3 Regulates Immune Response 
and Cell Migration","p53-Dependent G1 DNA Damage Response","Interleukin-1 signaling","Biosynthesis of DPAn-3 SPMs","MyD88 cascade initiated on plasma membrane","Stabilization of p53","Aromatic amines 
can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived protectins and resolvins","MAP kinase activation","Autodegradation of the
 E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANO1,HTR2B,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"FLUOXETINE HYDROCHLORIDE",56296-78-7,56296787,"Fluoxetine Hcl",Prozac,59333-67-4,59333674,Sarafem,"Fluoxetine (hydrochloride)",Fluoxeren,Adofen,Fluctin,Lovan,Fluctine,Fluoxac,Fludac,Fluxil,Fontex,"L
Y 110140",LY-110140,LY110140,MFCD00214288,Reconcile,Self,T0450,T0450L,S1333,SAM002589965,1504173,Prestw-511,Fluoxetine,"Fluoxetine hydrochloride","Fluoxetine HCl",CPD000058452,FLUOXETINE}

> <pdid>
PD004343

> <targets>
{"5-HT Receptor"}

> <classes>
{antidepressant,"Neuronal Signaling"}

> <pubchem_cids>
{62857,657320,11824156}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22026

> <plate>
PLATE 001

> <well>
E5

> <supplier_cmpd_name>
Floxuridine

> <ctcr_id>
2655

> <supplier_cmpd_id>
T0964

> <smiles>
OCC1OC(CC1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{SMN1,MAPT,TMK,TK1,ALDH1A1,TP53,CHRM1,KMT2A,MEN1,MTOR,TYMS,LMNA,TGR,SKA,UL23}

> <pathway_gtopdb>
{"Epigenetic regulator","Other cytosolic protein",Enzyme,"Transcription factor","Membrane receptor",Reader,Transferase,Oxidoreductase,"Family A G protein-coupled receptor",Kinase,"Methyl-lysine/argini
ne binding protein","Small molecule receptor (family A GPCR)",Bromodomain,"Protein Kinase","Tudor domain","Monoamine receptor","Atypical protein kinase group","Acetylcholine receptor","Atypical protei
n kinase PIKK family","Atypical protein kinase FRAP subfamily","Other nuclear protein"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily"
,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Metabolism of RNA","Neuronal System","Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Metabolism of non-coding RNA","Transmission across Chemical Synapses",Mitotic,"B
iological oxidations","Cell Cycle Checkpoints","Signaling by GPCR","RNA Polymerase II Transcription","snRNP Assembly","Neurotransmitter receptors and postsynaptic signal transmission","Mitotic G1 phas
e and G1/S transition","Phase I - Functionalization of compounds","G1/S DNA Damage Checkpoints","GPCR ligand binding","Generic Transcription Pathway","Activation of NMDA receptors and postsynaptic eve
nts","G1/S Transition","Ethanol oxidation","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by TP53","Post NMDA receptor activation events"
,"G1/S-Specific Transcription","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","Stabilization of p53","M
uscarinic acetylcholine receptors","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","M Phase","Mitotic Metaphase and A
naphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","DNA synthesis inhibitor"}

> <synonyms>
{5-Fluoro-2'-deoxyuridine,5Fluoro2'deoxyuridine,"5 Fluoro 2' deoxyuridine",Floxuridin,FdUrd,Deoxyfluorouridine,"NSC 27640","Uridine, 2'-deoxy-5-fluoro-","Uridine, 2'deoxy5fluoro","Uridine, 2' deoxy 5 
fluoro",2968-28-7,2968287,"2968 28 7",5-FUD,5FUD,27640,SAM002589947,Floxuridine,CPD001496941}

> <pdid>
PD001094

> <targets>
{}

> <classes>
{"Thymidylate synthetase inhibitor"}

> <pubchem_cids>
{3363}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22027

> <plate>
PLATE 001

> <well>
E6

> <supplier_cmpd_name>
Fluorouracil

> <ctcr_id>
604

> <supplier_cmpd_id>
T0984

> <smiles>
Oc1ncc(F)c(O)n1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorouracil,5Fluorouracil,fluorouracil,51-21-8,51218,5-FU,5FU,Fluoroplex,Efudex,Adrucil,Carac,"5-fluoropyrimidine-2,4(1H,3H)-dione","5fluoropyrimidine2,4(1H,3H)dione",Fluracil,Fluoroblastin,Kecime
ton,Carzonal,Timazin,Arumel,Efudix,Fluril,5-Fluoracil,5Fluoracil,Fluracilum,Queroplex,Ulup,Phthoruracil,5-fluoro-,5fluoro,19893,S1209,SAM002264615,1500305,Prestw-1203,"NSC 19893",Fluorouracil,CPD00003
8082,FLUOROURACIL,5-fluorouracil}

> <pdid>

> <targets>
{}

> <classes>
{"pyrimidine antimetabolite",antineoplastic,Anti-metabolite}

> <pubchem_cids>
{3385}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

  9  9  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22028

> <plate>
PLATE 001

> <well>
E7

> <supplier_cmpd_name>
Fluorocytosine

> <ctcr_id>
10996

> <supplier_cmpd_id>
T0986

> <smiles>
Nc1c(F)cnc(=O)[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{5-Fluorocytosine,5Fluorocytosine,flucytosine,2022-85-7,2022857,Ancobon,Ancotil,5-Fluorocystosine,5Fluorocystosine,5-FC,5FC,Flucytosin,Fluocytosine,5-Fluorocytosin,5Fluorocytosin,Fluorocytosine,Fluorc
ytosine,Alcobon,4-Amino-5-fluoropyrimidin-2(1H)-one,4Amino5fluoropyrimidin2(1H)one,"Ro 2-9915","Ro 29915",Flucytosinum,4-Amino-5-fluoro-2(1H)-p,4Amino5fluoro2(1H)p,T0986}

> <pdid>

> <targets>
{"DNA synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{3366}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    0.2951   -8.3214    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0  1  0  0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0452   -7.0225    0.0000 N   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7973  -10.9218    0.0000 O   0  0
    2.5495  -12.2205    0.0000 C   0  0
    1.8017  -13.5217    0.0000 C   0  0
    2.5535  -14.8197    0.0000 F   0  0
    0.3017  -13.5243    0.0000 F   0  0
    1.0537  -14.8219    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  5  4  1  6
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22029

> <plate>
PLATE 001

> <well>
E8

> <supplier_cmpd_name>
R-(+)-Lansoprazole

> <ctcr_id>
7290

> <supplier_cmpd_id>
T1021

> <smiles>
Cc1c(C[S@@](=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F

> <pd_targets>
{AMPC,LMNA,GLA,ALDH1A1,FFP,CYP2D6,CYP3A4,CYP2C9,FASN,REP,RAB9A,TSHR,MAPT,CYP2C19,RORC,ALOX15,KDM4E,HIF1A,ALD,NPC1,PHOSPHO1,CYP1A2,CYP2C8,DDAH1,HSD17B10,PMP22,HPGD,GAA,ATP4A,ATP4B,ATP1A1,ATP1A2,ATP1A3,
ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,CHRM1,IDO2,IDO1,ENGASE,ABCB1,SARM1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Transcription factor","Epigenetic regulator",Transporter,"Unclassified protein",Hydrolase,Oxidoreductase,Transferase,"Cyt
ochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,Phosphatase,"Primary active transporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 1","P-type ATPase","Small molecule receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 
2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 1A","Hydrogen pot
assium ATPase","Sodium potassium ATPase","Monoamine receptor","ABCB subfamily","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfam
ily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2C8","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","2.3.1.-  Acyltransferases","Anti-infective targets","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid tur
nover","Chromatin modifying enzymes","SLC superfamily of solute carriers","L-Arginine turnover","3.2.1.- Glycosidases","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","P-type ATPase
s","CYP2 family: drug metabolising subset","CYP3 family","Viral protein targets","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","SL
C65 NPC-type cholesterol transporters","CYP1 family","Dimethylarginine dimethylaminohydrolases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","ABCB subfamily","P2C P-type ATPases","
Coronavirus (CoV) proteins",H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Signal Transduction","Neuronal System","Gene expression (Transcription)","Cellular responses to external stimuli","Transport of small molecules","Developmental Biolog
y","Metabolism of proteins",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by Rho GTPases","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of nitric oxide: NOS3 activation and regulation","Metabolism of amino acids and derivatives","N
ervous system development","Diseases of metabolism","Signaling by GPCR","Post-translational protein modification","Abacavir transport and metabolism","Ion channel transport","M Phase","Sphingolipid me
tabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SARS-CoV Infections","Rho GTPase cycle","Leishmania infection
","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Cellular response to hypoxia","Plasma lipoprotein clearance","Phospholipid metabolism","eNOS activa
tion","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Diseases of carbohydrate metabolism","GPCR ligand binding","Tryptophan catabolism","Aspar
agine N-linked glycosylation","Abacavir transmembrane transport","Ion transport by P-type ATPases","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Ethanol oxidation","Cytochrome P450 
- arranged by substrate type","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","SARS-CoV-2 Infection","RHOBTB GTPase Cycle","Leishmania parasite growth and 
survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","LDL clearance","Glycerophospholipid biosynthesis","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","Mitoti
c Anaphase",Xenobiotics,"Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","SARS-CoV-2 Genome Replication and Transcription","RHOBTB3 ATPase cycle","Anti-inflammatory response
 favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of PC","Biosynthesis of D
-series resolvins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Replication of t
he SARS-CoV-2 genome","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Toll-like Receptor Cascade
s","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{ATP4A,ATP4B}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{dexlansoprazole,(R)-Lansoprazole,(R)Lansoprazole,138530-94-6,138530946,dexilant,Kapidex,R-(+)-LANSOPRAZOLE,R(+)LANSOPRAZOLE,"Dexilant Solutab","TAK 390",TAK-390,TAK390,UNII-UYE4T5I70X,UNIIUYE4T5I70X,
"T 168390",UYE4T5I70X,T-168390,T168390,TAK-390MR,TAK390MR,C16H14F3N3O2S,(r)-(+)-lansoprazole,(r)(+)lansoprazole,"Dexlansoprazole (INN/USAN)",Dexlansop,T0674,T1021,S4099,Lansoprazole,R-(+)-Lansoprazole
,Dexlansoprazole}

> <pdid>
PD000804

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9578005}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  2  1  0
 15 16  1  0
 16  5  1  0
 16 10  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22030

> <plate>
PLATE 001

> <well>
E9

> <supplier_cmpd_name>
Flumequine

> <ctcr_id>
3707

> <supplier_cmpd_id>
T1060

> <smiles>
CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O

> <pd_targets>
{ALD}

> <pathway_gtopdb>
{Enzyme}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{flumequine,42835-25-6,42835256,R-802,R802,Apurone,Flumigal,MLS000069546,CHEBI:85269,MFCD00079298,NCGC00018211-03,NCGC0001821103,Flumequinum,Flumequino,Flumiquil,Flumisol,Imequyl,SMR000058826,Flumix,"
R 802 (bactericide)",DSSTox_CID_25623,DSSToxCID25623,DSSTox-CID-25623,"DSSTox CID 25623",DSSTox_RID_81008,DSSToxRID81008,DSSTox-RID-81008,"DSSTox RID 81008",DSSTox_GSID_45623,DSSToxGSID45623,DSSTox-GS
ID-45623,"DSSTox GSID 45623",T1060,1500992,Prestw-204,Flumequine,FLUMEQUINE}

> <pdid>
PD001520

> <targets>
{Antibiotic,Bacterial,Topoisomerase}

> <classes>
{antibacterial,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{3374}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0950   -3.7517    0.0000 C   0  0
  -10.3926   -2.9993    0.0000 C   0  0
  -10.3898   -1.4993    0.0000 C   0  0
  -11.6866   -0.7438    0.0000 S   0  0
  -11.6817    0.7571    0.0000 C   0  0
  -12.9778    1.5121    0.0000 F   0  0
  -10.3800    1.5024    0.0000 F   0  0
  -11.6761    2.2570    0.0000 F   0  0
   -9.0894   -0.7517    0.0000 C   0  0
   -7.7918   -1.5041    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9  2  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 26 16  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 11  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22031

> <plate>
PLATE 001

> <well>
E10

> <supplier_cmpd_name>
Toltrazuril

> <ctcr_id>
5216

> <supplier_cmpd_id>
T1061

> <smiles>
CN1C(=O)NC(=O)N(C1=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)c(C)c2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antiprotozoal agent"}

> <synonyms>
{Toltrazuril,69004-03-1,69004031,Baycox,"bay vi 9142","Bay-i 9142","Bayi 9142",UNII-QVZ3IAR3JS,UNIIQVZ3IAR3JS,QVZ3IAR3JS,Toltrazurilo,Toltrazurilum,Toltrazuril-d3,Toltrazurild3,MFCD00867201,"Toltrazur
ilum (Latin)","Toltrazurilo (Spanish)",SR-05000001740,SR05000001740,"Toltrazuril (USAN:INN:BAN)",T1061,1505681,Prestw-1195,TOLTRAZURIL}

> <pdid>
PD000337

> <targets>
{Antibiotic,Parasite}

> <classes>
{coccidiostat,Anti-infection}

> <pubchem_cids>
{68591}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 14 16  1  0
 16  5  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  0
 21 23  1  0
 23  2  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22032

> <plate>
PLATE 001

> <well>
E11

> <supplier_cmpd_name>
Dexamethasone (DHAP)

> <ctcr_id>
824

> <supplier_cmpd_id>
T1076

> <smiles>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO

> <pd_targets>
{PLA2G5,CYP3A4,PGR,NR1I2,NR3C1,NR3C2,FABP1,AR,PLA2G1B,TSHR,PTGS2,NR0B1,ANXA1,NOS2,ABCB11,HIF1A,GAA,RORC,DUSP6}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Auxiliary transport protein","Membrane receptor","Ion channel",Hydrolase,"Cytochrome P450","Nuclear receptor","Fatty acid binding protein family","Family A G protein-co
upled receptor",Oxidoreductase,"Other ion channel","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Nuclear 
hormone receptor subfamily 0",Annexin,"Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Glycohormone receptor","Nuclear hormone
 receptor subfamily 0 group B","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily
 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 2","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 0 group B member 1",Transporter
,"Primary active transporter",Phosphatase,"ATP-binding cassette","Protein Phosphatase","ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Serine/threonine/tyrosine protein phosphatase","
Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Glycerophospholipid turnover","Cytochrome P450","Nuclear hormone receptors","Fatty acid-binding proteins","G protein-coupled receptors","Eicosanoid turnover
","L-Arginine turnover","Phospholipase A<sub>2</sub>","CYP3 family","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Glycoprotein hormone receptors",Cyclooxygenase,"0B. DAX-like re
ceptors","Nitric oxide synthases","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","3.2.1.- Glycosidases","ABCB subfamily","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{Metabolism,"Metabolism of proteins","Gene expression (Transcription)",Disease,"Signal Transduction","Metabolism of lipids","Post-translational protein modification","RNA Polymerase II Transcription",
"Infectious disease","Signaling by GPCR","Phospholipid metabolism","Biosynthesis of specialized proresolving mediators (SPMs)",SUMOylation,"Generic Transcription Pathway","Regulation of lipid metaboli
sm by PPARalpha","Leishmania infection","GPCR ligand binding","Infection with Mycobacterium tuberculosis","Glycerophospholipid biosynthesis","Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOyla
te target proteins","FOXO-mediated transcription","PPARA activates gene expression","Transcriptional regulation by RUNX2","Leishmania parasite growth and survival","Biosynthesis of DPA-derived SPMs","
Nuclear Receptor transcription pathway","Class A/1 (Rhodopsin-like receptors)","Response of Mtb to phagocytosis","Acyl chain remodelling of PC","Biosynthesis of maresins","SUMOylation of intracellular
 receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","RUNX2 regulates bone development","Anti-inflammatory response favouring Leishmania parasite infection","Bi
osynthesis of DPAn-3 SPMs","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Biosynthesis of maresin-like SPMs","RUNX2 regulates osteoblast differentiation","ADORA2B mediated 
anti-inflammatory cytokines production","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production","Cellular responses to external stimuli","Immune 
System","Cellular responses to stress","Diseases of metabolism","Innate Immune System","Metabolism of steroids","Cellular response to hypoxia","Diseases of carbohydrate metabolism","Toll-like Receptor
 Cascades","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Glycogen storage diseases","Transcriptional regulation by RUNX3","Toll Like 
Receptor 5 (TLR5) Cascade","Synthesis of bile acids and bile salts","Glycogen storage disease type II (GAA)","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma mem
brane","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ANXA1,NOS2,NR0B1,NR3C1,NR3C2}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Hormezon,Valisone,"9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione","9Fluoro11,17,21trihydroxy16methylpregna1,4diene3,20dione",Celestone,Bebate,.beta.-Methasone,.beta.Methasone,".be
ta.-Methasone alcohol",".beta.Methasone alcohol",NSC39470,9-Fluoro-16.beta.-methylprednisolone,9Fluoro16.beta.methylprednisolone,"Prednisolone, 9-fluoro-16.beta.-methyl-","Prednisolone, 9fluoro16.beta
.methyl",GF12091,SAM002589959,S1322,CPD000339803,"Dexamethasone (DHAP)"}

> <pdid>
PD002388

> <targets>
{"IL Receptor",Autophagy}

> <classes>
{Others}

> <pubchem_cids>
{3003}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 29  0  0  0  0            999 V2000
    6.4848   -8.2644    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8999   -0.7576    0.0000 N   0  0
    5.1972   -1.5121    0.0000 O   0  0
    6.4998   -0.7667    0.0000 C   0  0
    7.7972   -1.5212    0.0000 C   0  0
    9.0991   -0.7761    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
   12.8998   -0.7568    0.0000 O   0  0
   12.8998   -2.2568    0.0000 C   0  0
   11.6005   -3.0064    0.0000 O   0  0
   14.1998   -3.0068    0.0000 C   0  0
   15.4998   -2.2568    0.0000 C   0  0
   15.5012   -0.7560    0.0000 C   0  0
   14.2026   -0.0051    0.0000 O   0  0
   16.8005   -0.0064    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22033

> <plate>
PLATE 001

> <well>
F2

> <supplier_cmpd_name>
Fluvoxamine maleate

> <ctcr_id>
2189

> <supplier_cmpd_id>
T1077

> <smiles>
COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F.OC(=O)\C=C/C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUVOXAMINE MALEATE",Luvox,61718-82-9,61718829,"61718 82 9",Fevarin,"Luvox CR","Fluvoxamine (maleate)",DU23000,UNII-5LGN83G74V,UNII5LGN83G74V,"UNII 5LGN83G74V",5LGN83G74V,C19H25F3N2O6,54739-20-7,547
39207,"54739 20 7",DU-23000,"DU 23000",54739-18-3,54739183,T1077,S1336,1505604,Prestw-995,"Fluvoxamine maleate"}

> <pdid>

> <targets>
{5-HT Receptor,Serotonin Transporter}

> <classes>
{Neuronal Signaling,antiobsessional agent}

> <pubchem_cids>
{9560989}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    6.4971   -0.7566    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0  1  0  0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0  1  0  0  0
    3.8919   -5.2525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.3461   -4.2096    0.0000 C   0  0
   -1.8461   -4.2072    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -5.2011    2.9977    0.0000 O   0  0
   -6.4964    0.7459    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
 19 23  1  0
 23 14  1  0
 23 24  2  0
 24  9  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22034

> <plate>
PLATE 001

> <well>
F3

> <supplier_cmpd_name>
Sparfloxacin

> <ctcr_id>
2728

> <supplier_cmpd_id>
T1095

> <smiles>
C[C@H]1CN(C[C@@H](C)N1)c2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(O)=O

> <pd_targets>
{MAPK1,KCNH2,POLB,CACNA1C,CACNA1D,CACNA1F,CACNA1S,GYRA,GYRB,PARC,PARE,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel",Isomerase,"Protein Kinase","Potassium channels","Voltage-gated calcium channel","CMGC protein kinase group","Voltage-gated potassium channel","
CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","DNA topoisomerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Potassium channels","Mitogen-activated protein kinases
 (MAP kinases)","Voltage-gated potassium channels","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Muscle contraction","DNA Repair","Cell Cycle","Innate Immune System","Cardiac conduction","Base Excision Repair",Mitotic,"Toll-like Receptor Cascades","Phase 3 - rapid repolarisation
","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and G1/S transition","Toll Like Receptor 5 (TLR5) Cascade","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G
0 and Early G1","MyD88 cascade initiated on plasma membrane","PCNA-Dependent Long Patch Base Excision Repair","Transcription of E2F targets under negative control by DREAM complex","MAP kinase activat
ion","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{RESTW134,sparfloxacin,110871-86-8,110871868,Zagam,AT-4140,AT4140,CI-978,CI978,Spara,"CI 978",SPFX,PD-131501,PD131501,"AT 4140","PD 131501",UNII-Q90AGA787L,UNIIQ90AGA787L,CHEBI:9212,MFCD00869619,Q90AG
A787L,Esparfloxacino,Sparfloxacine,Sparfloxacinum,111542-93-9,111542939,DSSTox_CID_3590,DSSToxCID3590,DSSTox-CID-3590,"DSSTox CID 3590",DSSTox_RID_77097,DSSToxRID77097,DSSTox-RID-77097,"DSSTox RID 770
97",DSSTo,T1095,Prestw-1343,Sparfloxacin}

> <pdid>
PD001677

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60464,6956367}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
  -11.6975    3.7386    0.0000 F   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 C   0  0
   -6.4824   -5.2599    0.0000 F   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 Cl  0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.4043   -5.1688    0.0000 C   0  0
   -1.4404   -6.6683    0.0000 F   0  0
   -2.6851   -4.3881    0.0000 F   0  0
   -2.7209   -5.8874    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  5 24  1  0
 24 25  1  0
 25  2  1  0
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22035

> <plate>
PLATE 001

> <well>
F4

> <supplier_cmpd_name>
Penfluridol

> <ctcr_id>
5617

> <supplier_cmpd_id>
T1105

> <smiles>
OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F

> <pd_targets>
{SCN10A,FFP,HTR2A,DRD2,HTR7,DRD4,HTR2C,RORC,HTR6,REP,DRD1,DRD3,DRD5,KCNK2,HRH1,OPRK1,OPRD1,HRH2,SLC6A4,HTR2B,HTR1A,SLC6A2,ADRA2B,HTR5A,ADRA2C,HTR1D,ADRB3,OPRM1,SLC6A3,ADRA1D}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Transcription factor",Transporter,"Voltage-gated ion channel",Transferase,"Family A G protein-coupled receptor","Nuclear receptor","Electrochemical transport
er","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Potassium channels","Peptide receptor (family A GPCR)","SLC superfamily of solute c
arriers","Monoamine receptor","Nuclear hormone receptor subfamily 1 group F","Two-pore domain potassium channel","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","S
erotonin receptor","Dopamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Histamine receptor","Opioid receptor","Adrenergic receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Transporters,"Voltage-gated ion channels","G protein-coupled receptors","Nuclear hormone receptors","Anti-infective targets","SLC superfamily of solut
e carriers","Voltage-gated sodium channels","5-Hydroxytryptamine receptors","Dopamine receptors","1F. Retinoic acid-related orphans","Viral protein targets","Potassium channels","Histamine receptors",
"Opioid receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Coronavirus (CoV) proteins","Two P domain potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Nervous system development","Signaling by GPCR","Infectious disease","RNA Polymerase II Tran
scription","Potassium Channels","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Axon guidance","GPCR ligand binding","Leishmania infection","Generic Transcription Pa
thway","SARS-CoV Infections","Tandem pore domain potassium channels","Neurotransmitter clearance","SLC transporter disorders","GPCR downstream signalling","L1CAM interactions","Class A/1 (Rhodopsin-li
ke receptors)","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","SARS-CoV-2 Infection","TWIK related potassium channel (TREK)","Transcriptional Regulation by MECP2","Ser
otonin clearance from the synaptic cleft","Defective SLC6A2 causes orthostatic intolerance (OI)","G alpha (i) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Inte
raction between L1 and Ankyrins","Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","SARS-CoV-2 
Genome Replication and Transcription","MECP2 regulates neuronal receptors and channels","Peptide ligand-binding receptors","Opioid Signalling","Serotonin receptors","Dopamine receptors","ADORA2B media
ted anti-inflammatory cytokines production","Replication of the SARS-CoV-2 genome","Histamine receptors",Adrenoceptors,"G-protein activation"}

> <broad_targets>
{CACNA1G}

> <broad_moa>
{"T-type calcium channel blocker"}

> <synonyms>
{26864-56-2,26864562,"26864 56 2",Semap,TLP-607,TLP607,"TLP 607","McN-JR-16,341","McNJR16,341","McN JR 16,341",UNII-25TLU22Q8H,UNII25TLU22Q8H,"UNII 25TLU22Q8H","R 16341",CHEMBL47050,25TLU22Q8H,MFCD008
66714,NCGC00165865-01,NCGC0016586501,"NCGC00165865 01",DSSTox_CID_28947,DSSToxCID28947,DSSTox-CID-28947,"DSSTox CID 28947",DSSTox_RID_83212,DSSToxRID83212,DSSTox-RID-83212,"DSSTox RID 83212",DSSTox_GS
ID_49021,DSSToxGSID49021,DSSTox-GSID-49021,"DSSTox GSID 49021",C28H27ClF5NO,"R 16,341",Penfluridolum,"Penfluridolum (INN-Latin)","Penfluridolum (INNLatin)","Penfluridolum (INN Latin)",T1105,S4151,Penf
luridol}

> <pdid>
PD000332

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{33630}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 O   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.2447   -3.1359    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22036

> <plate>
PLATE 001

> <well>
F5

> <supplier_cmpd_name>
Leflunomide

> <ctcr_id>
4780

> <supplier_cmpd_id>
T1159

> <smiles>
Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F

> <pd_targets>
{DHODH,SMN1,BLM,CYP3A4,GMNN,CYP2C19,NPC1,CYP2C9,THPO,LMNA,RAB9A,THRB,TP53,PYK,PMP22,CHRM1,HTT,CYP1A2,RORC,NPSR1,SLC6A2,SLC6A3,MAOA,AHR,PTK2B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Unclassified protein",Transporter,"Other nuclear protein","Transcription factor","Membrane receptor",Oxidoreductase,Reader,"Cytochrome P450",Hydrolase,"Nuclear receptor
",Transferase,"Family A G protein-coupled receptor","Electrochemical transporter",Kinase,"Methyl-lysine/arginine binding protein","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone
 receptor subfamily 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Peptide receptor (family A GPCR)","SLC superfamily of solute carriers","Protein Kinase","Tudor domain","Cyt
ochrome P450 family 3A","Cytochrome P450 family 2C","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Shor
t peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","TK protein kinase group","Cytochrome P450 3A4","Cytochrome P450 2C19","Cytochrome P450 2C9","Nuclear hormone receptor s
ubfamily 1 group A member 2","Acetylcholine receptor","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Tyrosine protein kinase Fak family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Other protein targets","1.-.-.- Oxidoreductases","Cytochrome P450","SLC superfamily of solute carriers","Nuclear hormone receptors","G protein-coupled receptors","Cate
cholamine turnover","Aryl hydrocarbon receptor","Catalytic receptors","CYP3 family","CYP2 family: drug metabolising subset","SLC65 NPC-type cholesterol transporters","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans","Neuropeptide S receptor","SLC6 neurotransmitter transporter family","Receptor kinases","Monoamine transporter su
bfamily","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Fak family"}

> <pathway_reactome>
{Metabolism,"Metabolism of RNA","DNA Repair","Cell Cycle","Transport of small molecules",Hemostasis,"Signal Transduction","Metabolism of proteins","Developmental Biology","Gene expression (Transcripti
on)",Disease,"Immune System","Metabolism of nucleotides","Metabolism of non-coding RNA","DNA Double-Strand Break Repair","Metabolism of lipids",Mitotic,"Biological oxidations","Plasma lipoprotein asse
mbly",remodeling,"and clearance","Platelet activation","signaling and aggregation","Signaling by Rho GTPases","Post-translational protein modification","Cell Cycle Checkpoints","Nervous system develop
ment","Signaling by GPCR","RNA Polymerase II Transcription","Infectious disease","Disorders of transmembrane transporters","Cytokine Signaling in Immune system","Nucleobase biosynthesis","snRNP Assemb
ly","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase and G1/S transition","Phase I - Functionalization of compounds","Plasma lipoprotein clearan
ce","Platelet Aggregation (Plug Formation)","M Phase","Rho GTPase cycle",SUMOylation,"G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation of Schwann cell myelination","GPCR ligand binding
","Generic Transcription Pathway","Leishmania infection","SLC transporter disorders","Signaling by Interleukins","Pyrimidine biosynthesis","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","Biosynthesis of DHA-derived SPMs","G1/S Transition","Cytochrome P450 - arranged by substrate type","LDL clearance","Mitotic Metaphase and Anaphase","RHOBTB GTPase Cycle","SUMO E3 lig
ases SUMOylate target proteins","p53-Dependent G1/S DNA damage checkpoint","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Leishmani
a parasite growth and survival","Defective SLC6A2 causes orthostatic intolerance (OI)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Amine Oxidase reactions","Interleukin-2 family
 signaling","HDR through Homologous Recombination (HRR)","Biosynthesis of maresins","Activation of the pre-replicative complex",Xenobiotics,"Mitotic Anaphase","RHOBTB3 ATPase cycle","SUMOylation of in
tracellular receptors","p53-Dependent G1 DNA Damage Response","Amine ligand-binding receptors","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Anti-
inflammatory response favouring Leishmania parasite infection","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Endogenous sterols","Interleukin-2 signaling","Homologous DNA
 Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Stabilization of p53","Muscarinic acetylcholine receptors","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","ADORA2B mediated anti-inflammatory cytokines production","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation of Nuclear Envelo
pe (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{AHR,DHODH,PTK2B}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{75706-12-6,75706126,Arava,lefunamide,Leflunomida,Leflunomidum,"5-methyl-N-(4-(trifluoromethyl)phenyl)-1,2-oxazole-4-carboxamide","5methylN(4(trifluoromethyl)phenyl)1,2oxazole4carboxamide","HWA 486","
Leflunomidum (INN-Latin)","Leflunomidum (INNLatin)",HWA-486,HWA486,5-methyl-N-(4-(trifluoromethyl)phenyl)isoxazole-4-carboxamide,5methylN(4(trifluoromethyl)phenyl)isoxazole4carboxamide,SU10,T1159,1503
927,Prestw-772,Leflunomide,LEFLUNOMIDE}

> <pdid>
PD000803

> <targets>
{Dihydroorotate Dehydrogenase}

> <classes>
{antineoplastic,PDGF receptor blocker,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3899}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -7.2226   -5.0795    0.0000 C   0  0
   -6.1714   -4.0094    0.0000 C   0  0
   -4.7181   -4.3840    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  0
 22 24  1  0
 24 13  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22037

> <plate>
PLATE 001

> <well>
F6

> <supplier_cmpd_name>
Betamethasone 17-valerate

> <ctcr_id>
2755

> <supplier_cmpd_id>
T1163

> <smiles>
CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO

> <pd_targets>
{NR3C1,RORC,FTL}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Unclassified p
rotein",Enzyme,Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 grou
p F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Vesicle-mediated transport","Membrane Trafficking","trans-Golgi Network Vesicle Budding","Transcriptional regulation by RUNX3","Golgi Associated Vesicle Biogenesis","RUNX3 Regulates Immun
e Response and Cell Migration"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"Betamethasone 17-valerate","Betamethasone 17valerate",2152-44-5,2152445,Betamethasone-17-valerate,Betamethasone17valerate,SCHEMBL221479,".beta.-Methasone 17-valerate",".beta.Methasone 17valerate","B
etamethasone Valerate Impurity C",STL451052,AKOS037482517,MCULE-1450194230,MCULE1450194230,LS-15203,LS15203,FT-0603592,FT0603592,T1163,S1690,"Betamethasone Valerate"}

> <pdid>
PD002454

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{578771}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6078    5.9988    0.0000 O   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   11.9997    0.0000 F   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
    1.2910   -8.2504    0.0000 Cl  0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 N   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -3.9073   -5.2526    0.0000 O   0  0
   -5.2053   -6.0044    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19  3  1  0
 19 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 23  1  0
 30 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22038

> <plate>
PLATE 001

> <well>
F7

> <supplier_cmpd_name>
Cisapride

> <ctcr_id>
3269

> <supplier_cmpd_id>
T1291

> <smiles>
CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC

> <pd_targets>
{MAPT,GSC2,KCNH2,HTR4,HTR3A,HTR2A,CYP2D6,CYP3A4,AMPC,RAD52,ADRA2A,ADRA1A,ADRA1B,HTR1A,HTR3B,HTR3C,HTR3D,HTR3E,HTR7,DRD2,HTR2B,HTR2C,ADRA1D,ADRA2B,ADRA2C,HTR1B,HTR1D,HTR1F,HMGCR,DRD3,CACNA1C,SLC6A4,SCN
5A,SIGMAR1,CACNA1D,CACNA1F,CACNA1S,ABCB11}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Ion channel","Membrane receptor","Other nuclear protein",Transporter,Transferase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Ligand-gated ion 
channel","Cytochrome P450",Hydrolase,Oxidoreductase,"Electrochemical transporter","Primary active transporter","Potassium channels","Small molecule receptor (family A GPCR)","5HT3 receptor","Cytochrom
e P450 family 2","Cytochrome P450 family 3","Voltage-gated calcium channel","SLC superfamily of solute carriers","Voltage-gated sodium channel","ATP-binding cassette","Voltage-gated potassium channel"
,"Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin receptor","Cytochrome P450 2D6","Cytochrome P450 3
A4","Adrenergic receptor","Dopamine receptor"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,Transporters,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","Cytochrome P450","Lanosterol biosynthesis
 pathway","SLC superfamily of solute carriers","Sigma receptors","ATP-binding cassette transporter family","Potassium channels","5-Hydroxytryptamine receptors","5-HT<sub>3</sub> receptors","CYP2 famil
y: drug metabolising subset","CYP3 family",Adrenoceptors,"Dopamine receptors","Voltage-gated calcium channels","SLC6 neurotransmitter transporter family","Voltage-gated sodium channels","ABCB subfamil
y","Voltage-gated potassium channels","Monoamine transporter subfamily"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Disease,"Signal Transduction",Metabolism,"DNA Repair","Developmental Biology","Transmission across Chemical Synapses","Cardiac conduction","Infectious disease",
"Signaling by GPCR","Biological oxidations","Metabolism of lipids","DNA Double-Strand Break Repair","Nervous system development","Neurotransmitter receptors and postsynaptic signal transmission","Phas
e 3 - rapid repolarisation","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Homology Directed Repai
r","Metabolism of steroids","Axon guidance","Neurotransmitter clearance","SARS-CoV Infections","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Class A
/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Regulati
on of cholesterol biosynthesis by SREBP (SREBF)","NCAM signaling for neurite out-growth","Serotonin clearance from the synaptic cleft","L1CAM interactions","Potential therapeutics for SARS","Bile acid
 and bile salt metabolism","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors",Xenobiotics,"Biosynthesis of mar
esins","HDR through Single Strand Annealing (SSA)","Activation of gene expression by SREBF (SREBP)","NCAM1 interactions","Interaction between L1 and Ankyrins","Synthesis of bile acids and bile salts",
"Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflammatory cytokines production","Serotonin receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs",Adrenoceptors,"Dopamine
 receptors","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{HTR2A,HTR3A,HTR4,KCNH2}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{RESTW43,cisapride,81098-60-4,81098604,CHEMBL74656,Rel-Cisapride,RelCisapride,NCGC00016944-01,NCGC0001694401,(?)-Cisapride,(?)Cisapride,CAS-81098-60-4,CAS81098604,Prestwick3_000430,Prestwick3000430,Pr
estwick3-000430,"Prestwick3 000430",BSPBio_000420,BSPBio000420,BSPBio-000420,"BSPBio 000420",MLS002153807,BPBio1_000462,BPBio1000462,BPBio1-000462,"BPBio1 000462",SCHEMBL1759279,CHEBI:93034,HMS2096E22
,HMS2234H05,HMS3713E22,HMS3886E17,ZINC4215367,BDBM503886,Prestw-430,Cisapride}

> <pdid>
PD009896

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311047}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 10  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22039

> <plate>
PLATE 001

> <well>
F8

> <supplier_cmpd_name>
Carmofur

> <ctcr_id>
5295

> <supplier_cmpd_id>
T1307

> <smiles>
CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O

> <pd_targets>
{LMNA,CYP3A4,SQOR,REP,MAPK3,ASAH1,CYP2D6}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,"Cytochrome P450",Oxidoreductase,Transferase,Kinase,Hydrolase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3A","CMGC p
rotein kinase group","Cytochrome P450 family 2D","Cytochrome P450 3A4","CMGC protein kinase MAPK family","Cytochrome P450 2D6","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Anti-infective targets","Kinases (EC 2.7.x.x)","Ceramide turnover","CYP3 family","Viral protein targets","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","Acid ceramidase","CYP2 family: drug metabolising subset","Coronavirus (CoV) proteins","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Immune System",Mitotic,"Metabolism of lipids","Metabolism of amino acids and derivatives","Infectious disease","Innate Immune System","Biological oxidations","M Phase
","Biosynthesis of specialized proresolving mediators (SPMs)","Sulfur amino acid metabolism","SARS-CoV Infections","Toll-like Receptor Cascades","Sphingolipid metabolism","Phase I - Functionalization 
of compounds","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Degradation of cysteine and homocysteine","SARS-CoV-2 Infection","Toll Like Receptor 5 (TLR5) Cascade","Glycosphingol
ipid metabolism","Cytochrome P450 - arranged by substrate type","Mitotic Anaphase","Biosynthesis of maresins","Sulfide oxidation to sulfate","SARS-CoV-2 Genome Replication and Transcription","MyD88 ca
scade initiated on plasma membrane",Xenobiotics,"Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Replication of the SARS-CoV-2 genome","MAP kinase activation","CYP2E1 reactions"
,"Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{carmofur,61422-45-5,61422455,Mifurol,1-Hexylcarbamoyl-5-fluorouracil,1Hexylcarbamoyl5fluorouracil,Yamafur,UNII-HA82M3RAB2,UNIIHA82M3RAB2,"1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4
-dioxo-","1(2H)Pyrimidinecarboxamide, 5fluoroNhexyl3,4dihydro2,4dioxo","5-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide","5fluoroNhexyl2,4dioxo3,4dihydropyrimidine1(2H)carboxamide",
HA82M3RAB2,5-fluo,5fluo,T1307,SAM001246692,1505317,Carmofur,CPD000466363,CARMOFUR}

> <pdid>
PD000944

> <targets>
{Nucleoside Antimetabolite/Analog,SARS-CoV,Virus Protease}

> <classes>
{antineoplastic,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2577}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 S   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -3.8971    5.2500    0.0000 C   0  0
   -2.5981    6.0000    0.0000 C   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16  7  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22040

> <plate>
PLATE 001

> <well>
F9

> <supplier_cmpd_name>
2-Trifluoromethyl thioxanthone

> <ctcr_id>
13690

> <supplier_cmpd_id>
T1361

> <smiles>
FC(F)(F)c1cc2c(sc3ccccc3c2=O)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TRIFLUOROMETHYL THIOXANTHON",2-(Trifluoromethyl)thioxanthen-9-one,2(Trifluoromethyl)thioxanthen9one,1693-28-3,1693283,"2-Trifluoromethyl thioxanthone","2Trifluoromethyl thioxanthone",2-(Trifluoromet
hyl)-9H-thioxanthen-9-one,2(Trifluoromethyl)9Hthioxanthen9one,2-Trifluoromethylthioxanthone,2Trifluoromethylthioxanthone,"9H-Thioxanthen-9-one, 2-(trifluoromethyl)-","9HThioxanthen9one, 2(trifluoromet
hyl)",MFCD00079785,2-Trifluormet,2Trifluormet,T1361}

> <pdid>
PD055610

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{74324}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22041

> <plate>
PLATE 001

> <well>
F10

> <supplier_cmpd_name>
Gefitinib

> <ctcr_id>
6466

> <supplier_cmpd_id>
T1181

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

> <pd_targets>
{FLT3,EGFR,ERBB2,MAPK9,LCK,SLK,STK10,SBK1,RIPK2,GAK,MKNK1,NLK,HCK,SIK2,MAPK4,PRKD2,PRKD3,LIMK1,PHKG1,TNIK,CAMK2G,KIT,EPHB1,TUBA1A,CSNK1E,STK17B,PIM1,PIM3,MAP4K5,ERBB3,ERBB4,CHEK2,MKNK2,LYN,MYLK2,SRC,S
TK17A,DMPK,IRAK4,AXL,BLK,BRAF,RPS6KA4,EPHA8,TXK,KDR,ABL1,IRAK1,MAP3K3,MAP3K2,MAPK10,MAPK14,HIPK4,ABL2,NUAK2,IRAK3,RET,BACE1,PIP4K2C,DCLK3,EPHA5,CIT,MINK1,CDK7,NORA,FLT4,MET,CAMK2D,PHKG2,ABCB11,LTK,MAP
T,FRK,EPHA6,STK36,EPHA1,MAPK6,MAP3K19,MAP2K5,EPHB4,CSNK1D,DAPK3,TNK2,EPHA3,FGR,PTK6,PRKD1,EPHB6,ULK3,MAP4K4,EPHA7,BRSK1,ABCG2,ABCC4}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Transporter,"Other cytosolic protein",Kinase,Protease,Transferase,"Primary active transporter","Protein Kinase","Cysteine protease","Aspartic protea
se","ATP-binding cassette","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase group","Cystein
e protease CA clan","CK1 protein kinase group","AGC protein kinase group","Aspartic protease AA clan","ABCB subfamily","ABCG subfamily","ABCC subfamily","Tyrosine protein kinase PDGFR family","Tyrosin
e protein kinase EGFR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Src family","STE protein kinase STE20 family","Other protein kinase NKF1 family","TKL protein kinase RIPK famil
y","Other protein kinase NAK family","CAMK protein kinase MAPKAPK family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","TKL protein kinase LISK family","CAMK protein kinase PHk 
family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Eph family","Cysteine protease C1A family","CK1 protein kinase CK1 family","CAMK protein kinase DAPK family","CAMK protein kinase PI
M family","CAMK protein kinase RAD53 family","CAMK protein kinase MLCK family","AGC protein kinase DMPK family","TKL protein kinase IRAK family","Tyrosine protein kinase Axl family","TKL protein kinas
e RAF family","AGC protein kinase RSK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Abl family","STE protein kinase STE11 family","CMGC p
rotein kinase DYRK family","Tyrosine protein kinase Ret family","Aspartic protease A1A subfamily","CAMK protein kinase DCAMK1 family","CMGC protein kinase CDK family","Tyrosine protein kinase Met fami
ly","Tyrosine protein kinase Alk family","Other protein kinase ULK family","STE protein kinase STE7 family","Tyrosine protein kinase Ack family","CMGC protein kinase JNK subfamily","STE protein kinase
 SLK subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase nmo subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase ERK3","TKL protein kinase LIMK subfamily","STE protein 
kinase MSN subfamily","STE protein kinase KHS subfamily","AGC protein kinase GEK subfamily","AGC protein kinase MSK subfamily","STE protein kinase MEKK2","CMGC protein kinase p38 subfamily","CMGC prot
ein kinase HIPK subfamily","CAMK protein kinase NuaK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets",Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Peptidases and proteinases","ATP-binding cassette transporter family","Receptor kinases",
"CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","AGC: C
ontaining PKA",PKG,"PKC families","AA: Aspartic (A) Peptidases","Lipid modifying kinases","ABCB subfamily","ABCG subfamily","ABCC subfamily","TK: Tyrosine kinase","Mitogen-activated protein kinases (M
AP kinases)","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","CAMK-like (CAMKL) family","Protein kinase D (PKD) family","Phosphoryla
se kinase (PHK) family","CAMK2 family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","PIM family","Myosin Light Chain Kinase (MLCK) family","DMPK family","RSK family","STE11 f
amily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","A1: Pepsin","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","DCAMKL family","Cyclin-de
pendent kinase (CDK) family","STE7 family","Receptor tyrosine kinases (RTKs)","JNK subfamily","Non-receptor tyrosine kinases (nRTKs)","SLK subfamily","NKF1 family","Receptor interacting protein kinase
 (RIPK) family","Numb-associated kinase (NAK) family","MKN subfamily","nmo subfamily","QIK subfamily","ERK subfamily","LIM domain kinase (LISK) family","MSN subfamily","KHS subfamily","CHK1 subfamily"
,"GEK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","RAF family","MSK subfamily","p38 subfamily","HIPK subfamily","NuaK subfamily","Other DMPK family kinases","CDK7 subfamily","U
nc-51-like kinase (ULK) family","STE20 subfamily","BRSK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","LI
MK subfamily","Type XIII RTKs: Ephrin receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor fam
ily","Abl family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Ack family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System",Disease,"Vesicle-mediated transport",Metabolism,"Cellular responses to external stimuli","Neuronal System","Cell Cycle","Gene expression 
(Transcription)","Muscle contraction","Metabolism of proteins","Programmed Cell Death",Hemostasis,"Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Nervous system development","Innate Immu
ne System","Infectious disease","Membrane Trafficking","Signaling by WNT","MAPK family signaling cascades","Metabolism of lipids","Metabolism of carbohydrates","Cellular responses to stress","Transmis
sion across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"RNA Polymerase II Transcription","Cardiac conduction","Cytokine Signaling in 
Immune system","Amyloid fiber formation","Signaling by Rho GTPases","Intracellular signaling by second messengers",Apoptosis,"Signaling by Hedgehog","Abacavir transport and metabolism","Platelet activ
ation","signaling and aggregation","Signaling by Insulin receptor","GPCR downstream signalling","Axon guidance","Toll-like Receptor Cascades","HIV Infection","Neutrophil degranulation","trans-Golgi Ne
twork Vesicle Budding","Signaling by FGFR","Beta-catenin independent WNT signaling","MAPK6/MAPK4 signaling","Sphingolipid metabolism","Glycogen metabolism","Cellular Senescence","Neurotransmitter rece
ptors and postsynaptic signal transmission","Signaling by KIT in disease","Mitotic G2-G2/M phases","FLT3 signaling in disease","Generic Transcription Pathway","Leishmania infection","Signaling by NTRK
s","Ion homeostasis","Signaling by VEGF","Fc epsilon receptor (FCERI) signaling","Signaling by Interleukins","RHO GTPase Effectors","Metabolism of steroids","PIP3 activates AKT signaling","Caspase act
ivation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","Hedgehog 'on' state","Abacavir transmembrane transport","Response to elevated platelet cytosolic Ca2+","Insu
lin receptor signalling cascade","G alpha (q) signalling events","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis
","Signaling by FGFR4","Ca2+ pathway","Sphingolipid de novo biosynthesis","Glycogen breakdown (glycogenolysis)","Oxidative Stress Induced Senescence","Activation of NMDA receptors and postsynaptic eve
nts","Drug resistance of KIT mutants","EPH-Ephrin signaling","G2/M Transition","Signaling by FLT3 ITD and TKD mutants","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","S
ignaling by NTRK1 (TRKA)","Toll Like Receptor 2 (TLR2) Cascade","VEGFA-VEGFR2 Pathway","Transcriptional regulation by RUNX1","L1CAM interactions","FCERI mediated Ca+2 mobilization","Parasite infection
","Interleukin-1 family signaling","Signaling by ROBO receptors","RET signaling","RHO GTPases activate CIT","HIV Life Cycle","VEGF ligand-receptor interactions","Bile acid and bile salt metabolism","P
TEN Regulation","Caspase activation via Dependence Receptors in the absence of ligand","Negative regulation of the PI3K/AKT network","G1 Phase","Platelet degranulation","IRS-mediated signalling","Gast
rin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Negative re
gulation of FGFR4 signaling","Post NMDA receptor activation events","Dasatinib-resistant KIT mutants","EPHB-mediated forward signaling","Centrosome maturation","STAT5 activation downstream of FLT3 ITD
 mutants","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Signalling to ERKs","Toll Like Receptor TLR6:TLR2 Cascade","RUNX1 regulates transcription 
of genes involved in BCR signaling","Recycling pathway of L1","EPHA-mediated growth cone collapse","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Interleukin-1 signaling","Role of ABL
 in ROBO-SLIT signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of bile acids and bile salts","Regulation of PTEN stability and activity","Sig
nalling to ERK5",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Cyclin D associated events in G1","PI3K Cascade","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone col
lapse","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry regulation of FGF signaling","Nef and signal transduction","CREB1 
phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Expression and D
egradation","FCGR3A-mediated IL10 synthesis","Signalling to RAS","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Prolonged ERK activation events","Long-term potentiation","FCGR3A-mediated pha
gocytosis","Regulation of TP53 Activity through Acetylation","Transcription of the HIV genome","Sema4D mediated inhibition of cell attachment and migration","Synthesis of bile acids and bile salts via
 7alpha-hydroxycholesterol","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activa
tion","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitotic centrosomes","Regulation of TP53 Degradation","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 A
cetylation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing 
HIV-1 Tat"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{15215-EP2298768A1,15215EP2298768A1,Gefitinib,184475-35-2,184475352,Iressa,ZD1839,Irressat,"gefitinib (zd1839)","ZD 1839",ZD-1839,UNII-S65743JHBS,UNIIS65743JHBS,4-(3'-Chloro-4'-fluoroanilino)-7-methox
y-6-(3-morpholinopropoxy)quinazoline,4(3'Chloro4'fluoroanilino)7methoxy6(3morpholinopropoxy)quinazoline,MFCD04307832,CHEMBL939,S65743JHBS,CHEBI:49668,NC,T1181,715055,S1025,3000,Prestw-1270,"NSC 715055
",gefitinib,Gefitinib(Iressa),"Gefitinib (ZD1839)",GEFITINIB}

> <pdid>
PD003385

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Tyrosine kinase inhibitor","Protein Tyrosine Kinase"}

> <pubchem_cids>
{123631}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -3.8942    5.2539    0.0000 C   0  0
   -5.1906    6.0085    0.0000 C   0  0
   -5.1854    7.5085    0.0000 C   0  0
   -3.8838    8.2540    0.0000 C   0  0
   -2.5874    7.4995    0.0000 C   0  0
   -2.5925    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 S   0  0
    1.2810    2.2196    0.0000 O   0  0
   -0.0353    4.4996    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  2  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22042

> <plate>
PLATE 001

> <well>
F11

> <supplier_cmpd_name>
Bendroflumethiazide

> <ctcr_id>
5931

> <supplier_cmpd_id>
T1204

> <smiles>
N[S](=O)(=O)c1cc2c(NC(Cc3ccccc3)N[S]2(=O)=O)cc1C(F)(F)F

> <pd_targets>
{LMNA,KDM4E,CYP3A4,ABCB11,ALDH1A1,SLC12A3,KCNMA1,CA1,CA2,CA4}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,"Ion channel",Eraser,"Cytochrome P450","Primary active transporter",Oxidoreductase,"Electrochemical transporter","Voltage-gated ion c
hannel",Lyase,"Lysine demethylase","Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Potassium channels","Jumonji domain-containing","Cytochrome P450 family 3A","
ABCB subfamily","SLC12 family of cation-coupled chloride transporters","Calcium-activated potassium channel","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,"Ion channels","Chromatin modifying enzymes","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute carriers","Voltage-gated ion channels","Carbon
ic anhydrases","1.14.11.- Histone demethylases","CYP3 family","ABCB subfamily","SLC12 family of cation-coupled chloride transporters","Potassium channels","Calcium- and sodium-activated potassium chan
nels"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,Hemostasis,"Immune System","Transport of small molecules",Mitotic,"Metabolism of lipids","Biological oxidations","Disorders of transmembrane transporters","Platelet ho
meostasis","Cytokine Signaling in Immune system","O2/CO2 exchange in erythrocytes","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Phase I - Functionali
zation of compounds","SLC transporter disorders","Nitric oxide stimulates guanylate cyclase","Signaling by Interleukins","Erythrocytes take up carbon dioxide and release oxygen","Mitotic Metaphase and
 Anaphase","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Ethanol oxidation","Defective SLC12A3 causes Gitelman syndrome (GS)","cGMP effects","Interleukin-12 family signaling
","Mitotic Anaphase","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Interleukin-12 signaling","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Synthesis of
 bile acids and bile salts via 7alpha-hydroxycholesterol","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC12A1,SLC12A3}

> <broad_moa>
{"sodium/potassium/chloride transporter inhibitor"}

> <synonyms>
{BENDROFLUMETHIAZIDE,Bendrofluazide,73-48-3,73483,Naturetin,Aprinox,Benzhydroflumethiazide,Benzylrodiuran,Berkozide,Centyl,Pluryl,Neo-naclex,Neonaclex,Bentride,Bristuric,Bristuron,Flumesil,Niagaril,Pl
usuril,Poliuron,Sinesalin,Sodiuretic,Thiazidico,Benuron,I,T1204,SAM002264598,1503104,Prestw-784,Bendroflumethiazide,CPD000058802}

> <pdid>
PD001076

> <targets>
{}

> <classes>
{antihypertensive,diuretic}

> <pubchem_cids>
{2315}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 34  0  0  1  0            999 V2000
    0.0007    0.0004    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0  2  0  0  0
    3.9000    2.2500    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0  1  0  0  0
    5.2000   -1.5000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    6.5000    2.2500    0.0000 O   0  0
    7.7999    0.0000    0.0000 C   0  0  2  0  0  0
    7.7999   -1.5000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
   10.3992    0.0004    0.0000 O   0  0
   16.7973   -1.8762    0.0000 C   0  0
   15.4982   -1.1262    0.0000 C   0  0
   15.4982    0.3738    0.0000 C   0  0
   16.7964    1.1269    0.0000 N   0  0
   16.7943    2.6277    0.0000 C   0  0
   15.4926    3.3733    0.0000 N   0  0
   15.4874    4.8733    0.0000 C   0  0
   16.7839    5.6278    0.0000 C   0  0
   18.0855    4.8823    0.0000 C   0  0
   18.0907    3.3823    0.0000 C   0  0
   19.3946    2.6391    0.0000 C   0  0
   19.4025    1.1391    0.0000 O   0  0
   20.6899    3.3955    0.0000 O   0  0
   14.1992    1.1238    0.0000 C   0  0
   12.9001    0.3738    0.0000 C   0  0
   12.9001   -1.1262    0.0000 C   0  0
   14.1992   -1.8762    0.0000 C   0  0
   14.1992   -3.3770    0.0000 C   0  0
   12.9006   -4.1279    0.0000 F   0  0
   15.4985   -4.1266    0.0000 F   0  0
   14.1999   -4.8770    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 16 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 15  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22043

> <plate>
PLATE 001

> <well>
G2

> <supplier_cmpd_name>
Flunixin meglumin

> <ctcr_id>
1863

> <supplier_cmpd_id>
T1209

> <smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUNIXIN MEGLUMINE",42461-84-7,42461847,"Flunixin meglumin",Banamine,"Sch 14714 meglumine",Flumeglumine,Flunixin-S,FlunixinS,"Flunixin N-methylglucanine","Flunixin Nmethylglucanine","Flunixin (meglu
mine)",UNII-8Y3JK0JW3U,UNII8Y3JK0JW3U,8Y3JK0JW3U,CHEBI:76144,"Banamine (Veterinary)",SMR000875279,T1209,1505113}

> <pdid>

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{91885371,39212}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 31  0  0  0  0            999 V2000
   15.1876   -3.0043    0.0000 H   0  3
   12.6876   -3.0043    0.0000 H   0  3
   10.1876   -3.0043    0.0000 Cl  0  5
    7.6876   -3.0043    0.0000 Cl  0  5
    3.8756   -9.7579    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5976   -6.0017    0.0000 F   0  0
    0.0003   -6.0004    0.0000 F   0  0
   -1.2983   -6.7508    0.0000 F   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 13  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  9 31  1  0
 31 32  1  0
 32  6  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22044

> <plate>
PLATE 001

> <well>
G3

> <supplier_cmpd_name>
Trifluoperazine dihydrochloride

> <ctcr_id>
3119

> <supplier_cmpd_id>
T1222

> <smiles>
[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

> <pd_targets>
{NS3,SIGMAR1,LMNA,MAPT,ALDH1A1,CHRM1,THPO,CYP2D6,CYP1A2,ADRA1A,ADRA1B,ADRA1D,NFKB1,FFP,CYP3A4,NFO,DRD2,HTR2C,CHRM2,HRH1,HTR2A,CHRM3,DRD4,HTR1A,CALM,POLB,GMNN,TPR,ADRA2A,HTR7,HTR6,ADRA2C,WDR48,GUSB,ATP
2A1,ERG2,LEF,ABCB1,EBP,CALM1,KMT2A,MEN1,CYP2C19,MAPK1,ALB,DRD3,EBPL,ALOX15,TP53,LYZ1,HTR2B,HSD17B10,PDR5,ADRA2B,TSHR,PRKCZ,USP1,RAD52,SCN1A,SCN2A,SCN3A,KDM4E,RORC,NPSR1,HTT,PMP22,MTOR,PRKDC,KCNH2,CALY
,S100A4}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Other nuclear protein","Other cytosolic protein","Unclassified protein",Transporter,"Epigenetic regulator","Secreted protein","Transcription factor","Ion channel",Protease
,Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Transferase,Hydrolase,"Primary active transporter",Isomerase,Reader,Kinase,"Voltage-gated ion channel",Eraser,"Nuclear receptor"
,"Serine protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","P-type ATPase","Metallo protease","ATP-binding cassette",
Bromodomain,"Protein Kinase","Peptide receptor (family A GPCR)","Cysteine protease","Voltage-gated sodium channel","Lysine demethylase","Nuclear hormone receptor subfamily 1","Potassium channels","Ser
ine protease PA clan","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Calcium ATPase","Metallo protease MAE clan","ABCB subfamily","Cytochrome
 P450 family 2C","CMGC protein kinase group","Glycohormone receptor","AGC protein kinase group","Cysteine protease CA clan","Jumonji domain-containing","Nuclear hormone receptor subfamily 1 group F","
Short peptide receptor (family A GPCR)","Atypical protein kinase group","Voltage-gated potassium channel","Serine protease S29 family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1
A1","Adrenergic receptor","Cytochrome P450 3A4","Dopamine receptor","Serotonin receptor","Histamine receptor","Metallo protease M34 family","Cytochrome P450 2C19","CMGC protein kinase MAPK family","AG
C protein kinase PKC family","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase E
RK1","AGC protein kinase PKC iota subfamily","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Other protein targets",Receptors,Enzymes,Transporters,"Ion channels","Sigma receptors","G protein-coupled receptors","Cytochrome P450","P-type ATPases","ATP-binding cassette transporter family","Kin
ases (EC 2.7.x.x)","Eicosanoid turnover","Chromatin modifying enzymes","Nuclear hormone receptors","Voltage-gated ion channels","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising s
ubset","CYP1 family","CYP3 family","Dopamine receptors","5-Hydroxytryptamine receptors","Histamine receptors",Adrenoceptors,"P2A P-type ATPases: Ca<sup>2+</sup>-ATPases","ABCB subfamily","CMGC: Contai
ning CDK",MAPK,GSK3,"CLK families",Lipoxygenases,"Glycoprotein hormone receptors","AGC: Containing PKA",PKG,"PKC families","1.14.11.- Histone demethylases","1F. Retinoic acid-related orphans","Neurope
ptide S receptor",Atypical,"Potassium channels","Mitogen-activated protein kinases (MAP kinases)","Protein kinase C (PKC) family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Volta
ge-gated potassium channels","ERK subfamily","Iota subfamily","FRAP subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Disease,"Cell Cycle","Neuronal System",Metabolism,"Signal Transduction",Hemostasis,"Immune System","DNA Repair","Gene expression (Transcription)","Developmental Biology","Muscle contraction","Infecti
ous disease",Mitotic,"Transmission across Chemical Synapses","Biological oxidations","Signaling by GPCR","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","Metabo
lism of lipids","Base Excision Repair","Diseases of signal transduction by growth factor receptors and second messengers","Diseases of metabolism","Platelet homeostasis","Abacavir transport and metabo
lism","Innate Immune System","Cell Cycle Checkpoints","Metabolism of amino acids and derivatives","Signaling by Nuclear Receptors","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","N
ervous system development","Cardiac conduction","SARS-CoV Infections","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","GPCR ligan
d binding","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Resolution of Abasic Sites (AP sites)","Mitotic G1 phase and
 G1/S transition","Leishmania infection","Signaling by PDGFR in disease","Diseases of carbohydrate metabolism","Platelet calcium homeostasis","Uptake and actions of bacterial toxins","Abacavir transme
mbrane transport","Metabolism of steroids","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Branched-chain amino acid catabolism","ESR-mediated signaling","Homology Directed Repair","Gener
ic Transcription Pathway","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Cytosolic sensors of pathogen-associated DNA","Phase 3 - rapid repolarisation","Potential therapeutics for S
ARS","Mitotic Metaphase and Anaphase","Activation of NMDA receptors and postsynaptic events","Ethanol oxidation","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","
Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","G1/S Transition","Leishmania parasite growth and surv
ival","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins",Mucopolysaccharidoses,"Reduction of cytosolic Ca++ levels","Uptake and function of anthrax toxins","Cholesterol biosynthesis","Toll Lik
e Receptor 5 (TLR5) Cascade","Bile acid and bile salt metabolism","Biosynthesis of DPA-derived SPMs","p53-Dependent G1/S DNA damage checkpoint","Extra-nuclear estrogen signaling","HDR through Homologo
us Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Transcriptional Regulation by MECP2","Transcriptional Regulation by TP53","STING mediated induction of h
ost immune responses","Mitotic Anaphase","Post NMDA receptor activation events","Amine ligand-binding receptors",Xenobiotics,"Interleukin-1 signaling","Biosynthesis of maresins","PCNA-Dependent Long P
atch Base Excision Repair","Activation of the pre-replicative complex","Anti-inflammatory response favouring Leishmania parasite infection","MPS VII - Sly syndrome","Cholesterol biosynthesis via desmo
sterol","MyD88 cascade initiated on plasma membrane","Recycling of bile acids and salts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","Estrogen-stimulated signaling through PRK
CZ","HDR through Single Strand Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Regulation of MECP2 expression and activity","Regulation of TP53 Activity","IRF3-mediated inductio
n of type I IFN","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Muscarinic acetylcholine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealky
lated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Dopamine receptors","Serotonin receptors","Histamine receptors",Adrenoceptors,"ADORA2B mediated anti-
inflammatory cytokines production","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Biosynthesis of DPAn-3-derived protectins and resolvins",
"Stabilization of p53","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Ras activation upon Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear 
events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,CALM1,CALY,DRD2,DRD4,HRH1,HTR2A,HTR2C,S100A4,TNNC1}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{RESTW31,"Trifluoperazine dihydrochloride",440-17-5,440175,"Trifluoperazine hydrochloride","Trifluoperazine 2HCl",Stelazine,Terfluzine,"Trifluoperazine HCl",Triphthazine,Eskazinyl,Jatroneural,Triftazi
n,Tryptazine,Trazine,Fluoperazine,Eskazine,Trifluoroperazin,1500591,Prestw-313,"TRIFLUOPERAZINE HYDROCHLORIDE"}

> <pdid>
PD003626

> <targets>
{}

> <classes>
{antipsychotic}

> <pubchem_cids>
{66064,15301951,25137853}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
   16.0552   -4.3714    0.0000 C   0  0
   15.3025   -3.0739    0.0000 O   0  0
   13.8017   -3.0761    0.0000 C   0  0
   13.0471   -1.7797    0.0000 C   0  0
   11.5471   -1.7850    0.0000 C   0  0
   10.8016   -3.0866    0.0000 C   0  0
    9.3008   -3.0949    0.0000 C   0  0
    8.5568   -4.3983    0.0000 C   0  0
    7.0560   -4.4066    0.0000 N   0  0
    6.3105   -5.7083    0.0000 C   0  0
    4.8105   -5.7135    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8014   -3.1154    0.0000 C   0  0
    6.3014   -3.1102    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
    1.1812   -9.7838    0.0000 F   0  0
    1.7131   -7.2408    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
   11.5562   -4.3830    0.0000 C   0  0
   13.0562   -4.3778    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22045

> <plate>
PLATE 001

> <well>
G4

> <supplier_cmpd_name>
Astemizole

> <ctcr_id>
6533

> <supplier_cmpd_id>
T1278

> <smiles>
COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1

> <pd_targets>
{KCNH1,KCNH2,CYP3A4,MAPT,RORC,KMT2A,MEN1,HTR1B,HRH1,CYP2C19,HLA-A,GSC2,EED,TMEM97,SIGMAR1,CYP1A2,ADRA1A,LMNA,FFP,HTT,TP53,CYP2D6,ADRA1B,ABCB1,GAA,REP,SSTR5,DRD2,DRD4,CHRM1,CHRM4,OPRD1,OPRM1,ERBB2,HTR2
C,SLC6A4,TACR1,ADORA3,ADRB3,MC3R,MC5R,CHRM3,OPRK1,EGFR,HTR1A,HTR2B,TACR2,ADRA1D,ADRA2A,DRD3,ABCB1A,ADRA2B,SLC6A2,HRH2,CHRM2,CHRM5,FYN,ABCB11,ADRB1,SLC6A3,MC4R,HTR2A,HTR6,GLRA1,ABCB1B,ADRA2C,SLC47A1,LC
K,HRH4,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other cytosolic protein","Transcription factor","Epigenetic regulator","Membrane receptor","Surface antigen","Unclassified protein","Other nuclear protein",Transporter,"Voltage-
gated ion channel","Cytochrome P450","Nuclear receptor",Reader,"Family A G protein-coupled receptor",Transferase,"Primary active transporter",Hydrolase,Kinase,"Electrochemical transporter","Ligand-gat
ed ion channel","Potassium channels","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1",Bromodomain,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450
 family 1","ATP-binding cassette","Peptide receptor (family A GPCR)","Protein Kinase","SLC superfamily of solute carriers","Glycine receptor","Voltage-gated calcium channel","Voltage-gated potassium c
hannel","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Monoamine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 1A","Cytochrome P450 family 2D","ABCB subfam
ily","Short peptide receptor (family A GPCR)","TK protein kinase group","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","SLC47 family of multidrug and toxin extr
usion transporters","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","Serotonin receptor","Histamine receptor","Cytochrome P450 2C19","Cytochrome P450 1A1","Adrenergic rec
eptor","Cytochrome P450 2D6","Somatostatin receptor","Dopamine receptor","Acetylcholine receptor","Opioid receptor","Tyrosine protein kinase EGFR family","Neurokinin receptor","Adenosine receptor","Me
lanocortin receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Other protein targets",Transporters,"Voltage-gated ion channels","Cytochrome P450","Nuclear hormone receptors","G protein-coupled receptors","Ceramide turnover","Sig
ma receptors","ATP-binding cassette transporter family","3.2.1.- Glycosidases","Anti-infective targets","Catalytic receptors","SLC superfamily of solute carriers","Ligand-gated ion channels","Potassiu
m channels","CYP3 family","1F. Retinoic acid-related orphans","5-Hydroxytryptamine receptors","Histamine receptors","CYP2 family: drug metabolising subset","Neutral sphingomyelinase coupling factors",
"CYP1 family",Adrenoceptors,"ABCB subfamily","Viral protein targets","Somatostatin receptors","Dopamine receptors","Acetylcholine receptors (muscarinic)","Opioid receptors","Receptor kinases","SLC6 ne
urotransmitter transporter family","Tachykinin receptors","Adenosine receptors","Melanocortin receptors","Glycine receptors","SLC47 family of multidrug and toxin extrusion transporters","Voltage-gated
 potassium channels","Coronavirus (CoV) proteins","TK: Tyrosine kinase","Monoamine transporter subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB 
(epidermal growth factor) receptor family","Src family"}

> <pathway_reactome>
{"Neuronal System","Muscle contraction",Metabolism,"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,"Cell Cycle","Developmental Biology","Transport of small molecules","
Potassium Channels","Cardiac conduction","Metabolism of lipids","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidations","Adaptive Immune S
ystem","Intracellular signaling by second messengers","Infectious disease",Mitotic,"Cell Cycle Checkpoints","Abacavir transport and metabolism","Diseases of metabolism","Nervous system development","D
isorders of transmembrane transporters","SLC-mediated transmembrane transport","Voltage gated Potassium channels","Phase 3 - rapid repolarisation","Biosynthesis of specialized proresolving mediators (
SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","GPCR ligand binding","Phase I - Functionalization of compounds","Class I MHC mediated antigen 
processing & presentation","PIP3 activates AKT signaling","SARS-CoV Infections","M Phase","G1/S DNA Damage Checkpoints","Abacavir transmembrane transport","Diseases of carbohydrate metabolism","GPCR d
ownstream signalling","Axon guidance","Neurotransmitter clearance","Leishmania infection","SLC transporter disorders","HIV Infection","Metabolism of steroids","Transport of bile salts and organic acid
s","metal ions and amine compounds","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors
)","Cytochrome P450 - arranged by substrate type","Antigen processing-Cross presentation","PTEN Regulation","Potential therapeutics for SARS","Mitotic Metaphase and Anaphase","Transcriptional Regulati
on by MECP2","p53-Dependent G1/S DNA damage checkpoint","Glycogen storage diseases","SARS-CoV-1 Infection","G alpha (i) signalling events","Semaphorin interactions","Serotonin clearance from the synap
tic cleft","Leishmania parasite growth and survival","G alpha (q) signalling events","Defective SLC6A2 causes orthostatic intolerance (OI)","Host Interactions of HIV factors","Bile acid and bile salt 
metabolism","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of maresins","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Am
ine ligand-binding receptors",Xenobiotics,"Endosomal/Vacuolar pathway","Regulation of PTEN gene transcription","Mitotic Anaphase","Regulation of MECP2 expression and activity","p53-Dependent G1 DNA Da
mage Response","Glycogen storage disease type II (GAA)","SARS-CoV-1 Genome Replication and Transcription","Peptide ligand-binding receptors","Opioid Signalling","Sema4D in semaphorin signaling","Nucle
otide-like (purinergic) receptors","Anti-inflammatory response favouring Leishmania parasite infection","MECP2 regulates neuronal receptors and channels","Gastrin-CREB signalling pathway via PKC and M
APK","The role of Nef in HIV-1 replication and disease pathogenesis","Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Serotonin r
eceptors","Histamine receptors","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2",Adrenoceptors,"Nuclear Envelope (NE) Reassembly","Stabilization of p53","Replicati
on of the SARS-CoV-1 genome","Dopamine receptors","Muscarinic acetylcholine receptors","G-protein activation","Sema4D induced cell migration and growth-cone collapse","Tachykinin receptors bind tachyk
inins","Adenosine P1 receptors","ADORA2B mediated anti-inflammatory cytokines production","EGFR Transactivation by Gastrin","Nef and signal transduction","Synthesis of bile acids and bile salts via 7a
lpha-hydroxycholesterol","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 u
biquitin ligase COP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{HRH1,KCNH1,KCNH2}

> <broad_moa>
{"histamine receptor antagonist"}

> <synonyms>
{astemizole,68844-77-9,68844779,Hismanal,Histaminos,Paralergin,Laridal,Retolen,Astemison,Histamen,Kelp,Astemizol,Astemizolum,Alermizol,"R 42512",GNF-PF-2461,GNFPF2461,UNII-7HU6337315,UNII7HU6337315,As
temisan,MLS000028667,CHEBI:2896,CHEMBL296419,Hestazol,Histazol,Metodih,Wareezol,T1278,2300094,Prestw-136,Astemizole,ASTEMIZOLE}

> <pdid>
PD009877

> <targets>
{Histamine Receptor,Potassium Channel}

> <classes>
{H1 antihistamine (nonsedating),GPCR/G Protein,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{2247}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 C   0  0
    6.4772    3.7666    0.0000 O   0  0
    3.8787    3.7539    0.0000 N   0  0
    3.8682    5.2539    0.0000 C   0  0
    2.5640    5.9949    0.0000 C   0  0
    1.2702    5.2360    0.0000 N   0  0
    1.2806    3.7360    0.0000 C   0  0
    2.5847    2.9950    0.0000 C   0  0
   -0.0363    5.9747    0.0000 C   0  0
   -0.0493    7.4746    0.0000 O   0  0
   -1.3297    5.2135    0.0000 C   0  0
   -2.7509    5.2443    0.0000 C   0  0
   -1.9874    3.9532    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  7  1  0
 17 12  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22046

> <plate>
PLATE 001

> <well>
G5

> <supplier_cmpd_name>
Olaparib

> <ctcr_id>
6030

> <supplier_cmpd_id>
T3015

> <smiles>
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5

> <pd_targets>
{PARP10,TNKS2,PARP16,PARP1,PARP3,PARP2,TNKS,PARP12,PARP15,PARP4,PARP6}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Signal Transduction","DNA Repair","Infectious disease","Intracellular signaling by second messengers","Base Excision Repair","SARS-CoV Infections","PIP3 activates AKT signaling","Influenza I
nfection","Resolution of Abasic Sites (AP sites)","SARS-CoV-1 Infection","PTEN Regulation","Influenza Viral RNA Transcription and Replication","Resolution of AP sites via the multiple-nucleotide patch
 replacement pathway","Translation of structural proteins","Regulation of PTEN stability and activity","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair","Maturation of nucleoprotein"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{Olaparib,763113-22-0,763113220,AZD2281,Lynparza,KU-0059436,KU0059436,"AZD 2281",AZD-2281,"Olaparib (AZD2281, Ku-0059436)","Olaparib (AZD2281, Ku0059436)",UNII-WOH1JD9AR8,UNIIWOH1JD9AR8,KU-59436,KU594
36,AZD2281(olaparib),MFCD13185161,WOH1JD9AR8,"Olaparib (AZD-2281)","Olaparib (AZD2281)",C24H23FN4O3,CHEBI:83766,AZ2281,937799-91-2,937799912,O,T3015,753686,S1060,olaparib}

> <pdid>
PD003576

> <targets>
{PARP,Autophagy,Mitophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{23725625}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  2  0  0  0
   -2.5950   -3.0008    0.0000 C   0  0
   -1.2942   -3.7494    0.0000 C   0  0
   -1.2911   -5.2502    0.0000 C   0  0
    0.0098   -5.9988    0.0000 C   0  0
    0.0129   -7.4996    0.0000 C   0  0
    1.3137   -8.2482    0.0000 C   0  0
    1.3168   -9.7490    0.0000 C   0  0
    2.6176  -10.4975    0.0000 C   0  0
    2.6207  -11.9984    0.0000 C   0  0
    3.9215  -12.7469    0.0000 S   0  0
    5.2192  -11.9946    0.0000 O   0  0
    3.9246  -14.2477    0.0000 C   0  0
    5.2254  -14.9963    0.0000 C   0  0
    5.2285  -16.4971    0.0000 C   0  0
    6.5293  -17.2457    0.0000 C   0  0
    6.5270  -15.7457    0.0000 F   0  0
    7.8271  -16.4934    0.0000 F   0  0
    6.5324  -18.7465    0.0000 C   0  0
    7.8325  -19.4946    0.0000 F   0  0
    6.5348  -20.2465    0.0000 F   0  0
    5.2347  -19.4988    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8900   -1.4008    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 36  5  1  0
 36 30  1  0
  6 37  1  0
 37  2  1  0
 37 38  1  1
 38 39  1  0
 39 40  1  0
 40  2  1  0
 40 41  1  1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22047

> <plate>
PLATE 001

> <well>
G6

> <supplier_cmpd_name>
Fulvestrant

> <ctcr_id>
4559

> <supplier_cmpd_id>
T2146

> <smiles>
C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O

> <pd_targets>
{GPER1,ESR1,ESR2,NR1H4,EPHX2,BLA,PGR,NR1I2,ESRRA}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor",Enzyme,"Family A G protein-coupled receptor","Nuclear receptor",Protease,Hydrolase,"Small molecule receptor (family A GPCR)","Nuclear hormone receptor subfa
mily 3","Nuclear hormone receptor subfamily 1","Serine protease","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 1 group
 H","Serine protease SC clan","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group B","Steroid-like ligand receptor
","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group A member 2","Nuclear hormone receptor subfamily 1 group H member 4","Serine protease S33 family","
Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 3 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"G protein-coupled estrogen receptor","Steroid hormone receptors","1H. Liver X receptor-like receptors","1I. Vit
amin D receptor-like receptors","3B. Estrogen-related receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,"Metabolism of proteins","Signaling by GPCR","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Metab
olism of lipids","Post-translational protein modification","GPCR ligand binding","Generic Transcription Pathway","PIP3 activates AKT signaling","Metabolism of steroids","Biosynthesis of specialized pr
oresolving mediators (SPMs)",SUMOylation,"Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","Bile acid and bile salt metabolism"
,"Biosynthesis of DHA-derived SPMs","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","Peptide ligand-binding receptors","RUNX1 regulates estrogen receptor mediated tra
nscription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Synthesis of bile acids and bile salts","Biosynthesis of maresins","SUMOylation of intracellular receptors","Regulation of RUNX2 expressio
n and activity","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{ESR1,ESR2,GPER1}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{RESTW142,Fulvestrant,129453-61-8,129453618,Faslodex,"Ici 182780",ICI-182780,ICI182780,"ICI 182,780","ZM 182780",ZM-182780,ZM182780,ZD-9238,ZD9238,"ZD 182780","Fulvestrant (Faslodex)","ZD 9238",CHEMBL
1358,C32H47F5O3S,CHEBI:31638,DSSTox_CID_2369,DSSToxCID2369,DSSTox-CID-2369,"DSSTox CID 2369",DSSTox_RID_76561,DSSToxRID76561,DSSTox-RID-76561,"DSSTox RID 76561",DSSTox_GSID_22369,DSSToxGSID22369,DSSTo
x-GSID-22369,"DSSTox GSID 22369",F,T2146,719276,S1191,nan,Prestw-1424,"NSC 719276",fulvestrant}

> <pdid>
PD002815

> <targets>
{"","Estrogen/progestogen Receptor"}

> <classes>
{"Endocrinology & Hormones","Estrogen Receptor Antagonists"}

> <pubchem_cids>
{104741}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22048

> <plate>
PLATE 001

> <well>
G7

> <supplier_cmpd_name>
Enoxacin Sesquihydrate

> <ctcr_id>
1664

> <supplier_cmpd_id>
T0717

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <pd_targets>
{GYRA,GYRB,LMNA,ATP6V1B2,PARC,TOPB,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Isomerase,"Primary active transporter","F-type and V-type ATPases","V-type ATPase"}

> <pathway_chembl>
{Transporters,Enzymes,"F-type and V-type ATPases","DNA topoisomerases","V-type ATPase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by Receptor Tyrosine Kinases","M Phase","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","
Insulin receptor recycling","G0 and Early G1","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{74011-58-8,74011588,Penetrex,Enoxacine,Comprecin,AT-2266,AT2266,Bactidan,Enoxacino,Enoxacinum,Flumark,Enoxor,Almitil,CI-919,CI919,enofloxacin,"CI 919","Enoxacin (Penetrex)","PD 107779",PD-107779,PD10
7779,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,1ethyl6fluoro4oxo7piperazin1yl1,8-naphthyridine-3-car,8naphthyridine3car,T0717L,T0717,1503215,Prestw-1401,Enoxacin,"Enoxacin Sesquihydrate",ENOXACIN}

> <pdid>
PD001045

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{28230148,3229}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 17 17  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22049

> <plate>
PLATE 001

> <well>
G8

> <supplier_cmpd_name>
Triflusal

> <ctcr_id>
2160

> <supplier_cmpd_id>
T0705

> <smiles>
CC(=O)Oc1cc(ccc1C(O)=O)C(F)(F)F

> <pd_targets>
{CYP2C19,ALDH1A1,HSD17B10,KDM4E,HPGD,PTGS1,NFKB1,NOS2,PDE10A}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Other cytosolic protein","Cytochrome P450",Oxidoreductase,Eraser,Phosphodiesterase,"Cytochrome P450 family 2","Lysine demethylase","Phosphodiesterase 10","Cytochrome P4
50 family 2C","Jumonji domain-containing","Phosphodiesterase 10A","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","L-Arginine turnover","Cyclic nucleotide turnover/signalling","CYP2 family: drug metabolising subset","1.14.11.- Histone 
demethylases","Prostaglandin synthases",Cyclooxygenase,"Nitric oxide synthases",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,Hemostasis,"Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease","Pl
atelet homeostasis","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Signaling by 
Interleukins","Infection with Mycobacterium tuberculosis","Nitric oxide stimulates guanylate cyclase","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Biosynthesis of DHA-derived SP
Ms","Arachidonic acid metabolism","Interleukin-1 family signaling","Response of Mtb to phagocytosis","cGMP effects",Xenobiotics,"Biosynthesis of D-series resolvins","Synthesis of Prostaglandins (PG) a
nd Thromboxanes (TX)","Interleukin-1 signaling","Suppression of phagosomal maturation","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Inhibition of nitric oxide production"}

> <broad_targets>
{NFKB1,NOS2,PDE10A,PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor","platelet aggregation inhibitor","thromboxane synthase inhibitor"}

> <synonyms>
{RESTW52,Triflusal,322-79-2,322792,"2-Acetoxy-4-trifluoromethylbenzoic acid","2Acetoxy4trifluoromethylbenzoic acid",Disgren,"2-Acetoxy-4-(trifluoromethyl)benzoic Acid","2Acetoxy4(trifluoromethyl)benzo
ic Acid","2-acetyloxy-4-(trifluoromethyl)benzoic acid","2acetyloxy4(trifluoromethyl)benzoic acid","2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid","2(Acetyloxy)4(trifluoromethyl)benzoic acid",UNII-1Z0Y
FI05OO,UNII1Z0YFI05OO,DRISGEN,"Benzoic acid",T0705,Prestw-528}

> <pdid>
PD010761

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9458}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22050

> <plate>
PLATE 001

> <well>
G9

> <supplier_cmpd_name>
Niflumic acid

> <ctcr_id>
3764

> <supplier_cmpd_id>
T0693

> <smiles>
OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{ALDH1A1,KMT2A,MEN1,CYP2C9,KCNT2,TTR,PTGS2,NFKB1,LEF,GMNN,PKM,LMNA,TEAD4,GPR35,HIF1A,CYP3A4,CYP1A2,DHODH,PMP22,RORC,SOX18,UGT1A1,PTGS1,TRPC4,TRPA1,ANO1,CLCNKA,CLCNKB,KCNQ1,CLCN1,PLA2G1B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Secreted protein","Other cytosolic protein","Unclassified protein","Other nuclear protein","Membrane receptor","Transcription factor","Ion channel",Oxidoreductase,Reade
r,"Cytochrome P450",Protease,"Family A G protein-coupled receptor","Nuclear receptor",Transferase,"Voltage-gated ion channel","Other ion channel",Hydrolase,Bromodomain,"Cytochrome P450 family 2","Meta
llo protease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Transient receptor potential channel","Chloride ch
annel","Potassium channels","Cytochrome P450 family 2C","Metallo protease MAE clan","Carboxylic acid receptor","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Nuclear hormone receptor subfami
ly 1 group F","Calcium-activated chloride channel","Voltage-gated potassium channel","Cytochrome P450 2C9","Metallo protease M34 family","Kynurenic acid receptor","Cytochrome P450 3A4","Cytochrome P45
0 1A1","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels","Other protein targets",Receptors,"Cytochrome P450","Voltage-gated ion channels",Transthyretin,"Eicosanoid turnover","2.7.1.40 Pyruvate kinases","G protein-coupled receptors","
1.-.-.- Oxidoreductases","Nuclear hormone receptors","UDP glucuronosyltransferases (UGT)","Other ion channels","Glycerophospholipid turnover","CYP2 family: drug metabolising subset","Potassium channel
s",Cyclooxygenase,"Orphan and other 7TM receptors","CYP3 family","CYP1 family","1F. Retinoic acid-related orphans","Transient Receptor Potential channels","Chloride channels","Phospholipase A<sub>2</s
ub>","Calcium- and sodium-activated potassium channels","Class A Orphans","Calcium activated chloride channel","ClC family","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Immune System",Disease,"Cell Cycle","Gene expression (Transcription)","Cellular responses to external stimuli","Developmental Biology","Transport of small molecules"
,"Muscle contraction","Biological oxidations","Signaling by GPCR","Metabolism of lipids","Cytokine Signaling in Immune system","Infectious disease",Mitotic,"Metabolism of carbohydrates","RNA Polymeras
e II Transcription","Cellular responses to stress","Metabolism of nucleotides","Nervous system development","Diseases of metabolism","Ion channel transport","Cardiac conduction","Phase I - Functionali
zation of compounds","GPCR downstream signalling","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Uptake and actions of bacterial toxins","Mitotic G1 phase and
 G1/S transition","Glucose metabolism","M Phase","Generic Transcription Pathway","GPCR ligand binding","Cellular response to hypoxia","Nucleobase biosynthesis","EGR2 and SOX10-mediated initiation of S
chwann cell myelination","Metabolic disorders of biological oxidation enzymes","Fatty acid metabolism","Axon guidance","Stimuli-sensing channels","Phase 2 - plateau phase","Phospholipid metabolism","E
thanol oxidation","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Biosynthesis of DPA-derived SPMs","Interleukin-1 family signaling","Uptake and function of anthrax tox
ins","G1/S Transition",Glycolysis,"Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX3","Class A/1 (Rhodopsin-like receptors)","Oxygen-dependent proline hydroxylation of Hypoxia-induc
ible Factor Alpha","Biosynthesis of DHA-derived SPMs","Pyrimidine biosynthesis","Defective UGT1A1 causes hyperbilirubinemia","Arachidonic acid metabolism","Netrin-1 signaling","TRP channels","Glycerop
hospholipid biosynthesis",Xenobiotics,"Visual phototransduction","Biosynthesis of DPAn-3 SPMs","Interleukin-1 signaling","Activation of the pre-replicative complex","Mitotic Anaphase","RUNX3 regulates
 YAP1-mediated transcription","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Role of second messengers in net
rin-1 signaling","Acyl chain remodelling of PC","CYP2E1 reactions","The canonical retinoid cycle in rods (twilight vision)","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Nuclear Envelope (NE) Reassemb
ly","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{ANO1,CLCN1,CLCNKA,CLCNKB,KCNQ1,PLA2G1B,PLA2G4A,PTGS1,PTGS2,UGT1A9}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{4394-00-7,4394007,Nifluril,Forenol,Landruma,"Nifluminic acid","Acido niflumico","Acide niflumique","Acide niflumique (INN-French)","Acide niflumique (INNFrench)","Acido niflumico (INN-Spanish)","Acid
o niflumico (INNSpanish)","Acidum niflumicum (INN-Latin)","Acidum niflumicum (INNLatin)","UP 83",2-((3-(trifluoromethyl)phen,2((3(trifluoromethyl)phen,T0693,S3018,1502015,Prestw-255,"Niflumic acid","N
IFLUMIC ACID"}

> <pdid>
PD001431

> <targets>
{GABA Receptor,Chloride Channel}

> <classes>
{Neuronal Signaling,analgesic,antiinflammatory,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{4488}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    0.2951   -8.3214    0.0000 C   0  0
    1.7951   -8.3214    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    4.0452   -7.0225    0.0000 N   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    2.5450   -9.6205    0.0000 C   0  0
    1.7973  -10.9218    0.0000 O   0  0
    2.5495  -12.2205    0.0000 C   0  0
    1.8017  -13.5217    0.0000 C   0  0
    2.5535  -14.8197    0.0000 F   0  0
    0.3017  -13.5243    0.0000 F   0  0
    1.0537  -14.8219    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15  7  2  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22051

> <plate>
PLATE 001

> <well>
G10

> <supplier_cmpd_name>
Lansoprazole

> <ctcr_id>
459

> <supplier_cmpd_id>
T0674

> <smiles>
Cc1c(C[S](=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F

> <pd_targets>
{AMPC,LMNA,GLA,ALDH1A1,FFP,CYP2D6,CYP3A4,CYP2C9,FASN,REP,RAB9A,TSHR,MAPT,CYP2C19,RORC,ALOX15,KDM4E,HIF1A,ALD,NPC1,PHOSPHO1,CYP1A2,CYP2C8,DDAH1,HSD17B10,PMP22,HPGD,GAA,ATP4A,ATP4B,ATP1A1,ATP1A2,ATP1A3,
ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,CHRM1,IDO2,IDO1,ENGASE,ABCB1,SARM1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Other cytosolic protein","Transcription factor","Epigenetic regulator",Transporter,"Unclassified protein",Hydrolase,Oxidoreductase,Transferase,"Cyt
ochrome P450","Family A G protein-coupled receptor","Nuclear receptor",Eraser,Phosphatase,"Primary active transporter","Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A
 GPCR)","Nuclear hormone receptor subfamily 1","Lysine demethylase","Cytochrome P450 family 1","P-type ATPase","Small molecule receptor (family A GPCR)","ATP-binding cassette","Cytochrome P450 family 
2D","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Glycohormone receptor","Nuclear hormone receptor subfamily 1 group F","Jumonji domain-containing","Cytochrome P450 family 1A","Hydrogen pot
assium ATPase","Sodium potassium ATPase","Monoamine receptor","ABCB subfamily","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Nuclear hormone receptor subfam
ily 1 group F member 3","Cytochrome P450 1A1","Cytochrome P450 2C8","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,Transporters,"Cytochrome P450","2.3.1.-  Acyltransferases","Anti-infective targets","G protein-coupled receptors","Nuclear hormone receptors","Eicosanoid tur
nover","Chromatin modifying enzymes","SLC superfamily of solute carriers","L-Arginine turnover","3.2.1.- Glycosidases","1.13.11.- Dioxygenases","ATP-binding cassette transporter family","P-type ATPase
s","CYP2 family: drug metabolising subset","CYP3 family","Viral protein targets","Glycoprotein hormone receptors","1F. Retinoic acid-related orphans",Lipoxygenases,"1.14.11.- Histone demethylases","SL
C65 NPC-type cholesterol transporters","CYP1 family","Dimethylarginine dimethylaminohydrolases","Prostaglandin synthases","Acetylcholine receptors (muscarinic)","ABCB subfamily","P2C P-type ATPases","
Coronavirus (CoV) proteins",H<sup>+</sup>/K<sup>+</sup>-ATPases}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Disease,"Signal Transduction","Neuronal System","Gene expression (Transcription)","Cellular responses to external stimuli","Transport of small molecules","Developmental Biolog
y","Metabolism of proteins",Mitotic,"Metabolism of lipids","Biological oxidations","Infectious disease","Signaling by Rho GTPases","Transmission across Chemical Synapses","RNA Polymerase II Transcript
ion","Cellular responses to stress","Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of nitric oxide: NOS3 activation and regulation","Metabolism of amino acids and derivatives","N
ervous system development","Diseases of metabolism","Signaling by GPCR","Post-translational protein modification","Abacavir transport and metabolism","Ion channel transport","M Phase","Sphingolipid me
tabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","SARS-CoV Infections","Rho GTPase cycle","Leishmania infection
","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Cellular response to hypoxia","Plasma lipoprotein clearance","Phospholipid metabolism","eNOS activa
tion","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Diseases of carbohydrate metabolism","GPCR ligand binding","Tryptophan catabolism","Aspar
agine N-linked glycosylation","Abacavir transmembrane transport","Ion transport by P-type ATPases","Mitotic Metaphase and Anaphase","Glycosphingolipid metabolism","Ethanol oxidation","Cytochrome P450 
- arranged by substrate type","Biosynthesis of DHA-derived SPMs","Regulation of cholesterol biosynthesis by SREBP (SREBF)","SARS-CoV-2 Infection","RHOBTB GTPase Cycle","Leishmania parasite growth and 
survival","Activation of NMDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible F
actor Alpha","LDL clearance","Glycerophospholipid biosynthesis","Glycogen storage diseases","Class A/1 (Rhodopsin-like receptors)","N-glycan trimming in the ER and Calnexin/Calreticulin cycle","Mitoti
c Anaphase",Xenobiotics,"Biosynthesis of maresins","Activation of gene expression by SREBF (SREBP)","SARS-CoV-2 Genome Replication and Transcription","RHOBTB3 ATPase cycle","Anti-inflammatory response
 favouring Leishmania parasite infection","Post NMDA receptor activation events","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Synthesis of PC","Biosynthesis of D
-series resolvins","Glycogen storage disease type II (GAA)","Amine ligand-binding receptors","Nuclear Envelope (NE) Reassembly","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","Replication of t
he SARS-CoV-2 genome","ADORA2B mediated anti-inflammatory cytokines production","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Aromatic amines can
 be N-hydroxylated or N-dealkylated by CYP1A2","Muscarinic acetylcholine receptors","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Toll-like Receptor Cascade
s","Toll Like Receptor 4 (TLR4) Cascade","MyD88-independent TLR4 cascade","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
{ATP4A,ATP4B}

> <broad_moa>
{"ATPase inhibitor"}

> <synonyms>
{lansoprazole,103577-45-3,103577453,Prevacid,Bamalite,Monolitum,Ogastro,Lansoprazol,Agopton,Limpidex,Lanzor,Opiren,"Prevacid SoluTab",Lanzopral,Takepron,Zoton,Lanproton,Lansopep,Lasoprol,Mesactol,Apra
zol,Blason,Ketian,Lancid,Lanston,Lanz,AG-1749,AG1749,Lansoprazolum,SAM001246544,1503926,Prestw-1072,S4099,CPD000058469,LANSOPRAZOLE,Lansoprazole,Dexlansoprazole}

> <pdid>
PD000804

> <targets>
{Others}

> <classes>
{Others,antiulcer}

> <pubchem_cids>
{3883}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
   -0.6870   -2.7320    0.0000 O   0  0
   -0.8141   -2.0807    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -0.8660    2.0000    0.0000 F   0  0
    0.8660    2.5000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  0
 15  5  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  4  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 18 25  1  0
 16 26  1  0
 15 27  1  0
 14 28  1  0
  7 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22052

> <plate>
PLATE 001

> <well>
G11

> <supplier_cmpd_name>
Flumethasone

> <ctcr_id>
7880

> <supplier_cmpd_id>
T1124

> <smiles>
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{W219966,SW219966-1,SW2199661,BRD-K09237689-001-01-0,BRDK09237689001010,S4088,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009967}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 26  0  0  0  0            999 V2000
   12.7865   -5.6329    0.0000 H   0  3
   10.2865   -5.6329    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22053

> <plate>
PLATE 001

> <well>
H2

> <supplier_cmpd_name>
Benfluorex hydrochloride

> <ctcr_id>
5121

> <supplier_cmpd_id>
T0919

> <smiles>
[H+].[Cl-].CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2

> <pd_targets>
{AMPC,CYP3A4,SOAT1,CYP1A2,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450",Transferase,"Cytochrome P450 family 3","Cytochrome P450 family 1","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 1A","Cytochrome P45
0 family 2D","Cytochrome P450 3A4","Cytochrome P450 1A1","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP1 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Biological oxidations","Biosynthesis of specialized proresolving mediators (
SPMs)","Plasma lipoprotein clearance","Phase I - Functionalization of compounds","Biosynthesis of DHA-derived SPMs","LDL clearance","Cytochrome P450 - arranged by substrate type","Biosynthesis of mare
sins",Xenobiotics,"Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"gluconeogenesis inhibitor"}

> <synonyms>
{"Benfluorex hydrochloride",23642-66-2,23642662,"Benfluorex HCl","Benfluorex (hydrochloride)","JP-992 (hydrochloride)","JP992 (hydrochloride)",Lipophoral,Mediaxal,Balans,NCGC00094832-01,NCGC0009483201
,"JP 992",DSSTox_CID_25854,DSSToxCID25854,DSSTox-CID-25854,"DSSTox CID 25854",DSSTox_RID_81175,DSSToxRID81175,DSSTox-RID-81175,"DSSTox RID 81175",DSSTox_GSID_45854,DSSToxGSID45854,DSSTox-GSID-45854,"D
SSTox GSID 45854",SR-01000838831,SR01000838831,T0919,1500669,Prestw-367,"BENFLUOREX HYDROCHLORIDE"}

> <pdid>
PD009068

> <targets>
{Others}

> <classes>
{antihyperlipoproteinemic,Others}

> <pubchem_cids>
{44725508,198015,45489828}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 F   0  0
    2.5951   -3.0039    0.0000 S   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5923   -4.5039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22054

> <plate>
PLATE 001

> <well>
H3

> <supplier_cmpd_name>
PMSF

> <ctcr_id>
1119

> <supplier_cmpd_id>
T0789

> <smiles>
F[S](=O)(=O)Cc1ccccc1

> <pd_targets>
{FAAH,PRSS1,PRSS2,PRSS3,ELANE,PRTN3}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","Peptidases and proteinases","<i>N</i>-Acylethanolamine turnover","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Innate Immune System","Cytokine Signaling in Immune system","Fatty acid metabolism","Complement cascade","Signaling by Interleukins","Arachidonic ac
id metabolism","Regulation of Complement cascade","Other interleukin signaling"}

> <broad_targets>
{}

> <broad_moa>
{"serine protease inhibitor"}

> <synonyms>
{PMSF,"Phenylmethylsulfonyl fluoride","phenylmethanesulfonyl fluoride",329-98-6,329986,"Benzylsulfonyl fluoride","Benzenemethanesulfonyl fluoride","alpha-TOLUENESULFONYL FLUORIDE","alphaTOLUENESULFONY
L FLUORIDE",Phenylmethylsulfonylfluoride,"Benzylsulphonyl fluoride",alpha-Toluenesulphon,alphaToluenesulphon,T0789,S3025}

> <pdid>
PD010502

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{4784}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    7.6048    5.6130    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9985    0.0000 N   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 N   0  0
   -2.6016    7.4994    0.0000 C   0  0
   -1.3011    8.2485    0.0000 C   0  0
   -1.2986    9.7493    0.0000 C   0  0
    0.0020   10.4984    0.0000 C   0  0
    0.0067   11.9984    0.0000 C   0  0
    1.3080   12.7444    0.0000 C   0  0
    2.6048   11.9904    0.0000 C   0  0
    2.6001   10.4904    0.0000 C   0  0
    1.2988    9.7444    0.0000 C   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    5.1048    5.6130    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13 23  1  0
 23 24  1  0
 24 10  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22055

> <plate>
PLATE 001

> <well>
H4

> <supplier_cmpd_name>
Flunarizine dihydrochloride

> <ctcr_id>
11074

> <supplier_cmpd_id>
T0806

> <smiles>
Cl.Fc1ccc(cc1)C(N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1.Cl

> <pd_targets>
{PMP22,OPRK1,LMNA,NPSR1,KMT2A,MEN1,GMNN,OPRM1,BLM,OPRD1,NFO,CACNA1H,CYP2J2,SCN1A,SCN2A,SCN3A,DRD2,CACNA1I,SKA,CYP2D6,ADRA1A,ADRA1B,CACNA1G,CNR1,KCNK2,MAPT,ADORA3,ADRA2A,ADRA2C,DRD3,SLC6A3,HTR1A,HTR2A,
HRH1,CHRM1,HTR2B,SLC6A2,CHRM4,CACNA1B,CACNA2D1,CACNB1,ADRA1D,ADRA2B,SLC6A4,CHRM3,CHRM5,SIGMAR1,HTR2C,KCNH2,CALM1}

> <pathway_gtopdb>
{"Unclassified protein","Membrane receptor","Other nuclear protein","Epigenetic regulator",Enzyme,"Ion channel","Other cytosolic protein",Transporter,"Family A G protein-coupled receptor",Reader,Hydro
lase,"Voltage-gated ion channel",Kinase,"Cytochrome P450","Electrochemical transporter","Peptide receptor (family A GPCR)",Bromodomain,"Voltage-gated calcium channel","Voltage-gated sodium channel","S
mall molecule receptor (family A GPCR)","Cytochrome P450 family 2","Potassium channels","SLC superfamily of solute carriers","Short peptide receptor (family A GPCR)","Monoamine receptor","Cytochrome P
450 family 2D","Lipid-like ligand receptor (family A GPCR)","Two-pore domain potassium channel","Nucleotide-like receptor (family A GPCR)","SLC06 neurotransmitter transporter family","Voltage-gated po
tassium channel","Opioid receptor","Neuropeptide receptor","Dopamine receptor","Cytochrome P450 2D6","Adrenergic receptor","Cannabinoid receptor","Adenosine receptor","Serotonin receptor","Histamine r
eceptor","Acetylcholine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,Transporters,"Other protein targets","G protein-coupled receptors","Voltage-gated ion channels","Cytochrome P450","SLC superfamily of solute carriers","Sigma receptor
s","Opioid receptors","Neuropeptide S receptor","Voltage-gated calcium channels","CYP2 family: drug metabolising subset","Dopamine receptors",Adrenoceptors,"Voltage-gated sodium channels","Cannabinoid
 receptors","Potassium channels","Adenosine receptors","SLC6 neurotransmitter transporter family","5-Hydroxytryptamine receptors","Histamine receptors","Acetylcholine receptors (muscarinic)","Two P do
main potassium channels","Monoamine transporter subfamily","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Developmental Biology","Gene expression (Transcription)","Cell Cycle",Disease,"Signal Transduction","DNA Repair",Metabolism,"Neuronal System","Muscle contraction","Nervous system development","RNA P
olymerase II Transcription",Mitotic,"Infectious disease","Signaling by GPCR","DNA Double-Strand Break Repair","Biological oxidations","Potassium Channels","Transmission across Chemical Synapses","Diso
rders of transmembrane transporters","Cardiac conduction","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Generic Transcription Pathway","M Phase","Leishmania infection","Mitotic G1 
phase and G1/S transition","GPCR downstream signalling","Homology Directed Repair","GPCR ligand binding","Axon guidance","Phase I - Functionalization of compounds","Tandem pore domain potassium channe
ls","Neurotransmitter receptors and postsynaptic signal transmission","SLC transporter disorders","Neurotransmitter clearance","SARS-CoV Infections","Presynaptic depolarization and calcium channel ope
ning","Phase 3 - rapid repolarisation","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","G1/S Transition","G alpha (i) signalling events
","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Cytochrome P450 - arranged by substrate 
type","L1CAM interactions","TWIK related potassium channel (TREK)","Activation of NMDA receptors and postsynaptic events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective S
LC6A2 causes orthostatic intolerance (OI)","Serotonin clearance from the synaptic cleft","Potential therapeutics for SARS","MECP2 regulates neuronal receptors and channels","Mitotic Anaphase","Anti-in
flammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Opioid Signalling","HDR through Homologous Recombination (HRR)","Peptide ligand-binding recept
ors","NCAM1 interactions","Fatty acids","Amine ligand-binding receptors",Xenobiotics,"Interaction between L1 and Ankyrins","Post NMDA receptor activation events","Nucleotide-like (purinergic) receptor
s","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","Homologous DNA Pairing and Strand Exchange","Dopamine receptors","CYP2E1 reactio
ns",Adrenoceptors,"Activation of AMPK downstream of NMDARs","Adenosine P1 receptors","Serotonin receptors","Histamine receptors","Muscarinic acetylcholine receptors","CREB1 phosphorylation through NMD
A receptor-mediated activation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation upon Ca2+ influx th
rough NMDA receptor"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I,CALM1,HRH1}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"flunarizine hydrochloride",30484-77-6,30484776,"30484 77 6","Flunarizine 2HCl","Flunarizine HCl",Sibelium,"1-(Bis(4-fluorophenyl)methyl)-4-cinnamylpiperazine dihydrochloride","1(Bis(4fluorophenyl)me
thyl)4cinnamylpiperazine dihydrochloride","1 (Bis(4 fluorophenyl)methyl) 4 cinnamylpiperazine dihydrochloride","Flunarizine (dihydrochloride)",UNII-C111,UNIIC111,"UNII C111",T0806,"Flunarizine dihydro
chloride"}

> <pdid>
PD009365

> <targets>
{"Calcium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{5282407}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    2.2090   -0.3353    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990    1.7500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.7321    2.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0  1  0  0  0
    2.3308   -3.9672    0.0000 O   0  0
    2.4266   -1.7302    0.0000 C   0  0  1  0  0  0
    2.7095   -0.7710    0.0000 O   0  0
    3.4182   -2.8395    0.0000 C   0  0
    4.8815   -2.5100    0.0000 O   0  0
    2.9720   -4.2725    0.0000 C   0  0
    3.9887   -5.3754    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17  6  1  0
 17 11  1  0
 17 18  1  1
  8 19  1  0
 19  2  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22056

> <plate>
PLATE 001

> <well>
H5

> <supplier_cmpd_name>
Triamcinolone

> <ctcr_id>
5578

> <supplier_cmpd_id>
T0798

> <smiles>
C[C@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@]34C)C1C[C@@H](O)[C@]2(O)C(=O)CO

> <pd_targets>
{BLM,CYP3A4,LMNA,HIF1A,NFKB1,TGR,CYP2J2,NR3C1,HSD17B10,PMP22,ABCC1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Transcription factor","Other cytosolic protein","Unclassified protein",Transporter,"Cytochrome P450","Nuclear receptor",Oxidoreductase,"Primary active transporter","Cy
tochrome P450 family 3","Nuclear hormone receptor subfamily 3","ATP-binding cassette","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 3 group C","ABCC subfamily","Cytochrome P450 3A4",
"Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Cytochrome P450","Nuclear hormone receptors","ATP-binding cassette transporter family","CYP3 family","CYP2 family: drug metabolising subset","Steroid hormone receptors
","ABCC subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"DNA Repair",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","Developmental Biology","DNA Double-Strand Break Repair","Metabolism of
 lipids",Mitotic,"Cellular responses to stress","Cytokine Signaling in Immune system","Biological oxidations","RNA Polymerase II Transcription","Metabolism of amino acids and derivatives","Nervous sys
tem development","Homology Directed Repair","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Cellular response to hypoxia","Signaling by Interleukins","Phase I - Functionalizatio
n of compounds","Generic Transcription Pathway","Branched-chain amino acid catabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Fatty acid metabolism","HDR through Homologous 
Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","In
terleukin-1 family signaling","Cytochrome P450 - arranged by substrate type","FOXO-mediated transcription","Arachidonic acid metabolism","HDR through Homologous Recombination (HRR)","Biosynthesis of m
aresins","Mitotic Anaphase","Interleukin-1 signaling","Fatty acids","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of Leukotrienes (LT) and Eoxins (EX)","H
omologous DNA Pairing and Strand Exchange","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Presynaptic phase of homologous DNA pair
ing and strand exchange","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxy-1,4-pregnadiene-3,20-dione","9alphaFluoro11beta,16alpha,17,21tetrahydroxy1,4pregnadiene3,20dione",Spectrum_000302,Spectrum000302,Spectrum-000302,"Spec
trum 000302",Spectrum2_000949,Spectrum2000949,Spectrum2-000949,"Spectrum2 000949",Spectrum3_001367,Spectrum3001367,Spectrum3-001367,"Spectrum3 001367",Spectrum4_000363,Spectrum4000363,Spectrum4-000363
,"Spectrum4 000363",Spectrum5_001192,Spectrum5001192,Spectrum5-001192,"Spectrum5 001192",BSPBio_002894,BSPBio002894,BSPBio-002894,"BSPBio 002894",KBioGR_000825,KBioGR000825,KBioGR-000825,"KBioGR 00082
5",KBioSS_000782,KBioSS000782,KBioSS-000782,"KBioSS 000782",DivK1c_000340,DivK1c000340,DivK1c-000340,"DivK1c 000340",SPECTRUM1500586,SPBio_00,SPBio00,SPBio-00,"SPBio 00",1500586,TRIAMCINOLONE}

> <pdid>
PD002110

> <targets>
{}

> <classes>
{glucocorticoid}

> <pubchem_cids>
{5702125}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.5981    3.0050    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22057

> <plate>
PLATE 001

> <well>
H6

> <supplier_cmpd_name>
Diflunisal

> <ctcr_id>
4014

> <supplier_cmpd_id>
T0808

> <smiles>
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F

> <pd_targets>
{DHFR,LMNA,KDM4E,ALDH1A1,CA2,HSD17B10,KMT2A,MEN1,SLC12A5,TTR,CA1,ALB,HIF1A,ALD,HPGD,PTGS2,RORC,SLC22A6,PTGS1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Epigenetic regulator",Transporter,"Secreted protein","Transcription factor",Oxidoreductase,Eraser,Lyase,Reader,"Electrochemical transporter","Nuclear receptor","Lysine
 demethylase",Bromodomain,"SLC superfamily of solute carriers","Nuclear hormone receptor subfamily 1","Jumonji domain-containing","SLC12 family of cation-coupled chloride transporters","Nuclear hormon
e receptor subfamily 1 group F","SLC22 family of organic cation and anion transporters","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets",Receptors,"1.-.-.- Oxidoreductases","Chromatin modifying enzymes","Carbonic anhydrases","SLC superfamily of solute carriers",Transthyretin,"Eicosanoid tur
nover","Nuclear hormone receptors","1.14.11.- Histone demethylases","SLC12 family of cation-coupled chloride transporters","Prostaglandin synthases",Cyclooxygenase,"1F. Retinoic acid-related orphans",
"SLC22 family of organic cation and anion transporters","Organic anion transporters (OATs)"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,"Transport of small molecules","Signal Transduction","Immune System","Cellular responses to external stimuli","Gene expression (Transcription)",Mitotic,"Biological oxidations"
,"O2/CO2 exchange in erythrocytes","Metabolism of amino acids and derivatives","SLC-mediated transmembrane transport","Signaling by GPCR","Cytokine Signaling in Immune system","Metabolism of lipids","
Cellular responses to stress","RNA Polymerase II Transcription","Mitotic G1 phase and G1/S transition","M Phase","Phase I - Functionalization of compounds","Erythrocytes take up carbon dioxide and rel
ease oxygen","Branched-chain amino acid catabolism","Transport of inorganic cations/anions and amino acids/oligopeptides","GPCR downstream signalling","Signaling by Interleukins","Metabolism of steroi
ds","Cellular response to hypoxia","Biosynthesis of specialized proresolving mediators (SPMs)","Generic Transcription Pathway","Transport of bile salts and organic acids","metal ions and amine compoun
ds","Fatty acid metabolism","G1/S Transition","Mitotic Metaphase and Anaphase","Ethanol oxidation","Cation-coupled Chloride cotransporters","G alpha (i) signalling events","Interleukin-12 family signa
ling","Bile acid and bile salt metabolism","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPA-derived SPMs","Transcripti
onal regulation by RUNX3","Organic cation/anion/zwitterion transport","Arachidonic acid metabolism","G1/S-Specific Transcription","Mitotic Anaphase","Visual phototransduction","Interleukin-12 signalin
g","Recycling of bile acids and salts","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3 SPMs","RUNX3 Regulates Immune Response and Cell Migration","Organic anion transport","Synthesis of P
rostaglandins (PG) and Thromboxanes (TX)","Nuclear Envelope (NE) Reassembly","The canonical retinoid cycle in rods (twilight vision)","Gene and protein expression by JAK-STAT signaling after Interleuk
in-12 stimulation","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{PTGS1,PTGS2}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{22494-42-4,22494424,Dolobid,Dolobis,Fluniget,Flovacil,Fluodonil,Adomal,Flustar,"5-(2,4-Difluorophenyl)salicylic acid","5(2,4Difluorophenyl)salicylic acid",MK-647,MK647,"5-(2,4-difluorophenyl)-2-hydro
xybenzoic acid","5(2,4difluorophenyl)2hydroxybenzoic acid",Diflusinal,"MK 647","2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid","2(Hydroxy)5(2,4difluorophenyl)benzoic acid",T0808,SAM002554896,1500245,
Prestw-39,Diflunisal,CPD000058723,DIFLUNISAL}

> <pdid>
PD002374

> <targets>
{}

> <classes>
{analgesic,antiinflammatory}

> <pubchem_cids>
{3059}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.9438   -6.2113    0.0000 C   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6572   -5.8951    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2212   -2.3711    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -0.3667   -4.3062    0.0000 O   0  0
    0.3660   -4.4677    0.0000 C   0  0
    1.2564   -4.9229    0.0000 O   0  0
   -1.0967   -4.8038    0.0000 C   0  0
   -1.5376   -6.2375    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  0
 17 19  1  0
 19  8  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  0
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22058

> <plate>
PLATE 001

> <well>
H7

> <supplier_cmpd_name>
Triamcinolone acetonide

> <ctcr_id>
25

> <supplier_cmpd_id>
T0820

> <smiles>
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO

> <pd_targets>
{RORC,HIF1A,PGR,NR3C1,LMNA,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 
group F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfam
ily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cellular responses to external stimuli","Cell Cycle","RNA Polymerase II Transcription","Cellular responses to stress",Mitotic,"Generic Transcription Pathway","Cellu
lar response to hypoxia","M Phase","Transcriptional regulation by RUNX3","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated transcription","Mitotic Metaphase and
 Anaphase","RUNX3 Regulates Immune Response and Cell Migration","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","
Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,SERPINA6}

> <broad_moa>
{"glucocorticoid receptor agonist",immunosuppressant}

> <synonyms>
{Kenalog,Extracort,Acetospan,Kenalone,Nasacort,Vetalog,Kenacort-A,KenacortA,"Kenacort A","Triamonide 40","Triamsinolone acetonide","Triamcinolone Acetonide-D6","Triamcinolone AcetonideD6","Triamcinolo
ne Acetonide D6",TAC-3,TAC3,"TAC 3",MLS002638825,Ftorocort,Volonimat,"Ledercort cream","Panolog ointment","Mytrex (Salt/Mix",T0820,S1628,"Triamcinolone acetonide","Triamcinolone Acetonide"}

> <pdid>
PD002109

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{633097}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.1992   -2.9856    0.0000 C   0  0
   -6.5013   -3.7302    0.0000 F   0  0
   -5.1935   -1.4856    0.0000 F   0  0
   -6.4953   -2.2305    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22059

> <plate>
PLATE 001

> <well>
H8

> <supplier_cmpd_name>
Flufenamic acid

> <ctcr_id>
2871

> <supplier_cmpd_id>
T0858

> <smiles>
OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F

> <pd_targets>
{AKR1B10,PTGS2,PTGS1,TRPM4,LMNA,HIF1A,KMT2A,MEN1,AKR1C3,AKR1C2,AKR1C1,AKR1B1,RORC,FTL,HPGD,MPO,AR,TTR,TSHR,CYP1A2,MAPT,FABP2,CYP2C9,ALD,TRPM2,KCNT2,NAPRT,TRPA1,KCNK2,TEAD4,TRPC6,PKD2L1,GJA3,GJC2,GJA8,
GJA9,GJA10,PANX1,PANX2,PANX3,ANO1,GJE1,GJB7,GJB2,GJB6,GJC3,TRPC5,GJB4,GJB3,GJB5,GJD3,GJB1,GJD2,GJA4,GJA5,GJD4,GJA1,GJC1,TRPM5,PPARA,PPARG}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Other nuclear protein","Transcription factor","Epigenetic regulator","Unclassified protein","Secreted protein","Membrane receptor","Other cytosolic protein","Auxiliary transport
 protein",Oxidoreductase,"Voltage-gated ion channel",Reader,"Nuclear receptor","Family A G protein-coupled receptor","Cytochrome P450","Fatty acid binding protein family",Ligase,"Other ion channel","T
ransient receptor potential channel",Bromodomain,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Peptide receptor (family A GPCR)","Cytochrome P450 family 1","Cytochrome
 P450 family 2","Potassium channels","Chloride channel","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 3 group C","Glycohormone receptor","Cytochrome P450 family 1A
","Cytochrome P450 family 2C","Two-pore domain potassium channel","Calcium-activated chloride channel","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group F memb
er 3","Nuclear hormone receptor subfamily 3 group C member 4","Cytochrome P450 1A1","Cytochrome P450 2C9","Nuclear hormone receptor subfamily 1 group C member 1","Nuclear hormone receptor subfamily 1 
group C member 3"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Eicosanoid turnover","Voltage-gated ion channels","1.-.-.- Oxidoreductases","Nuclear hormone receptors",Transthyretin,"G protein-coupled rece
ptors","Cytochrome P450","Fatty acid-binding proteins","Other ion channels",Cyclooxygenase,"Transient Receptor Potential channels","Prostaglandin synthases","1F. Retinoic acid-related orphans","Steroi
d hormone receptors","Glycoprotein hormone receptors","CYP1 family","CYP2 family: drug metabolising subset","Potassium channels","Connexins and Pannexins","Chloride channels","1C. Peroxisome prolifera
tor-activated receptors","3C. 3-Ketosteroid receptors","Calcium- and sodium-activated potassium channels","Two P domain potassium channels","Calcium activated chloride channel"}

> <pathway_reactome>
{Metabolism,"Transport of small molecules","Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Vesicle-mediated transport","Immune System","Signal Transduction",Di
sease,"Neuronal System","Developmental Biology","Metabolism of vitamins and cofactors","Metabolism of lipids","Ion channel transport",Mitotic,"Cellular responses to stress","RNA Polymerase II Transcri
ption","Membrane Trafficking","Innate Immune System","Signaling by GPCR","Infectious disease","Biological oxidations","Transmission across Chemical Synapses","Potassium Channels","Nervous system devel
opment","Transmission across Electrical Synapses","Metabolism of fat-soluble vitamins","Biosynthesis of specialized proresolving mediators (SPMs)","Fatty acid metabolism","Stimuli-sensing channels","M
 Phase","Cellular response to hypoxia","Metabolism of steroids","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","ROS and RNS production in phagocytes","GPCR downstream signalling
","Leishmania infection","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Triglyceride metabolism","Metabolism of water-soluble vitamins an
d cofactors","Tandem pore domain potassium channels","Axon guidance","Gap junction trafficking and regulation","Nucleotide-binding domain","leucine rich repeat containing receptor (NLR) signaling path
ways","Electric Transmission Across Gap Junctions","Retinoid metabolism and transport","Biosynthesis of DPA-derived SPMs","Arachidonic acid metabolism","TRP channels","Mitotic Metaphase and Anaphase",
"Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Bile acid and bile salt metabolism","Metabolism of steroid hormones","Transcriptional regulation by RUNX3","Golgi Associated
 Vesicle Biogenesis","Biosynthesis of DHA-derived SPMs","Events associated with phagocytolytic activity of PMN cells","Transcriptional regulation by RUNX2","G alpha (i) signalling events","Leishmania 
parasite growth and survival","Cytochrome P450 - arranged by substrate type","Activation of NMDA receptors and postsynaptic events","Triglyceride catabolism","Nicotinate metabolism","TWIK related pota
ssium channel (TREK)","Netrin-1 signaling","Gap junction trafficking",Inflammasomes,"Regulation of cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by MECP2","Biosynthesis of DPA
n-3 SPMs","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Mitotic Anaphase","Synthesis of bile acids and bile salts","Pregnenolone biosynthesis","RUNX3 Regulates Immune Response and Cell Mig
ration","Biosynthesis of D-series resolvins","RUNX2 regulates bone development","Visual phototransduction","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Post NMDA r
eceptor activation events","Nicotinamide salvaging","RUNX3 regulates YAP1-mediated transcription","Role of second messengers in netrin-1 signaling","Gap junction assembly","The NLRP3 inflammasome","Ac
tivation of gene expression by SREBF (SREBP)","MECP2 regulates transcription factors","Nuclear Envelope (NE) Reassembly","Synthesis of bile acids and bile salts via 24-hydroxycholesterol","RUNX2 regul
ates osteoblast differentiation","The canonical retinoid cycle in rods (twilight vision)","ADORA2B mediated anti-inflammatory cytokines production","Aromatic amines can be N-hydroxylated or N-dealkyla
ted by CYP1A2","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Oligomerization of connexins into connexons","Transport of connexons to the plasma membrane","Initiation of Nuclear Envelop
e (NE) Reformation","Microtubule-dependent trafficking of connexons from Golgi to the plasma membrane"}

> <broad_targets>
{AKR1C3,ANO1,AR,GJA1,GJA10,GJA3,GJA4,GJA5,GJA8,GJA9,GJB1,GJB2,GJB3,GJB4,GJB5,GJB6,GJB7,GJC1,GJC2,GJC3,GJD2,GJD3,GJD4,GJE1,PANX1,PANX2,PANX3,PKD2L1,PTGS1,PTGS2,TRPC5,TRPM2,TRPM5}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{"flufenamic acid",530-78-9,530789,Arlef,"Fluphenamic acid",Nichisedan,Achless,"N-(3-Trifluoromethylphenyl)anthranilic acid","N(3Trifluoromethylphenyl)anthranilic acid",Flufacid,Fullsafe,Lanceat,Paraf
lu,Plostene,Tecramine,Parlef,Parlif,Surika,Flufenaminsaeure,T0858,1501015,Prestw-203,"Flufenamic acid","FLUFENAMIC ACID"}

> <pdid>
PD001503

> <targets>
{AMPK,Calcium Channel,Chloride Channel,COX,Parasite,Potassium Channel}

> <classes>
{analgesic,antiinflammatory,Anti-infection,Epigenetics,Immunology/Inflammation,Membrane Transporter/Ion Channel,Neuronal Signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{3371}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 28  0  0  0  0            999 V2000
   11.4972    0.3758    0.0000 H   0  3
    8.9972    0.3758    0.0000 Cl  0  5
    2.6030   -2.9977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8978   -0.7496    0.0000 C   0  0
   -5.1973   -1.4988    0.0000 F   0  0
   -3.8974    0.7504    0.0000 F   0  0
   -5.1965    0.0010    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22060

> <plate>
PLATE 001

> <well>
H9

> <supplier_cmpd_name>
Mefloquine hydrochloride

> <ctcr_id>
4541

> <supplier_cmpd_id>
T0860

> <smiles>
[H+].[Cl-].OC(C1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F

> <pd_targets>
{KCNH2,TSHR,PFMRK,REP,KDM4E,TP53,CYP2D6,LMNA,CYP1A2,ADORA1,ADORA2A,HTT,FFP,CYP3A4,GLRA1,CYP2C19,AMPC}

> <pathway_gtopdb>
{"Ion channel","Membrane receptor",Enzyme,"Epigenetic regulator","Transcription factor","Other nuclear protein","Unclassified protein","Voltage-gated ion channel","Family A G protein-coupled receptor"
,Kinase,Transferase,Eraser,"Cytochrome P450","Ligand-gated ion channel",Hydrolase,"Potassium channels","Peptide receptor (family A GPCR)","Protein Kinase","Lysine demethylase","Cytochrome P450 family 
2","Cytochrome P450 family 1","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Glycine receptor","Voltage-gated potassium channel","Glycohormone receptor","CMGC protein kinase gro
up","Jumonji domain-containing","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Nucleotide-like receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2C","CMGC protein
 kinase CDK family","Cytochrome P450 2D6","Cytochrome P450 1A1","Adenosine receptor","Cytochrome P450 3A4","Cytochrome P450 2C19"}

> <pathway_chembl>
{"Ion channels",Receptors,"Other protein targets",Enzymes,"Voltage-gated ion channels","G protein-coupled receptors","Anti-infective targets","Chromatin modifying enzymes","Cytochrome P450","Ligand-ga
ted ion channels","Potassium channels","Glycoprotein hormone receptors","Viral protein targets","1.14.11.- Histone demethylases","CYP2 family: drug metabolising subset","CYP1 family","Adenosine recept
ors","CYP3 family","Glycine receptors","Voltage-gated potassium channels","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Cell Cycle",Metabolism,"Signal Transduction","Gene expression (Transcription)","Neuronal System","Cardiac conduction","Infectious disease","Cell Cycle Checkpoints","Biol
ogical oxidations",Mitotic,"Signaling by GPCR","RNA Polymerase II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","Phase 3 - rapid repolarisation","Leishmania infection",
"SARS-CoV Infections","G1/S DNA Damage Checkpoints","Phase I - Functionalization of compounds","M Phase","GPCR ligand binding","Generic Transcription Pathway","Biosynthesis of specialized proresolving
 mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Leishmania parasite growth and survival","SARS-CoV-2 Infection","p53-Dependent G1/S DNA damage checkpoint","Cytoch
rome P450 - arranged by substrate type","Mitotic Metaphase and Anaphase","SARS-CoV-1 Infection","Class A/1 (Rhodopsin-like receptors)","Transcriptional Regulation by MECP2","Biosynthesis of DHA-derive
d SPMs","Anti-inflammatory response favouring Leishmania parasite infection","SARS-CoV-2 Genome Replication and Transcription","p53-Dependent G1 DNA Damage Response",Xenobiotics,"Mitotic Anaphase","SA
RS-CoV-1 Genome Replication and Transcription","Nucleotide-like (purinergic) receptors","Regulation of MECP2 expression and activity","Biosynthesis of maresins","ADORA2B mediated anti-inflammatory cyt
okines production","Replication of the SARS-CoV-2 genome","Stabilization of p53","CYP2E1 reactions","Nuclear Envelope (NE) Reassembly","Replication of the SARS-CoV-1 genome","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Adenosine P1 receptors","Biosynthesis of maresin-like SPMs","Autodegradation of the E3 ubiquitin ligase COP1","Initiation of Nuclear Envelope (NE) Reformation
"}

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist","hemoglobin antagonist"}

> <synonyms>
{RESTW12,"Mefloquine hydrochloride",51773-92-3,51773923,"51773-92-3 (HCl)","51773923 (HCl)","Mephaquin; Racemic mefloquine; Ro 21-5998; WR 142490","Mephaquin; Racemic mefloquine; Ro 215998; WR 142490"
,"Ro 21-5998/001","Ro 215998/001",TCMDC-124288,TCMDC124288,SR-05000001820,SR05000001820,Prestwick_538,Prestwick538,Prestwick-538,"Prestwick 538",Mefloquinehydrochloride,SCHEMBL41095,MLS002154206,CHEMB
L535650,HMS1568I14,1503070,Prestw-126,MEFLOQUINE}

> <pdid>
PD010082

> <targets>
{}

> <classes>
{antimalarial}

> <pubchem_cids>
{44326656,441362,57516060}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -8.2698   -5.9105    0.0000 C   0  0
   -7.1846   -4.8749    0.0000 C   0  0
   -7.5387   -3.4173    0.0000 C   0  0
   -8.9781   -2.9952    0.0000 C   0  0
   -9.3323   -1.5376    0.0000 F   0  0
  -10.0634   -4.0307    0.0000 C   0  0
   -9.7092   -5.4883    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
  8 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22061

> <plate>
PLATE 001

> <well>
H10

> <supplier_cmpd_name>
Pimozide

> <ctcr_id>
5225

> <supplier_cmpd_id>
T2546

> <smiles>
Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5

> <pd_targets>
{PMP22,LMNA,HTT,MAPT,CYP2C19,HIF1A,IMPA1,APEX1,THPO,CYP2D6,CYP1A2,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,DRD2,DRD3,CACNA1C,HRH4,HTR2A,ADRA1A,HTR6,HTR7,KCNH2,OPRM1,OPRK1,DRD1,DRD
4,DRD5,NFKB1,CACNA1H,CYP3A4,FTL,RORC,ALDH1A1,MAPK1,CHRM1,TP53,HTR1A,HTR1D,CHRM3,OPRD1,WDR48,FFP,KMT2A,MEN1,BLM,NPSR1,HTR2C,CACNA1G,CACNA1I,HRH1,ALOX15,LEF,SIGMAR1,KCNK2,ABCB1,KDM4E,AMPC,GMNN,USP1,ADRA
2A,ADRA2C,NFO,ADRA2B,KCNJ6,KCNA10,CACNA1D,CACNA1F,CACNA1S,HTR3A,CHRM2,ABCB1A,MTOR,SLC22A2,GLRA1,CALM1}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein","Other cytosolic protein",Enzyme,"Transcription factor","Ion channel","Membrane receptor","Epigenetic regulator",Transporter,"Cytochrome P450",Hydrolase
,"Voltage-gated ion channel","Family A G protein-coupled receptor","Nuclear receptor",Oxidoreductase,Kinase,Transferase,Reader,Protease,"Primary active transporter",Eraser,"Ligand-gated ion channel","
Electrochemical transporter","Cytochrome P450 family 2","Cytochrome P450 family 1","Voltage-gated sodium channel","Small molecule receptor (family A GPCR)","Voltage-gated calcium channel","Potassium c
hannels","Peptide receptor (family A GPCR)","Cytochrome P450 family 3","Nuclear hormone receptor subfamily 1","Protein Kinase",Bromodomain,"Metallo protease","ATP-binding cassette","Lysine demethylase
","Cysteine protease","5HT3 receptor","SLC superfamily of solute carriers","Glycine receptor","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Cytochrome P450 family 1A","Monoamine receptor","
Voltage-gated potassium channel","Short peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Metallo protease MAE c
lan","Two-pore domain potassium channel","ABCB subfamily","Jumonji domain-containing","Cysteine protease CA clan","Inwardly rectifying potassium channel","Atypical protein kinase group","SLC22 family 
of organic cation and anion transporters","Cytochrome P450 2C19","Cytochrome P450 2D6","Cytochrome P450 1A1","Dopamine receptor","Histamine receptor","Serotonin receptor","Adrenergic receptor","Opioid
 receptor","Cytochrome P450 3A4","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Acetylcholine receptor","Neuropeptide receptor","Metallo protease M34 family
","Cysteine protease C19 family","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Other protein targets",Transporters,"Cytochrome P450","Inositol phosphate turnover","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone recep
tors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Sigma receptors","ATP-binding cassette transporter family","Chromatin modifying enzymes","Peptidases and proteinases","Ligand-gated ion channels","S
LC superfamily of solute carriers","CYP2 family: drug metabolising subset","Inositol monophosphatase","CYP1 family","Dopamine receptors","Voltage-gated calcium channels","Histamine receptors","5-Hydro
xytryptamine receptors",Adrenoceptors,"Potassium channels","Opioid receptors","CYP3 family","1F. Retinoic acid-related orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors
 (muscarinic)","Neuropeptide S receptor",Lipoxygenases,"ABCB subfamily","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","5-HT<sub>3</sub> receptors","Voltage-gated sodium channels",Atyp
ical,"SLC22 family of organic cation and anion transporters","Glycine receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","Two P domain potassium channels",
"C19: Ubiquitin-specific protease","Inwardly rectifying potassium channels","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Organic cation transporters (OCT)","ERK subfamily","FRAP su
bfamily"}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Gene expression (Transcription)","Neuronal System",Metabolism,"Cellular responses to external stimuli","DNA Repair",Hemostasis,"Signal Transduction",Disease,"Mus
cle contraction","Immune System","Vesicle-mediated transport","Transport of small molecules","Nervous system development",Mitotic,"RNA Polymerase II Transcription","Transmission across Chemical Synaps
es","Biological oxidations","Cellular responses to stress","Inositol phosphate metabolism","Base Excision Repair","Platelet activation","signaling and aggregation","Signaling by GPCR","Infectious dise
ase","Cardiac conduction","Cytokine Signaling in Immune system","Metabolism of lipids","Membrane Trafficking","Innate Immune System","Cell Cycle Checkpoints","Diseases of signal transduction by growth
 factor receptors and second messengers","DNA Double-Strand Break Repair","Potassium Channels","Abacavir transport and metabolism","DNA Damage Bypass","SLC-mediated transmembrane transport","EGR2 and 
SOX10-mediated initiation of Schwann cell myelination","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compo
unds","Cellular response to hypoxia","Synthesis of IP2",IP,"and Ins in the cytosol","Resolution of Abasic Sites (AP sites)","Platelet Aggregation (Plug Formation)","GPCR ligand binding","Axon guidance
","Leishmania infection","Phase 3 - rapid repolarisation","GPCR downstream signalling","Signaling by Interleukins","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesi
cle Budding","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Signaling by PDGFR in disease","Homology Directed Repair","Uptake and actions of bacterial toxins","SARS-CoV Infections","Tand
em pore domain potassium channels","Abacavir transmembrane transport","Mitotic G1 phase and G1/S transition","Recognition of DNA damage by PCNA-containing replication complex","Voltage gated Potassium
 channels","Transport of bile salts and organic acids","metal ions and amine compounds","Mitotic Metaphase and Anaphase","Transcriptional Regulation by MECP2","Activation of NMDA receptors and postsyn
aptic events","Cytochrome P450 - arranged by substrate type","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Resolution of AP sites via the multiple-nucleotide patch replac
ement pathway","Class A/1 (Rhodopsin-like receptors)","NCAM signaling for neurite out-growth","Leishmania parasite growth and survival","G alpha (i) signalling events","Interleukin-1 family signaling"
,"Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage
 checkpoint","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Biosynthesis of DPA-derived SPMs","Uptake and fun
ction of anthrax toxins","Potential therapeutics for SARS","TWIK related potassium channel (TREK)","G1/S Transition","L1CAM interactions","GABA receptor activation","Transcriptional Regulation by TP53
","Organic cation/anion/zwitterion transport","Mitotic Anaphase","Regulation of MECP2 expression and activity","Post NMDA receptor activation events",Xenobiotics,"PCNA-Dependent Long Patch Base Excisi
on Repair","Amine ligand-binding receptors","NCAM1 interactions","Anti-inflammatory response favouring Leishmania parasite infection","Opioid Signalling","MECP2 regulates neuronal receptors and channe
ls","Interleukin-1 signaling","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","Pepti
de ligand-binding receptors","HDR through Homologous Recombination (HRR)","Biosynthesis of DPAn-3 SPMs","Activation of the pre-replicative complex","Interaction between L1 and Ankyrins","GABA B recept
or activation","Regulation of TP53 Activity","Organic cation transport","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","CYP2E1 reactions","Aromatic amines can be N-hydrox
ylated or N-dealkylated by CYP1A2","Dopamine receptors","Histamine receptors","Serotonin receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production","G-protein activation","MAP3
K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","MAP kinase activation","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Excha
nge","Biosynthesis of DPAn-3-derived protectins and resolvins","Activation of GABAB receptors","Regulation of TP53 Expression and Degradation","CREB1 phosphorylation through NMDA receptor-mediated act
ivation of RAS signaling","Initiation of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase 
of homologous DNA pairing and strand exchange","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA rece
ptor","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CACNA1I,CALM1,DRD1,DRD2,DRD3,DRD4,DRD5,HRH1,HTR1A,HTR2A,KCNA10,KCNH2}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{2062-78-4,2062784,Orap,Opiran,Pimozidum,"Pimozidum (INN-Latin)","Pimozidum (INNLatin)",McN-JR-6238,McNJR6238,R-6238,R6238,"R 6238",UNII-1HIZ4DL86F,UNII1HIZ4DL86F,"NSC 170984","McN-JR 6238","McNJR 623
8","1-(1-(4,4-Bis(p-fluorophenyl)butyl)-4-piperidyl)-2-benzimidazolinone","1(1(4,4Bis(pfluorophenyl)butyl)4piperidyl)2benzimidazolinone",1HIZ4DL86F,CHEMBL1423,1-(4,1(4,4-Bis,4Bis,T2546,NSC170984,15011
34,Prestw-308,Pimozide,PIMOZIDE}

> <pdid>
PD001879

> <targets>
{Adrenergic Receptor,Dopamine Receptor,STAT}

> <classes>
{antipsychotic,GPCR/G Protein,JAK/STAT Signaling,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{16362}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14  8  1  0
 14 15  1  6
 14 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  6
 21 23  1  0
 23  2  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22062

> <plate>
PLATE 001

> <well>
H11

> <supplier_cmpd_name>
Dexamethason acetate

> <ctcr_id>
1443

> <supplier_cmpd_id>
T0947

> <smiles>
C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O

> <pd_targets>
{HIF1A,NR1I2,NR3C1,ANXA1,NOS2,NR0B1}

> <pathway_gtopdb>
{"Transcription factor","Ion channel",Enzyme,"Nuclear receptor","Other ion channel","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3",Annexin,"Nuclear hormone receptor subf
amily 0","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 0 group B","Nuclear hormone receptor subfamily 1 group I memb
er 2","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 0 group B member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","L-Arginine turnover","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","Nitric oxide synthases","0B. DAX-like receptors","3C. 3-Ketost
eroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins","Gene expression (Transcription)","Signal Transduction",Disease,"Cellular responses to stress","Post-translational protein modificati
on","RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Cellular response to hypoxia",SUMOylation,"Generic Transcription Pathway","GPCR ligand binding","Infection with Mycobact
erium tuberculosis","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription","Class A/1 (Rhodopsin-like rece
ptors)","Response of Mtb to phagocytosis","Nuclear Receptor transcription pathway","SUMOylation of intracellular receptors","FOXO-mediated transcription of oxidative stress","metabolic and neuronal ge
nes","Peptide ligand-binding receptors","Suppression of phagosomal maturation","Formyl peptide receptors bind formyl peptides and many other ligands","Inhibition of nitric oxide production"}

> <broad_targets>
{}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Dexamethasone-21-acetate,Dexamethasone21acetate,1177-87-3,1177873,Dexamethasone21-acetate,Spectrum_000900,Spectrum000900,Spectrum-000900,"Spectrum 000900",Spectrum2_001031,Spectrum2001031,Spectrum2-0
01031,"Spectrum2 001031",Spectrum3_000380,Spectrum3000380,Spectrum3-000380,"Spectrum3 000380",Spectrum4_000501,Spectrum4000501,Spectrum4-000501,"Spectrum4 000501",Spectrum5_000835,Spectrum5000835,Spec
trum5-000835,"Spectrum5 000835",BSPBio_002139,BSPBio002139,BSPBio-002139,"BSPBio 002139",KBioGR_001041,KBioGR001041,KBioGR-001041,"KBioGR 001041",KBioSS_001380,KBioSS001380,KBioSS-001380,"KBioSS 00138
0",DivK1c_000865,DivK1c000865,DivK1c-000865,"DivK1c 000865",SPECTRUM1500231,SPBio_001241,SPBio001241,SPBio-001241,"SPBio 001241",SCH,T0947,1500231,"Dexamethason acetate","DEXAMETHASONE ACETATE"}

> <pdid>
PD000314

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702036}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5985   -0.0004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2989   -2.2506    0.0000 C   0  0
    1.2977   -3.7514    0.0000 N   0  0
    0.0852   -4.6128    0.0000 C   0  0
    0.5506   -6.0388    0.0000 N   0  0
    2.0506   -6.0369    0.0000 C   0  0
    2.5123   -4.6097    0.0000 N   0  0
    3.8988   -2.2502    0.0000 C   0  0
    5.1987   -1.5000    0.0000 N   0  0
    6.5513   -2.1184    0.0000 C   0  0
    7.5528   -1.0018    0.0000 N   0  0
    6.8004    0.2958    0.0000 C   0  0
    5.3338   -0.0188    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22063

> <plate>
PLATE 002

> <well>
A2

> <supplier_cmpd_name>
Fluconazole

> <ctcr_id>
5811

> <supplier_cmpd_id>
T1388

> <smiles>
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F

> <pd_targets>
{CYP51,CYP3A4,CYP2C9,CYP2C19,CYP51A1,HSP90AA1,CYP11B1,HMOX1,CYP121,CYP51B,CYP11B2,CYP19A1,LMNA,CYP125,ERG11}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other cytosolic protein","Other nuclear protein",Oxidoreductase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 51","Cyt
ochrome P450 family 11","Cytochrome P450 family 19","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 51A","Cytochrome P450 family 11B","Cytochrome P450 family 19A","Cyto
chrome P450 3A4","Cytochrome P450 2C9","Cytochrome P450 2C19","Cytochrome P450 51A1","Cytochrome P450 11B1","Cytochrome P450 11B2","Cytochrome P450 19A1"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Cytochrome P450","Heat shock proteins","Haem oxygenase","CYP3 family","CYP2 family: drug metabolising subset",CYP39,"CYP46 and CYP51 families",CYP11,CYP17,CYP19,"CYP2
0 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","Metabolism of lipids","Biological oxidations",Mitotic,"Cytokine Signaling in Immune system","Biosynthesis of specialized proresolving mediators (SPMs)","Phase
 I - Functionalization of compounds","Mitotic G2-G2/M phases","Signaling by Interleukins","M Phase","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","G2/M Transition",
"Interleukin-4 and Interleukin-13 signaling","Mitotic Metaphase and Anaphase","Biosynthesis of maresins",Xenobiotics,"Endogenous sterols","Centrosome maturation","Mitotic Anaphase","Biosynthesis of ma
resin-like SPMs","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Nuclear Envelope (NE) Reassembly","Loss of Nlp from mitotic centrosomes","I
nitiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CYP51A1}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{86386-73-4,86386734,Diflucan,Triflucan,Biozolene,Elazor,Biocanol,Fluconazol,Fungata,Fluconazolum,Flucostat,"2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL","2(2,4DIFLUOROPHENYL)1,3DI
(1H1,2,4TRIAZOL1YL)PROPAN2OL","UK 49858",Flusol,Zoltec,2-(2,2(2,4-Difluorophenyl)-1,4Difluorophenyl)1,3-bis(1H-1,3bis(1H1,2,4-,4,T1388,SAM002589905,1503975,Prestw-1417,Fluconazole,CPD000471882,FLUCONA
ZOLE}

> <pdid>
PD000782

> <targets>
{}

> <classes>
{antifungal}

> <pubchem_cids>
{3365}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
   11.6982   -0.7323    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -6.4462    1.8312    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.6199    3.9798    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 10  1  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22064

> <plate>
PLATE 002

> <well>
A3

> <supplier_cmpd_name>
Capecitabine

> <ctcr_id>
4821

> <supplier_cmpd_id>
T1408

> <smiles>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2OC(C)C(O)C2O

> <pd_targets>
{TYMS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"2.1.1.- Methyltransferases"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA synthesis inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{Capecitabine-d11,Capecitabined11,158798-73-3,158798733,"Xeloda (Roche)",1132662-08-8,1132662088,"Ro 09-1978;Xeloda","Ro 091978;Xeloda",CHEMBL144071,SCHEMBL4939140,HMS3654E12,BCP29814,NSC712807,STL452
962,AKOS015895132,MCULE-5430397636,MCULE5430397636,NSC-712807,AK-72933,AK72933,AS-14678,AS14678,M142,AB0005278,FT-0601618,FT0601618,FT-066422,FT066422,712807,S1156,"NSC 712807",Capecitabine}

> <pdid>
PD000490

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage","Nucleoside Metabolic Inhibitor"}

> <pubchem_cids>
{400633}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 21  0  0  1  0            999 V2000
    7.0533   -0.4702    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  1  0  0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    4.8089   -4.6669    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  1
  5  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22065

> <plate>
PLATE 002

> <well>
A4

> <supplier_cmpd_name>
Trifluridine

> <ctcr_id>
1008

> <supplier_cmpd_id>
T1428

> <smiles>
OC[C@H]1OC(C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F

> <pd_targets>
{ALOX12,TMK,LMNA,UL23,AMPC,LMP1,TYMS}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Unclassified protein",Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","2.1.1.- Methyltransferases",Lipoxygenases}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Metabolism of lipids",Mitotic,"Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Mitotic G1 phase and G1/S transition","Biosynthesis of DPA-derived SPMs",
"Mitotic Metaphase and Anaphase","G1/S Transition","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","G1/S-Specific Transcription","Biosynthesis of DPAn-3-derived maresins","Nuclear Envelope (NE) Reass
embly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"DNA directed DNA polymerase inhibitor","thymidylate synthase inhibitor"}

> <synonyms>
{NCGC00166323-01,NCGC0016632301,Spectrum_001560,Spectrum001560,Spectrum-001560,"Spectrum 001560",SpecPlus_000960,SpecPlus000960,SpecPlus-000960,"SpecPlus 000960",Prestwick3_001056,Prestwick3001056,Pre
stwick3-001056,"Prestwick3 001056",Spectrum3_001653,Spectrum3001653,Spectrum3-001653,"Spectrum3 001653",Spectrum4_000617,Spectrum4000617,Spectrum4-000617,"Spectrum4 000617",Spectrum5_001542,Spectrum50
01542,Spectrum5-001542,"Spectrum5 001542",BSPBio_001012,BSPBio001012,BSPBio-001012,"BSPBio 001012",BSPBio_003405,BSPBio003405,BSPBio-003405,"BSPBio 003405",KBioGR_001174,KBioGR001174,KBioGR-001174,"KB
ioGR 001174",KBioSS_002040,KBioSS002040,KBioSS-002040,"KBioSS 002040",MLS002154131,DivK1c_007056,DivK1c007056,DivK1c-007056,"DivK1c 007056",SPECTRUM1504183,BPBio1_001114,BPBio1001114,BPBio1-001114,"BP
Bio1 001114",CHEBI:95193,T1428,1504183,Trifluridine,TRIFLURIDINE}

> <pdid>
PD001241

> <targets>
{}

> <classes>
{"antiviral (opthalmic)"}

> <pubchem_cids>
{6708818}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
   -1.2144  -10.6204    0.0000 C   0  0
   -0.2327   -9.4862    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -2.1965   -7.7844    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0
   -1.1616   -2.6175    0.0000 O   0  0
   -2.1799   -3.7201    0.0000 C   0  0
   -1.7340   -5.1523    0.0000 O   0  0
   -3.6441   -3.3904    0.0000 C   0  0
   -4.6618   -4.4923    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  0
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35  9  1  0
 35 18  1  0
 35 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22066

> <plate>
PLATE 002

> <well>
A5

> <supplier_cmpd_name>
Betamethasone dipropionate

> <ctcr_id>
4703

> <supplier_cmpd_id>
T1559

> <smiles>
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C

> <pd_targets>
{CYP3A4,FTL,AMPC,ADGRG3,TIM23,NR3C1,MAPT}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Cytochrome P450",Protease,Hydrolase,"Family B G protein-coupled receptor","Nuclear receptor","Cytochrome P450 family 3","Cyst
eine protease","Nuclear hormone receptor subfamily 3","Cytochrome P450 family 3A","Cysteine protease CA clan","Nuclear hormone receptor subfamily 3 group C","Cytochrome P450 3A4","Cysteine protease C1
A family","Nuclear hormone receptor subfamily 3 group C member 1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","CYP3 family","Adhesion Class GPCRs","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{Metabolism,"Vesicle-mediated transport","Immune System","Gene expression (Transcription)","Metabolism of lipids","Membrane Trafficking","Innate Immune System","RNA Polymerase II Transcription","Biosy
nthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Neutrophil degranulation","Generic Transcription Pathway","Biosynthesis of DHA-derived SPMs","Golgi Associa
ted Vesicle Biogenesis","FOXO-mediated transcription","Biosynthesis of maresins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Biosynthesis of maresin-like SPMs","N
euronal System","Transmission across Chemical Synapses","Neurotransmitter receptors and postsynaptic signal transmission","Activation of NMDA receptors and postsynaptic events","Post NMDA receptor act
ivation events","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"anti-inflammatory agent"}

> <synonyms>
{"BETAMETHASONE DIPROPIONATE",5593-20-4,5593204,"PUMICE STONE",CHEMBL1449610,STL451053,AKOS037482518,MCULE-9093329990,MCULE9093329990,AS-13826,AS13826,FT-0603675,FT0603675,FT-0666302,FT0666302,J10388,
S1688,"Betamethasone Dipropionate"}

> <pdid>
PD001048

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{546807}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    8.8990   -2.2487    0.0000 H   0  3
    6.3990   -2.2487    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    1.3038   -8.2467    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 18  1  0
 17 25  1  0
 25 26  1  0
 25 27  2  0
 27  5  1  0
 27 13  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22067

> <plate>
PLATE 002

> <well>
A6

> <supplier_cmpd_name>
Lomefloxacin

> <ctcr_id>
314

> <supplier_cmpd_id>
T1444

> <smiles>
[H+].[Cl-].CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12

> <pd_targets>
{KDM4E,ALDH1A1,HSD17B10,HPGD,NFO,PMP22,PARC,GYRA,TOP2A,GYRB,CHRM1}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Unclassified protein","Membrane receptor",Eraser,Oxidoreductase,Hydrolase,Isomerase,"Family A G protein-coupled receptor","Lysine demethylase","Small molecule receptor 
(family A GPCR)","Jumonji domain-containing","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","G protein-coupled receptors","1.14.11.- Histone demethylases","Prostaglandin synthases","Acetylcholine rece
ptors (muscarinic)"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Cell Cycle","Signal Transduction","Biological oxidations","Metabolism of amino acids and derivatives","Metabolism of lipids","Nervous system development",Mitotic,"
Signaling by GPCR","Phase I - Functionalization of compounds","Branched-chain amino acid catabolism","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of 
Schwann cell myelination","Mitotic G1 phase and G1/S transition","GPCR ligand binding","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Class A/1 (Rhodopsin-like receptors)","
Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM complex","Amine ligand-binding receptors","Muscarinic acetylcholine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"Lomefloxacin hydrochloride",98079-52-8,98079528,Maxaquin,"Lomefloxacin HCl",Okacyn,Bareon,Uniquin,Ny-198,Ny198,SC-47111,SC47111,"Lomefloxacin (hydrochloride)",MFCD00214312,CHEBI:6518,"Lomefloxacin h
ydrochloride (Maxaquin)",Mazaquin,DSSTox_CID_25527,DSSToxCID25527,DSSTox-CID-25527,"DSSTox CID 25527",T1625,T1444,1502037,Prestw-238,Lomefloxacin,"LOMEFLOXACIN HYDROCHLORIDE"}

> <pdid>
PD009609

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{68624,57516048}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 29  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 N   0  0
   -2.6053    7.5009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22068

> <plate>
PLATE 002

> <well>
A7

> <supplier_cmpd_name>
Levofloxacin Hemihydrate

> <ctcr_id>
3987

> <supplier_cmpd_id>
T1451

> <smiles>
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{GYRA,POLB,SKA,KDM4E,RCE1,SLC47A1,PARC,PARE,GYRB,HSD17B10,ALDH1A1,HPGD,ALB,STE24,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,TOP2A,CHRM1
}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,Isomerase,Kinase,Eraser,Protease,"Electrochemical transporter","Lysine demethylase","Metallo protease","SLC superfamily of solute carriers","Jumonji domain-c
ontaining","Metallo protease unclassified clan","SLC47 family of multidrug and toxin extrusion transporters","Metallo protease M79 family","Secreted protein","Ion channel",Oxidoreductase,"Ligand-gated
 ion channel","GABA-A receptor","Serine protease","Metallo protease MAE clan","Serine protease PA clan","Metallo protease M48A subfamily","Serine protease S1A subfamily","Membrane receptor","Family A 
G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Acetylcholine receptor"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","Peptidases and proteinases","SLC superfamily of solute carriers","1.14.11.- Histone demethylases","M-: Metallo (M) Peptidases","SLC47 family of mul
tidrug and toxin extrusion transporters","M79: Prenyl protease 2","Eicosanoid turnover","DNA topoisomerases","Prostaglandin synthases",Receptors,"G protein-coupled receptors","Acetylcholine receptors 
(muscarinic)"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","Transport of small molecules","Base Excision Repair","MAPK family signaling cascades","SLC-mediated transmembrane transport","Resolution of Abasic Sites (AP sites)
","MAPK1/MAPK3 signaling","Transport of bile salts and organic acids","metal ions and amine compounds","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","RAF/MAP kinase ca
scade","PCNA-Dependent Long Patch Base Excision Repair","RAS processing",Metabolism,"Cell Cycle","Metabolism of amino acids and derivatives","Biological oxidations","Metabolism of lipids",Mitotic,"Bra
nched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Metabolism of steroids","Mitotic G1 phase and G1/S transition
","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","G0 and Early G1","Biosynthesis of D-series resolvins","Recycling of bile acids and salts","Transcription 
of E2F targets under negative control by DREAM complex","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Muscarinic acetylcholine rece
ptors"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{S-(-)-Ofloxacin,S()Ofloxacin,"CCRIS 4074",LEVOFLOXACIN,100986-85-4,100986854,Levaquin,Quixin,Iquix,Cravit,(-)-Ofloxacin,()Ofloxacin,"Ofloxacin S-(-)-form","Ofloxacin S()form",Levofloxacine,(S)-Ofloxa
cin,(S)Ofloxacin,Tavanic,Levofloxacino,Levofloxacinum,Oftaquix,L-Ofloxacin,LOfloxacin,Floxacin,DR-3355,DR3355,"Levofloxacin hydra",T0902,T1451,SAM001246758,1504260,Ofloxacin,"Levofloxacin Hemihydrate"
,CPD000466387}

> <pdid>
PD001207

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{149096,6956357}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0007    0.0000 N   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -2.6053    7.5009    0.0000 O   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -3.8983    3.7488    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5936   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22069

> <plate>
PLATE 002

> <well>
A8

> <supplier_cmpd_name>
Nadifloxacin

> <ctcr_id>
6101

> <supplier_cmpd_id>
T1466

> <smiles>
CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O

> <pd_targets>
{LMNA,GYRB}

> <pathway_gtopdb>
{"Other nuclear protein",Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{nadifloxacin,124858-35-1,124858351,OPC-7251,OPC7251,Acuatim,Nadixa,Nadifloxacine,"Opc 7251",jinofloxacin,NDFX,CHEBI:31889,S-Nadifloxacin,SNadifloxacin,NCGC00164620-01,NCGC0016462001,Nadifloxacino,Nad
ifloxacinum,(S)-(-)-Nadifloxacin,(S)()Nadifloxacin,DSSTox_CID_26483,DSSToxCID26483,DSSTox-CID-26483,"DSSTox CID 26483",DSSTox_RID_81654,DSSToxRID81654,DSSTox-RID-81654,"DSSTox RID 81654",DSSTox_GSID_4
64,DSSToxGSID464,DSSTox-GSID-464,"DSSTox GSID 464",T1466,Prestw-1120,Nadifloxacin}

> <pdid>
PD001695

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4410}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3071    9.7503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
    1.2933    8.2481    0.0000 N   0  0
    2.5920    7.4959    0.0000 C   0  0
    3.8936    8.2414    0.0000 N   0  0
    5.1901    7.4869    0.0000 C   0  0
    5.1849    5.9869    0.0000 C   0  0
    3.8833    5.2414    0.0000 C   0  0
    2.5869    5.9958    0.0000 N   0  0
    3.8782    3.7406    0.0000 C   0  0
    5.1735    2.9840    0.0000 C   0  0
    5.1659    1.4840    0.0000 C   0  0
    3.8632    0.7406    0.0000 C   0  0
    2.5679    1.4971    0.0000 N   0  0
    2.5754    2.9971    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 18 32  2  0
 32 13  1  0
  9 33  2  0
 33 34  1  0
 34 35  2  0
 35  7  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22070

> <plate>
PLATE 002

> <well>
A9

> <supplier_cmpd_name>
Nilotinib

> <ctcr_id>
1905

> <supplier_cmpd_id>
T1524

> <smiles>
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F

> <pd_targets>
{ZAP70,DDR2,HCK,KCNH2,CA3,CA13,ABL1,BCR,STK10,NTRK2,MAPK10,RAF1,FGFR2,EPHB1,KIT,ABL2,EPHA3,TEK,CLK1,CSK,EPHA2,MAP3K20,SRC,PDGFRA,BLK,MAPK14,MAPK9,LYN,EPHB4,EPHA8,CLK4,BRAF,CA5A,CA4,JAK2,FLT3,DDR1,MAP2
K5,CA1,CA5B,CA2,CA9,CDC42BPB,FGR,PIP4K2C,MAP4K1,CSF1R,NTRK3,EPHA5,CDPK1,MAPK8,MAPK11,EPHB6,TIE1,RET,EPHA1,EPHA6,TAOK3,EPHB3,LCK,YES1,CA12,CA14,NQO2,TAOK1,CA6,MET,PDGFRB,EPHA4,FRK,CA7,CA15,EPHB2,TNNI3K
,MST1R,INSR,FYN,BMX,TYK2,FGFR1,CACNA1C,CACNA1D,CACNA1F,CACNA1S}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Unclassified protein",Kinase,"Voltage-gated ion channel",Lyase,Transferase,Oxidoreductase,"Protein Kinase","Potassium channels","Voltage-gated calcium channel","TK protein kinas
e group","Voltage-gated potassium channel","Atypical protein kinase group","STE protein kinase group","CMGC protein kinase group","TKL protein kinase group","AGC protein kinase group","Tyrosine protei
n kinase Syk family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family","STE protein kinase STE20 famil
y","Tyrosine protein kinase Trk family","CMGC protein kinase MAPK family","TKL protein kinase RAF family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Eph family","Tyrosine protein k
inase PDGFR family","Tyrosine protein kinase Tie family","CMGC protein kinase CLK family","Tyrosine protein kinase Csk family","TKL protein kinase MLK family","Tyrosine protein kinase JakA family","ST
E protein kinase STE7 family","AGC protein kinase DMPK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met family","Tyrosine protein kinase InsR family","Tyrosine protein kinase 
Tec family","STE protein kinase SLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase GEK subfamily","STE protei
n kinase KHS subfamily","STE protein kinase TAO subfamily","TKL protein kinase HH498 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Catalytic receptors","Voltage-gated ion channels","Carbonic anhydrases","Kinases (EC 2.7.x.x)","Receptor kinases","Potassium channels","STE: Homologs of yeast Steril
e 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","TK: Tyrosine kinase","Voltage-gated potassium
 channels","STE20 family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","CLK family","STE7 family","DMPK family","Type II PIP kinases (1-phosphatidylinositol-5-phosphat
e 4-kinase family)","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","SLK subfamily","JNK subfamily","RAF family","Mixed Lineage Kinase (MLK) family","p38 subfamily","GEK sub
family","KHS subfamily","TAO subfamily","Syk family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibr
oblast growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Csk family
","MLK subfamily","Janus kinase (JakA) family","Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","HH498 subfamily","Type II RTKs: Insulin receptor family","Tec family"
}

> <pathway_reactome>
{"Immune System","Extracellular matrix organization",Disease,"Muscle contraction",Metabolism,"Signal Transduction","Developmental Biology","Gene expression (Transcription)","Transport of small molecul
es","Cell Cycle","Cellular responses to external stimuli","Adaptive Immune System","Non-integrin membrane-ECM interactions","Infectious disease","Cardiac conduction","Reversible hydration of carbon di
oxide","Innate Immune System","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","O2/CO2 exchange in erythrocytes",Mitotic,"Cytokine Signaling in Immune system","Cellular responses to stress","Biological oxidations","Intracellular 
signaling by second messengers","Metabolism of lipids","TCR signaling","HIV Infection","Phase 3 - rapid repolarisation","Leishmania infection","Neutrophil degranulation","Signaling by NTRKs","Toll-lik
e Receptor Cascades","MAPK1/MAPK3 signaling","Signaling by FGFR in disease","Axon guidance","Signaling by KIT in disease","Oncogenic MAPK signaling","Signaling by PDGFR in disease","Generic Transcript
ion Pathway","Erythrocytes take up carbon dioxide and release oxygen","Mitotic G1 phase and G1/S transition","Signaling by Insulin receptor","Signaling by Interleukins","Cellular response to hypoxia",
"Phase I - Functionalization of compounds","M Phase","PIP3 activates AKT signaling","Signaling by MST1","Phospholipid metabolism","Interferon Signaling","Generation of second messenger molecules","Hos
t Interactions of HIV factors","Parasite infection","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","RAF/MAP kinase cascade","Signaling by FGFR2 in disease","EPH-Ephrin signaling","D
rug resistance of KIT mutants","Signaling by ROBO receptors","Signaling by RAS mutants","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX1","Leishmania parasite growth and surviva
l","G1 Phase","Insulin receptor signalling cascade","Interleukin-12 family signaling","Regulation of gene expression by Hypoxia-inducible Factor","Transcriptional Regulation by TP53","Transcriptional 
Regulation by VENTX","Signaling by NTRK3 (TRKC)","RET signaling","Mitotic Metaphase and Anaphase","Semaphorin interactions","Negative regulation of the PI3K/AKT network","PTEN Regulation","PI Metaboli
sm","Interferon alpha/beta signaling","Signaling by FGFR1 in disease","The role of Nef in HIV-1 replication and disease pathogenesis","Leishmania phagocytosis","Activation of TRKA receptors","MyD88 ca
scade initiated on plasma membrane","Negative regulation of MAPK pathway","FGFR2 mutant receptor activation","EPHB-mediated forward signaling","Dasatinib-resistant KIT mutants","Role of ABL in ROBO-SL
IT signaling","EPHA-mediated growth cone collapse","Signaling downstream of RAS mutants","Signalling to ERKs","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR
 signaling","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","IRS-mediated signalling","Signalling to ERK5","Interleukin-12 signaling","Regulatio
n of TP53 Activity","Activated NTRK3 signals through PI3K","Mitotic Anaphase","Sema4D in semaphorin signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of PTEN stability and activi
ty","Synthesis of PIPs at the plasma membrane","Regulation of IFNA signaling","FGFR1 mutant receptor activation","Nef and signal transduction","FCGR3A-mediated phagocytosis","NGF-independant TRKA acti
vation","MAP kinase activation","Negative feedback regulation of MAPK pathway","Activated point mutants of FGFR2","Signalling to RAS","FCGR3A-mediated IL10 synthesis","Prolonged ERK activation events"
,"PI3K Cascade","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation","Regulation of TP53 Activity through Acetylation","Nef-mediates down modulation of cell surface rec
eptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and migration","Signaling by activated point mutants of FGFR1","MAPK ta
rgets/ Nuclear events mediated by MAP kinases","p38MAPK events","ARMS-mediated activation","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regulation","Activation of the AP-1 family of transc
ription factors"}

> <broad_targets>
{ABL1,KIT}

> <broad_moa>
{"Abl kinase inhibitor","Bcr-Abl kinase inhibitor"}

> <synonyms>
{Nilotinib,641571-10-0,641571100,Tasigna,AMN107,"AMN 107",AMN-107,Nilotinib(AMN-107),Nilotinib(AMN107),"Nilotinib (AMN-107)","Nilotinib (AMN107)","Nilotinib free base",UNII-F41401512X,UNIIF41401512X,C
HEMBL255863,C28H22F3N7O,CHEBI:52172,Nilotinib-d6,Nilotinibd6,"641571-10-0 (free base)","641571100 (free base)",MFCD09833716,NSC747599,F41401512X,T1524,747599,S1033,"NSC 747599",nilotinib,NILOTINIB}

> <pdid>
PD003312

> <targets>
{Src-bcr-Abl,BCR-ABL,SRC}

> <classes>
{"BCR-ABL/c-kit/PDGF inhibitor"}

> <pubchem_cids>
{644241}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
  -12.2427   -6.1050    0.0000 C   0  0
  -10.8025   -6.5245    0.0000 O   0  0
  -10.4446   -7.9820    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -11.1748  -10.4754    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  -12.2582  -11.5141    0.0000 C   0  0
  -13.6984  -11.0950    0.0000 C   0  0
  -11.9014  -12.9710    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 22  1  0
  5 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22071

> <plate>
PLATE 002

> <well>
A10

> <supplier_cmpd_name>
Iloperidone

> <ctcr_id>
5957

> <supplier_cmpd_id>
T1539

> <smiles>
COc1cc(ccc1OCCCN2CCC(CC2)c3noc4cc(F)ccc34)C(C)=O

> <pd_targets>
{HTR6,DRD2,DRD5,HTR2A,DRD3,ADRA2B,HTR1A,SIGMAR1,HTR7,CHRM2,ADRA2C,HTR2C,CCKBR,HTR2B,ADRA2A,ADRA1A,SLC6A3,CHRM4,HTR1D,HRH1,SLC6A2,CHRM1,ABCB11,DRD4}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Primary active transporter","Small molecule receptor (family A GPCR)","Peptide receptor (family A 
GPCR)","SLC superfamily of solute carriers","ATP-binding cassette","Monoamine receptor","Short peptide receptor (family A GPCR)","SLC06 neurotransmitter transporter family","ABCB subfamily","Serotonin
 receptor","Dopamine receptor","Adrenergic receptor","Acetylcholine receptor","Cholecystokinin receptor","Histamine receptor"}

> <pathway_chembl>
{Receptors,"Other protein targets",Transporters,"G protein-coupled receptors","Sigma receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","5-Hydroxytryptamine rece
ptors","Dopamine receptors",Adrenoceptors,"Acetylcholine receptors (muscarinic)","Cholecystokinin receptors","SLC6 neurotransmitter transporter family","Histamine receptors","ABCB subfamily","Monoamin
e transporter subfamily"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Disorders of transmembrane transporters","Metabolism of lipids","Leishmania infection","GPCR ligand binding","SARS-C
oV Infections","GPCR downstream signalling","SLC transporter disorders","Metabolism of steroids","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Potential therapeutic
s for SARS","G alpha (q) signalling events","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","Bile acid and bile salt metabolism
","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Synthesis of bile acids and bile salts","ADO
RA2B mediated anti-inflammatory cytokines production","Dopamine receptors","Serotonin receptors",Adrenoceptors,"Muscarinic acetylcholine receptors","Histamine receptors","Synthesis of bile acids and b
ile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{ADRA1A,ADRA2C,DRD1,DRD2,DRD3,DRD4,HRH1,HTR1A,HTR2A,HTR6,HTR7}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Iloperidone,133454-47-4,133454474,Zomaril,Fanapt,Fanapta,"HP 873",HP-873,HP873,"Iloperidone (Fanapt)",UNII-VPO7KJ050N,UNIIVPO7KJ050N,C24H27FN2O4,VPO7KJ050N,CHEMBL14376,CHEBI:65173,NCGC00188864-01,NCG
C0018886401,DSSTox_CID_28986,DSSToxCID28986,DSSTox-CID-28986,"DSSTox CID 28986",DSSTox_RID_83251,DSSToxRID83251,DSSTox-RID-83251,"DSSTox RID 83251",DSSTox_GSID_49060,DSSToxGSID49060,DSSTox-GSID-49060,
"DSSTox GSID 49060",Fiapta,SMR002529575,Fanap,T1539,S1483}

> <pdid>
PD009344

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{71360}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    9.1052   -3.7299    0.0000 F   0  0
    7.7985   -1.4844    0.0000 C   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 22  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22072

> <plate>
PLATE 002

> <well>
A11

> <supplier_cmpd_name>
Crizotinib

> <ctcr_id>
5753

> <supplier_cmpd_id>
T1661

> <smiles>
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)cc(F)cc4Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC756645,NSC-756645,AB01273972-01,AB0127397201,756645,"NSC 756645",Crizotinib,PF-2341066}

> <pdid>
PD004074

> <targets>
{}

> <classes>
{"ALK inhibitor"}

> <pubchem_cids>
{54613769}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 S   0  0
   -3.8926   -3.7566    0.0000 O   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -2.5923   -4.5039    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0  2  0  0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 C   0  0  2  0  0  0
    5.1872    7.5118    0.0000 C   0  0
    6.4854    8.2649    0.0000 C   0  0
    6.4833    9.7649    0.0000 O   0  0
    7.7858    7.5171    0.0000 O   0  0
    6.4897    5.2632    0.0000 O   0  0
    5.1936    3.0093    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  2 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  6
 22 30  1  6
  1 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22073

> <plate>
PLATE 002

> <well>
B2

> <supplier_cmpd_name>
Rosuvastatin

> <ctcr_id>
11102

> <supplier_cmpd_id>
T1676

> <smiles>
c1(c(c(nc(n1)N(S(=O)(=O)C)C)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C(C)C

> <pd_targets>
{HMGCR,PDE6D,ABCC4,ABCC3,ITGAL,ALDH1A1,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Transporter,Adhesion,Oxidoreductase,Phosphodiesterase,"Primary active transporter","Phosphodiesterase 6","ATP-binding cassette","Phosphodiesterase 6D","ABCC subfamily",Protease,"Cytochrome P45
0","Cysteine protease","Cytochrome P450 family 3","Cysteine protease CA clan","Cytochrome P450 family 3A","Cysteine protease C1A family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Lanosterol biosynthesis pathway","Cyclic nucleotide turnover/signalling","ATP-binding cassette transporter family","Catalytic receptors",Phosphodiesterases,3',"5'-cycl
ic nucleotide (PDEs)","ABCC subfamily",Integrins,"Cytochrome P450","CYP3 family"}

> <pathway_reactome>
{Metabolism,"Signal Transduction",Hemostasis,"Gene expression (Transcription)","Metabolism of lipids","MAPK family signaling cascades","Platelet activation","signaling and aggregation","RNA Polymerase
 II Transcription","Metabolism of steroids","MAPK1/MAPK3 signaling","Response to elevated platelet cytosolic Ca2+","Generic Transcription Pathway","Regulation of cholesterol biosynthesis by SREBP (SRE
BF)","RAF/MAP kinase cascade","Platelet degranulation","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Activation of gene expression by SREBF (SREBP)","RAS processing","Rec
ycling of bile acids and salts","RUNX3 Regulates Immune Response and Cell Migration","Biological oxidations","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediat
ors (SPMs)","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","Biosynthesis of maresins","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{Rosuvastatin,287714-41-4,287714414,ZD4522,UNII-413KH5ZJ73,UNII413KH5ZJ73,CHEMBL1496,CHEBI:38545,413KH5ZJ73,ZD-4522,"Creston (TN)","Rosuvastatin (INN)","Rosuvastatin (INN:BAN)",C22H28FN3O6S,"HSDB 7317
",Spectrum5_001695,Spectrum5001695,Spectrum5-001695,"Spectrum5 001695",SCHEMBL2520,BSPBio_003429,BSPBio003429,BSPBio-003429,"BSPBio 003429",SCHEMBL154400,SPECTRUM1,T1676}

> <pdid>
PD009808

> <targets>
{"HMG-CoA reductase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{446157}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
   15.6386   -0.0106    0.0000 Cl  0  0
   -1.1509   -2.6325    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    0.7960   -4.3861    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    3.8794   -1.4442    0.0000 C   0  0
    4.8823   -2.5608    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    7.3549   -3.3660    0.0000 C   0  0
    8.8220   -3.0539    0.0000 C   0  0
    9.2853   -1.6272    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
    6.8143   -0.8248    0.0000 C   0  0
   10.7527   -1.3119    0.0000 C   0  0
   11.7585   -2.4247    0.0000 O   0  0
   11.2142    0.1162    0.0000 C   0  0
   12.6803    0.4334    0.0000 C   0  0
   13.1386    1.8617    0.0000 C   0  0
   12.1309    2.9728    0.0000 C   0  0
   12.5893    4.4010    0.0000 F   0  0
   10.6648    2.6556    0.0000 C   0  0
   10.2065    1.2273    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  3  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22074

> <plate>
PLATE 002

> <well>
B3

> <supplier_cmpd_name>
LY310762

> <ctcr_id>
12027

> <supplier_cmpd_id>
T2688

> <smiles>
Cl.CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)c2ccc(F)cc2)c2ccccc12

> <pd_targets>
{NFKB1,CHRM1,HIF1A,CYP2D6,THPO,CYP3A4,AMPC,FTL,MAPK1,LMNA,BLM,PMP22,KMT2A,MEN1,NFO,GMNN}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,"Unclassified protein","Other nuclear protein","Epigenetic regulator","Family A G protein-coupled receptor","Cytochrome P45
0",Hydrolase,Kinase,Reader,"Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase",Bromodomain,"Monoamine receptor","Cytochrome P450 family 2D"
,"Cytochrome P450 family 3A","CMGC protein kinase group","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 3A4","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Acetylcholine receptors (muscarinic)","CYP2 family: drug metabolising subset","CYP3 family","CMGC: Containing
 CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cellular responses to external stimuli",Metabolism,Hemostasis,"Vesicle-mediated transport","Cell Cycle","DNA Repair","Developmental Biology","Cytokine Signaling
 in Immune system","Signaling by GPCR","Cellular responses to stress","Biological oxidations","Platelet activation","signaling and aggregation","Metabolism of lipids","Membrane Trafficking","Innate Im
mune System",Mitotic,"DNA Double-Strand Break Repair","Nervous system development","Signaling by Interleukins","GPCR ligand binding","Cellular response to hypoxia","Phase I - Functionalization of comp
ounds","Platelet Aggregation (Plug Formation)","Biosynthesis of specialized proresolving mediators (SPMs)","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","M Phase","Homology Direc
ted Repair","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Mitotic G1 phase and G1/S transition","Interleukin-1 family signaling","Class A/1 (Rhodopsin-like receptors)","Oxygen-depe
ndent proline hydroxylation of Hypoxia-inducible Factor Alpha","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs","Golgi Associated Vesicle Biogenesis","Toll Like Recept
or 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","G1/S Transition","Interleukin-1 signaling","Amine ligand-binding re
ceptors",Xenobiotics,"Biosynthesis of maresins","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","HDR through Homologous Recombination (HRR)","Activation of the pre-replicative complex"
,"MAP3K8 (TPL2)-dependent MAPK1/3 activation","Muscarinic acetylcholine receptors","CYP2E1 reactions","Biosynthesis of maresin-like SPMs","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Ho
mologous DNA Pairing and Strand Exchange","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Presynaptic phase of homologous DNA pairing and stra
nd exchange","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{HTR1D}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{192927-92-7,192927927,LY310762,"LY-310,762 hydrochloride","LY310,762 hydrochloride","LY310762 HCl",LY-310762,"LY310762 hydrochloride","LY 310762",SMR001230659,EU-0100658,EU0100658,"LY 310762 hydrochl
oride","LY-310762 hydrochloride",C24H28ClFN2O2,cc-222,cc222,MLS002153165,MLS006011254,SCHEMBL783329,T2688}

> <pdid>
PD070245

> <targets>
{5-HT1D}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11957576}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.8755   -9.7579    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1825   -7.5125    0.0000 C   0  0
    5.1878   -6.0125    0.0000 C   0  0
    3.8914   -5.2578    0.0000 C   0  0
    3.8937   -3.7570    0.0000 N   0  0
    2.5955   -3.0038    0.0000 C   0  0
    1.2951   -3.7514    0.0000 O   0  0
    2.5978   -1.5030    0.0000 C   0  0
    3.2345   -0.2716    0.0000 C   0  0
    3.9823   -1.5719    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -4.3369    1.3101    0.0000 F   0  0
   -4.3371   -1.3100    0.0000 F   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5897   -6.0033    0.0000 N   0  0
    2.5844   -7.5033    0.0000 C   0  0
    1.2821   -8.2491    0.0000 C   0  0
   -0.0156   -7.4966    0.0000 C   0  0
   -1.3161   -8.2441    0.0000 C   0  0
   -1.3190   -9.7441    0.0000 C   0  0
   -0.0214  -10.4966    0.0000 C   0  0
    1.2790   -9.7491    0.0000 C   0  0
   -0.0213  -11.9974    0.0000 C   0  0
   -1.3205  -12.7472    0.0000 O   0  0
    1.2774  -12.7481    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  2  0
 22 12  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22075

> <plate>
PLATE 002

> <well>
B4

> <supplier_cmpd_name>
Lumacaftor

> <ctcr_id>
6701

> <supplier_cmpd_id>
T2595

> <smiles>
Cc1ccc(NC(=O)C2(CC2)c3ccc4OC(F)(F)Oc4c3)nc1c5cccc(c5)C(O)=O

> <pd_targets>
{CFTR}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Chloride channel","Cystic fibrosis transmembrane conductance regulator"}

> <pathway_chembl>
{"Ion channels","Other ion channels","Chloride channels",CFTR}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Aggrephagy}

> <broad_targets>
{CFTR}

> <broad_moa>
{"CFTR channel agonist"}

> <synonyms>
{Lumacaftor,936727-05-8,936727058,VX-809,VX809,"VX 809",VRT-826809,VRT826809,"VRT 826809",UNII-EGP8L81APK,UNIIEGP8L81APK,"VX-809 (Lumacaftor)","VX809 (Lumacaftor)",EGP8L81APK,"Lumacaftor (USAN:INN)","
Lumacaftor (USAN)",PubChem22450,Lumacaftor(vx-809vx809),Lumacaftor(vx809vx809),MLS006011120,SCHEMBL377028,GTPL7481,CHEMBL2103870,T2595,S1565}

> <pdid>
PD008912

> <targets>
{CFTR,Others}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{16678941}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4971   -0.7566    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
   -1.3217   -8.2302    0.0000 F   0  0
   -0.0113   -5.9867    0.0000 C   0  0
    1.2915   -5.2433    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9978   -2.2466    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  6 15  1  0
 15 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  1  0
 27 17  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22076

> <plate>
PLATE 002

> <well>
B5

> <supplier_cmpd_name>
Revaprazan hydrochloride

> <ctcr_id>
11109

> <supplier_cmpd_id>
T2405

> <smiles>
Cc1c(C)nc(Nc2ccc(F)cc2)nc1N1C(C)c2ccccc2CC1.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{ATP4A}

> <broad_moa>
{"potassium-competitive acid antagonist"}

> <synonyms>
{"Revaprazan Hydrochloride",178307-42-1,178307421,Revanex,"Revaprazan HCl","Revaprazan (hydrochloride)",YH1885,Revaprazan,"Revaprazan Hydrochloride (USAN)",YH-1885,"178307-42-1 (HCl)","178307421 (HCl)
","Revaprazan hydrochloride (USAN)","SB 641257A","YH 1885",T2405,"Revaprazan hydrochloride"}

> <pdid>
PD072565

> <targets>
{H+/K+-ATPase,Bacterial,COX}

> <classes>
{Membrane transporter/Ion channel,Anti-infection,Immunology/Inflammation}

> <pubchem_cids>
{204103}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 28  0  0  1  0            999 V2000
   11.5093   -5.2498    0.0000 Cl  0  5
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    3.9065   -5.2490    0.0000 C   0  0
    5.2073   -5.9976    0.0000 C   0  0
    5.2103   -7.4984    0.0000 C   0  0
    6.5093   -8.2486    0.0000 C   0  0
    6.5092   -9.7486    0.0000 C   0  0
    5.2101  -10.4985    0.0000 C   0  0
    3.9111   -9.7485    0.0000 C   0  0
    3.9112   -8.2485    0.0000 C   0  0
    2.6113  -10.4988    0.0000 C   0  0
    2.6103  -11.9988    0.0000 F   0  0
    1.3126   -9.7483    0.0000 F   0  0
    1.3119  -11.2481    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    9.0093   -5.2498    0.0000 H   0  3
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 27 22  1  0
M  CHG  2   1  -1  28   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22077

> <plate>
PLATE 002

> <well>
B6

> <supplier_cmpd_name>
Cinacalcet hydrochloride

> <ctcr_id>
7570

> <supplier_cmpd_id>
T2406

> <smiles>
[Cl-].C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23.[H+]

> <pd_targets>
{FFP,HTT,GRM5,CYP2D6,CASR,RORC,GLRA1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Ion channel",Transferase,"Family C G protein-coupled receptor","Cytochrome P450","Nuclear receptor","Ligand-gated ion channel
","Small molecule receptor (family C GPCR)","Cytochrome P450 family 2","Ion receptor (family C GPCR)","Nuclear hormone receptor subfamily 1","Glycine receptor","Neurotransmitter receptor (family C GPC
R)","Cytochrome P450 family 2D","Calcium sensing receptor","Nuclear hormone receptor subfamily 1 group F","Metabotropic glutamate receptor","Cytochrome P450 2D6","Nuclear hormone receptor subfamily 1 
group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Nuclear hormone receptors","Ligand-gated ion channels","Metabotropic glutamate receptors","CYP2 family: drug metaboli
sing subset","Calcium-sensing receptor","1F. Retinoic acid-related orphans","Glycine receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Metabolism,"Neuronal System","RNA Polymerase II Transcription","Signaling by GPCR","Biological oxidations","Transmission across Chemical Synaps
es","Generic Transcription Pathway","GPCR downstream signalling","Phase I - Functionalization of compounds","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulatio
n by MECP2","G alpha (q) signalling events","Cytochrome P450 - arranged by substrate type","G alpha (i) signalling events","Transcriptional regulation by RUNX3","Regulation of MECP2 expression and act
ivity",Xenobiotics,"RUNX3 Regulates Immune Response and Cell Migration","CYP2E1 reactions"}

> <broad_targets>
{CASR}

> <broad_moa>
{"calcium channel activator"}

> <synonyms>
{SCHEMBL133710,AKOS025117442,"Cinacalcet hydrochloride",364782-34-3,364782343,"Cinacalcet HCl",Sensipar,Mimpara,Regpara,"AMG073 HCl","Cinacalcet (hydrochloride)",UNII-1K860WSG25,UNII1K860WSG25,"AMG 07
3","AMG-073 HCl (Cinacalcet hydrochloride)","AMG073 HCl (Cinacalcet hydrochloride)",CHEBI:48391,1K860WSG25,Parareg,S1260}

> <pdid>
PD009594

> <targets>
{CaSR}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{57504192,156418}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    0.7390    8.7116    0.0000 C   0  0
   -0.7610    8.7069    0.0000 C   0  0
    0.9508   -6.4988    0.0000 C   0  0
    1.3101   -7.9371    0.0000 N   0  0
    0.0286   -8.7167    0.0000 C   0  0
   -1.1089   -7.7388    0.0000 N   0  0
   -0.5304   -6.3549    0.0000 O   0  0
   -0.0940  -10.2124    0.0000 C   0  0
    1.0684  -11.1526    0.0000 C   0  0
    0.8337  -12.6341    0.0000 C   0  0
   -0.5667  -13.1716    0.0000 C   0  0
   -1.7324  -12.2276    0.0000 C   0  0
   -1.4977  -10.7461    0.0000 C   0  0
   -0.8045  -14.6535    0.0000 O   0  0
   -2.2064  -15.1893    0.0000 C   0  0
   -2.4442  -16.6704    0.0000 F   0  0
   -3.3705  -14.2433    0.0000 F   0  0
   -3.6078  -15.7242    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 20  1  0
  4 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22078

> <plate>
PLATE 002

> <well>
B7

> <supplier_cmpd_name>
BAY 87-2243

> <ctcr_id>
11404

> <supplier_cmpd_id>
T2488

> <smiles>
Cc1cc(nn1Cc1cc(ncc1)N1CCN(CC1)C1CC1)c1nc(no1)c1ccc(cc1)OC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{HIF1A}

> <broad_moa>
{"hypoxia inducible factor inhibitor"}

> <synonyms>
{"AY 87224",C26H26F3N7O2,"BAY 87-2243","BAY 872243",1227158-85-1,1227158851,BAY87-2243,BAY872243,bay-87-2243,bay872243,SCHEMBL2359661,CHEMBL4303384,AOB5910,BCP09519,EX-A2031,EXA2031,2255AH,NSC781016,N
SC795507,s7309,ZINC68206550,AKOS026750511,CCG-269886,CCG269886,NSC-781016,NSC-795507,NCGC00378636-03,NCGC0037863603,AK547118,BS-15,BS15,T2488}

> <pdid>
PD063208

> <targets>
{HIF-1¦Á,Ferroptosis,HIF/HIF Prolyl-Hydroxylase}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{67377767}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  1  6
 20 22  1  0
 22 11  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27  6  1  0
 27 10  1  0
 27 28  1  6
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22079

> <plate>
PLATE 002

> <well>
B8

> <supplier_cmpd_name>
Clobetasol propionate

> <ctcr_id>
6451

> <supplier_cmpd_id>
T1561

> <smiles>
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl

> <pd_targets>
{MAPT,NPSR1,RORC,CYP3A5,AMPC,AR,NR3C1,PGR,ABCB11,LMNA,CYP3A4,ANXA1,NR3C2}

> <pathway_gtopdb>
{"Other cytosolic protein","Membrane receptor","Transcription factor",Enzyme,Transporter,"Other nuclear protein","Ion channel","Family A G protein-coupled receptor","Nuclear receptor","Cytochrome P450
",Hydrolase,"Primary active transporter",Protease,"Other ion channel","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Nuclear hormone receptor sub
family 3","ATP-binding cassette","Cysteine protease",Annexin,"Short peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone recept
or subfamily 3 group C","ABCB subfamily","Cysteine protease CA clan","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A5","Nuclear hormone receptor sub
family 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Cysteine protease C1A family","Cytochrome P450 3A4","Nuclear
 hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","ATP-binding cassette transporter family","Neuropeptide S receptor","1F. Retinoic acid-relat
ed orphans","CYP3 family","Steroid hormone receptors","ABCB subfamily","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Neuronal System",Disease,"Gene expression (Transcription)",Metabolism,"Cell Cycle","Signal Transduction","Metabolism of proteins","Transmission across Chemical Synapses","Infectious disease","RNA Po
lymerase II Transcription","Biological oxidations","Metabolism of lipids",Mitotic,"Signaling by GPCR","Post-translational protein modification","Neurotransmitter receptors and postsynaptic signal tran
smission","Leishmania infection","Generic Transcription Pathway","Phase I - Functionalization of compounds","Metabolism of steroids","M Phase","Biosynthesis of specialized proresolving mediators (SPMs
)","GPCR ligand binding",SUMOylation,"Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged 
by substrate type","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Class A
/1 (Rhodopsin-like receptors)","SUMO E3 ligases SUMOylate target proteins","Post NMDA receptor activation events","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates 
Immune Response and Cell Migration",Xenobiotics,"RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bile acids and bile sa
lts","Mitotic Anaphase","Biosynthesis of maresins","Peptide ligand-binding receptors","SUMOylation of intracellular receptors","Activation of AMPK downstream of NMDARs","ADORA2B mediated anti-inflamma
tory cytokines production","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of mares
in-like SPMs","Formyl peptide receptors bind formyl peptides and many other ligands","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW78,"CLOBETASOL PROPIONATE",25122-46-7,25122467,"Clobetasol 17-propionate","Clobetasol 17propionate",Clobex,Dermovate,Temovate,"Clobestasol propionate","clobetasol 17-propanoate","clobetasol 17pr
opanoate","GR 2/925","CCI 4725",MLS000028708,Embeline,UNII-779619577M,UNII779619577M,"Embeline E",SMR000058745,Clobesol,CHEBI:314,SAM002564250,Prestw-781,CPD000058745,"Clobetasol propionate"}

> <pdid>
PD000810

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{32798}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 17 18  0  0  1  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    4.2566    0.5871    0.0000 O   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  2  1  0
  7  8  1  6
  4  9  1  1
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22080

> <plate>
PLATE 002

> <well>
B9

> <supplier_cmpd_name>
Doxifluridine

> <ctcr_id>
7822

> <supplier_cmpd_id>
T1600

> <smiles>
C[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O

> <pd_targets>
{PMP22,LMNA,MAPT,HBB}

> <pathway_gtopdb>
{"Unclassified protein","Other nuclear protein","Other cytosolic protein","Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Developmental Biology","Cell Cycle","Neuronal System","Immune System","Nervous system development",Mitotic,"Transmission across Chemical Synapses","Innate Immune System","EGR2 and SOX10-mediated ini
tiation of Schwann cell myelination","M Phase","Neurotransmitter receptors and postsynaptic signal transmission","Neutrophil degranulation","Mitotic Metaphase and Anaphase","Activation of NMDA recepto
rs and postsynaptic events","Mitotic Anaphase","Post NMDA receptor activation events","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Initiation of Nuclear Envelope (NE) 
Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{SCHEMBL4932137,CHEMBL3250640,ZINC3830727,SW220237-1,SW2202371,S2045,Doxifluridine}

> <pdid>
PD001461

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{7048664}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    8.2751   -4.8006    0.0000 O   0  0
    6.9736   -5.5462    0.0000 C   0  0  1  0  0  0
    5.6766   -4.7910    0.0000 C   0  0
    5.6812   -3.2902    0.0000 C   0  0
    4.3895   -2.5380    0.0000 C   0  0  2  0  0  0
    4.0035   -1.0885    0.0000 C   0  0  2  0  0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.9400   -2.9240    0.0000 C   0  0
    2.1718   -4.2123    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.7397    0.2193    0.0000 C   0  0
    4.2416    1.6213    0.0000 C   0  0
    5.2155    2.7621    0.0000 C   0  0
    6.6905    2.4891    0.0000 C   0  0
    7.6644    3.6300    0.0000 O   0  0
    7.1915    1.0753    0.0000 C   0  0
    6.2177   -0.0656    0.0000 C   0  0
    6.9690   -7.0470    0.0000 C   0  0
    5.6687   -7.7950    0.0000 C   0  0
    5.6662   -9.2949    0.0000 C   0  0
    6.9639  -10.0471    0.0000 C   0  0
    6.9614  -11.5471    0.0000 F   0  0
    8.2642   -9.2993    0.0000 C   0  0
    8.2668   -7.7993    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  5  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  6 17  1  6
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22081

> <plate>
PLATE 002

> <well>
B10

> <supplier_cmpd_name>
Ezetimibe

> <ctcr_id>
4942

> <supplier_cmpd_id>
T1593

> <smiles>
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4

> <pd_targets>
{NPSR1,RORC,NPC1L1,ABCB11,SOAT1,ANPEP,LMNA,CYP3A4}

> <pathway_gtopdb>
{"Membrane receptor","Transcription factor","Other membrane protein",Transporter,Enzyme,"Other nuclear protein","Family A G protein-coupled receptor","Nuclear receptor","Primary active transporter",Tr
ansferase,Protease,"Cytochrome P450","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","ATP-binding cassette","Metallo protease","Cytochrome P450 family 3","Short peptide recep
tor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Metallo protease MAE clan","Cytochrome P450 family 3A","Neuropeptide receptor","Nuclear hormone receptor subfamily
 1 group F member 3","Metallo protease M1 family","Cytochrome P450 3A4"}

> <pathway_chembl>
{Receptors,Transporters,Enzymes,"G protein-coupled receptors","Nuclear hormone receptors","SLC superfamily of solute carriers","ATP-binding cassette transporter family","Peptidases and proteinases","C
ytochrome P450","Neuropeptide S receptor","1F. Retinoic acid-related orphans","SLC65 NPC-type cholesterol transporters","ABCB subfamily","MA: Metallo (M) Peptidases","CYP3 family","M1: Aminopeptidase 
N"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Digestion and absorption",Metabolism,"Transport of small molecules","Immune System","Cell Cycle","Infectious disease","RNA Polymerase II Transcription","Int
estinal absorption","Metabolism of lipids","Plasma lipoprotein assembly",remodeling,"and clearance","Innate Immune System",Mitotic,"Leishmania infection","Generic Transcription Pathway","Intestinal li
pid absorption","Metabolism of steroids","Plasma lipoprotein clearance","Neutrophil degranulation","M Phase","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania parasite growth and
 survival","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","LDL clearance","Mitotic Metaphase and Anaphase","Biosynthesis of DHA-derived SPMs","Anti-inflammatory response fa
vouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","Mitotic Anaphase","Biosynthesis of maresins","ADORA2B mediated ant
i-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Nuclear Envelope (NE) Reassembly","Biosynthesis of maresin-like SPMs","Initiation of Nuclea
r Envelope (NE) Reformation"}

> <broad_targets>
{ANPEP,NPC1L1,SOAT1}

> <broad_moa>
{"cholesterol inhibitor","Niemann-Pick C1-like 1 protein antagonist"}

> <synonyms>
{Ezetimibe,163222-33-1,163222331,Zetia,Ezetrol,Ezedoc,"Sch 58235",SCH-58235,SCH58235,UNII-EOR26LQQ24,UNIIEOR26LQQ24,"Ezetimibe (Zetia)",EOR26LQQ24,CHEBI:49040,DSSTox_CID_24223,DSSToxCID24223,DSSTox-CI
D-24223,"DSSTox CID 24223",DSSTox_RID_80127,DSSToxRID80127,DSSTox-RID-80127,"DSSTox RID 80127",DSSTox_GSID_44223,DSSToxGSID44223,DSSTox-GSID-44223,"DSSTox GSID 44223",Zient,"(-)-Sch 58235","()Sch 5823
5",SMR000466334,CAS-163222-33-1,CAS163222331,SAM001246623,CPD000466334}

> <pdid>
PD000569

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{150311}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 26  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 C   0  0
   -2.5937   -6.0031    0.0000 O   0  0
    0.0042   -5.9990    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5983    3.0008    0.0000 C   0  0
   -3.8989    3.7481    0.0000 N   0  0
   -1.2134    2.9359    0.0000 C   0  0
   -1.9648    4.2341    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15  6  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22082

> <plate>
PLATE 002

> <well>
B11

> <supplier_cmpd_name>
Pazufloxacin Mesylate

> <ctcr_id>
2822

> <supplier_cmpd_id>
T1620

> <smiles>
C[C@H]1COc2c3N1C=C(C(O)=O)C(=O)c3cc(F)c2C4(N)CC4

> <pd_targets>
{SKA,ALD,KDM4E,KMT2A,TOP2A,TOP2B,GYRA,GYRB}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Eraser,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","1.14.11.- Histone demethylases","2.1.1.43 Histone methyltransferases (HMTs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{Pazufloxacin,127045-41-4,127045414,T-3761,T3761,UNII-4CZ1R38NDI,UNII4CZ1R38NDI,4CZ1R38NDI,NCGC00167534-01,NCGC0016753401,DSSTox_CID_26697,DSSToxCID26697,DSSTox-CID-26697,"DSSTox CID 26697",DSSTox_RID
_81831,DSSToxRID81831,DSSTox-RID-81831,"DSSTox RID 81831",DSSTox_GSID_46697,DSSToxGSID46697,DSSTox-GSID-46697,"DSSTox GSID 46697","Pazufloxacin (INN)",SMR000466380,"CCRIS 7312",CAS-127045-41-4,CAS1270
45414,"T 3761",127046-18-8,127046188,PZFX,"Pazufloxacin (JAN/INN)",S,T1620,SAM001246742,"Pazufloxacin Mesylate",CPD000466380}

> <pdid>
PD002924

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{40466872,65957}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 27  0  0  0  0            999 V2000
   -1.3000   -8.2636    0.0000 F   0  0
   -0.0021   -7.5115    0.0000 C   0  0
   -0.0045   -6.0115    0.0000 C   0  0
    1.2934   -5.2595    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    2.5960   -7.5075    0.0000 C   0  0
    1.2981   -8.2595    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22083

> <plate>
PLATE 002

> <well>
C2

> <supplier_cmpd_name>
Paroxetine hydrochloride

> <ctcr_id>
7056

> <supplier_cmpd_id>
T1636

> <smiles>
Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3

> <pd_targets>
{KMT2A,MEN1,TGR,KCNH2,SLC6A2,HTR1A,HTR2A,HTR3A,SLC6A4,SLC6A3,ADRA1A,CYP3A4,P2RX4,GRK2,MPO,ADRA2A,ADRA2C,CHRM2,CHRM1,CHRM5,ADRA2B,CHRM3,ADRA1B,ADRA1D,NORA,CYP2D6,CHRM4,THPO,CYP1A2,NFKB1,MAPK1,LMNA,TP53
,NET,PMP22,ABCB11,RORC,TACR1,MTOR,SIGMAR1,CACNA1C,CACNA1D,CACNA1F,CACNA1S,ABCB1,ADRB1,ADRB2,ADRB3,DRD2,HRH1,HTR2B,DRD1,DRD5}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Ion channel",Transporter,"Membrane receptor","Unclassified protein","Other cytosolic protein","Other nuclear protein","Transcription factor",Reader,"Voltage-gated ion c
hannel","Electrochemical transporter","Family A G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450",Kinase,Oxidoreductase,"Primary active transporter","Nuclear receptor",Bromodoma
in,"Potassium channels","SLC superfamily of solute carriers","Small molecule receptor (family A GPCR)","5HT3 receptor","Cytochrome P450 family 3","P2X receptor","Protein Kinase","Cytochrome P450 famil
y 2","Cytochrome P450 family 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","Voltage-gated potassium channel","SLC0
6 neurotransmitter transporter family","Monoamine receptor","Cytochrome P450 family 3A","AGC protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","CMGC protein kinase group","
ABCB subfamily","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Serotonin receptor","Adrenergic receptor","Cytochrome P450 3A4"
,"AGC protein kinase GRK family","Acetylcholine receptor","Cytochrome P450 2D6","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Nuclear hormone receptor subfamily 1 group F member 3","Neuroki
nin receptor","Atypical protein kinase PIKK family","Dopamine receptor","Histamine receptor","AGC protein kinase BARK subfamily","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{"Ion channels",Receptors,Transporters,Enzymes,"Other protein targets","Voltage-gated ion channels","G protein-coupled receptors","Ligand-gated ion channels","SLC superfamily of solute carriers","Cyto
chrome P450","Kinases (EC 2.7.x.x)","1.-.-.- Oxidoreductases","ATP-binding cassette transporter family","Nuclear hormone receptors","Sigma receptors","Potassium channels","5-Hydroxytryptamine receptor
s","5-HT<sub>3</sub> receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"CYP3 family","P2X receptors","AGC: Containing PKA",PKG,"PKC families","Acetylcholine receptors (muscarinic)","
CYP2 family: drug metabolising subset","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","ABCB subfamily","1F. Retinoic acid-related orphans","Tachykinin receptors",Atypical,"Dopamine rece
ptors","Histamine receptors","Voltage-gated potassium channels","Monoamine transporter subfamily","G protein-coupled receptor kinases (GRKs)","Mitogen-activated protein kinases (MAP kinases)","Phospha
tidyl inositol 3' kinase-related kinases (PIKK) family","Beta-adrenergic receptor kinases (&beta;ARKs)","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Muscle contraction","Signal Transduction","Neuronal System",Disease,Metabolism,"Immune System",Hemostasis,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Cardiac conduction",
"Signaling by GPCR","Transmission across Chemical Synapses","Disorders of transmembrane transporters","Metabolism of lipids","Infectious disease","Intracellular signaling by second messengers","Innate
 Immune System","Biological oxidations","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system",Mitotic,"Cell Cycle Checkpoints","Nervous system development","RNA Polym
erase II Transcription","Abacavir transport and metabolism","Phase 3 - rapid repolarisation","GPCR ligand binding","Neurotransmitter receptors and postsynaptic signal transmission","Neurotransmitter c
learance","SLC transporter disorders","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","DAG and IP3 signaling","ROS and RNS production in phagocytes","Phase I - Funct
ionalization of compounds","Platelet Aggregation (Plug Formation)","Signaling by Interleukins","Toll-like Receptor Cascades","M Phase","G1/S DNA Damage Checkpoints","EGR2 and SOX10-mediated initiation
 of Schwann cell myelination","Metabolism of steroids","Generic Transcription Pathway","SARS-CoV Infections","Abacavir transmembrane transport","Class A/1 (Rhodopsin-like receptors)","Serotonin cleara
nce from the synaptic cleft","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Biosynthesis of DHA-derived SPMs","Cell recruitment (pro-inflammatory response)","CaM pathway","Events a
ssociated with phagocytolytic activity of PMN cells","Defective SLC6A2 causes orthostatic intolerance (OI)","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Toll Like R
eceptor 5 (TLR5) Cascade","Mitotic Metaphase and Anaphase","p53-Dependent G1/S DNA damage checkpoint","Bile acid and bile salt metabolism","Transcriptional regulation by RUNX3","Transcriptional Regula
tion by TP53","Potential therapeutics for SARS","Amine ligand-binding receptors","Biosynthesis of maresins","Purinergic signaling in leishmaniasis infection","Calmodulin induced events",Xenobiotics,"I
nterleukin-1 signaling","MyD88 cascade initiated on plasma membrane","Mitotic Anaphase","p53-Dependent G1 DNA Damage Response","Synthesis of bile acids and bile salts","RUNX3 Regulates Immune Response
 and Cell Migration","Peptide ligand-binding receptors","Regulation of TP53 Activity","Serotonin receptors",Adrenoceptors,"Biosynthesis of maresin-like SPMs","Muscarinic acetylcholine receptors","CYP2
E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","MAP kinase activation","Nuclear Envelope (NE) Reassembly","Stabilization 
of p53","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol","Tachykinin receptors bind tachykinins","Regulation of TP53 Expression and Degradation","Dopamine receptors","Histamine r
eceptors","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Reformation","Autodegradation of the E3 ubiquitin ligase COP1","Regulation of TP53 Degradation","E
RK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CHRM1,CHRM2,CHRM3,CHRM4,CHRM5,HTR2A,SLC6A2,SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{"3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine","3(1,3benzodioxol5yloxymethyl)4(4fluorophenyl)piperidine","3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine","3((1,3Be
nzodioxol5yloxy)methyl)4(4fluorophenyl)piperidine",Frosinor,Motivan,Paxetil,PaxPar,NCGC00182968-01,NCGC0018296801,paroxetinehydrochloride,"Seroxat (Salt/Mix)",3-((2H-1,3((2H1,3-benzo,3benzo,T1636,SAM0
02548935,"Paroxetine hydrochloride",CPD001453706}

> <pdid>
PD002925

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{4691}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -2.1965   -7.7844    0.0000 C   0  0
   -0.7235   -8.0679    0.0000 C   0  0
   -0.2330   -9.4854    0.0000 O   0  0
    0.2586   -6.9331    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  6
 22 24  1  0
 24 13  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29  8  1  0
 29 12  1  0
 29 30  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22084

> <plate>
PLATE 002

> <well>
C3

> <supplier_cmpd_name>
Fludrocortisone acetate

> <ctcr_id>
594

> <supplier_cmpd_id>
T1666

> <smiles>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)[C@@H](O)C[C@]12C

> <pd_targets>
{NR3C1,NR3C2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormon
e receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"FOXO-mediated trans
cription","SUMO E3 ligases SUMOylate target proteins","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors"}

> <broad_targets>
{NR3C2}

> <broad_moa>
{}

> <synonyms>
{CHEMBL4303446,HMS3712J04,CCG-220281,CCG220281,"Fluorocortisone acetate|||9-Fluorohydrocortisone acetate","Fluorocortisone acetate|||9Fluorohydrocortisone acetate",T1666,Prestw-281,"Fludrocortisone ac
etate"}

> <pdid>
PD002331

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{73440814}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 O   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
   -0.0030    2.9951    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  2  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22085

> <plate>
PLATE 002

> <well>
C4

> <supplier_cmpd_name>
Nitisinone

> <ctcr_id>
11120

> <supplier_cmpd_id>
T1684

> <smiles>
[O-][N+](=O)c1c(ccc(c1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O

> <pd_targets>
{HPD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Phenylalanine and tyrosine metabolism","Tyrosine catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Nitisinone,104206-65-7,104206657,Orfadin,"2-(2-nitro-4-(trifluoromethyl)benzoyl)cyclohexane-1,3-dione","2(2nitro4(trifluoromethyl)benzoyl)cyclohexane1,3dione",NTBC,"2-(2-nitro-4-trifluoromethylbenzoy
l)-1,3-cyclohexanedione","2(2nitro4trifluoromethylbenzoyl)1,3cyclohexanedione","SC 0735","2-(2-Nitro-4-trifluoromethylbenzoyl)cyclohexane-1,3-dione","2(2Nitro4trifluoromethylbenzoyl)cyclohexane1,3dion
e",Nitisone,Nitisin,T1684}

> <pdid>
PD010088

> <targets>
{"4-hydroxyphenylpyruvate dioxygenase"}

> <classes>
{Others}

> <pubchem_cids>
{115355}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 25  0  0  1  0            999 V2000
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
    6.4430   -1.8404    0.0000 C   0  0
    7.0533   -0.4702    0.0000 O   0  0
    7.3249   -3.0538    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
  3 21  1  6
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22086

> <plate>
PLATE 002

> <well>
C5

> <supplier_cmpd_name>
CNV-1014802

> <ctcr_id>
12296

> <supplier_cmpd_id>
T2342

> <smiles>
C1C[C@H](N[C@H]1c1ccc(cc1)OCc1ccccc1F)C(=O)N

> <pd_targets>
{SCN7A,SCN3A,SCN5A,SCN1A,SCN2A,SCN4A,SCN10A,SCN8A,SCN9A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"sodium channel blocker"}

> <synonyms>
{NV101480,Raxatrigine,934240-30-9,934240309,Vixotrigine,CNV-1014802,CNV1014802,GSK1014802,GSK-1014802,BIIB074,UNII-QQS4J85K6Y,UNIIQQS4J85K6Y,"CNV 1014802","GSK 1014802",QQS4J85K6Y,BIIB-074,"Raxatrigin
e (GSK1014802)",GSK1014802(CNV1014802),(2S,5R)-5-(4-((2-fluorobenzyl)oxy)phen,5R)5(4((2fluorobenzyl)oxy)phen,T2342}

> <pdid>
PD016525

> <targets>
{"Sodium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{16046068}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  1  0            999 V2000
    2.6640   -0.1280    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.1962    1.5000    0.0000 N   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -6.4952    3.7500    0.0000 O   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    2.2500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.3326   -2.9571    0.0000 C   0  0
    1.8253   -3.1044    0.0000 C   0  0
    2.4266   -1.7302    0.0000 C   0  0  2  0  0  0
    3.8873   -1.3970    0.0000 C   0  0
    4.9070   -2.4971    0.0000 O   0  0
    4.3308    0.0368    0.0000 N   0  0
    5.7940    0.3705    0.0000 C   0  0
    6.8120   -0.7312    0.0000 C   0  0
    8.2751   -0.4006    0.0000 C   0  0
    8.7203    1.0318    0.0000 C   0  0
    7.7024    2.1336    0.0000 C   0  0
    6.2393    1.8029    0.0000 C   0  0
    5.2209    2.9054    0.0000 C   0  0
    5.6653    4.3380    0.0000 F   0  0
    3.7579    2.5743    0.0000 F   0  0
    4.2026    4.0067    0.0000 F   0  0
    9.2935   -1.5030    0.0000 C   0  0
    8.8492   -2.9357    0.0000 F   0  0
   10.7565   -1.1719    0.0000 F   0  0
   10.3119   -2.6043    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  1
  6 17  1  0
 17  2  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22087

> <plate>
PLATE 002

> <well>
C6

> <supplier_cmpd_name>
Dutasteride

> <ctcr_id>
7381

> <supplier_cmpd_id>
T1499

> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F

> <pd_targets>
{SRD5A2,SRD5A1,GLRA1,ABCB11,SRD5A3}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Transporter,Oxidoreductase,"Ligand-gated ion channel","Primary active transporter","Glycine receptor","ATP-binding cassette","ABCB subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels",Transporters,"1.-.-.- Oxidoreductases","Ligand-gated ion channels","ATP-binding cassette transporter family","Glycine receptors","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Neuronal System","Metabolism of lipids","Transmission across Chemical Synapses","Metabolism of steroids","Neurotransmitter receptors and postsynaptic signal transmission","Metabolism of s
teroid hormones","Bile acid and bile salt metabolism","Androgen biosynthesis","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{SRD5A1,SRD5A2,SRD5A3}

> <broad_moa>
{"5 alpha reductase inhibitor"}

> <synonyms>
{Avodart,164656-23-9,164656239,GG-745,GG745,"GI 198745",GI-198745,GI198745,UNII-O0J6XJN02I,UNIIO0J6XJN02I,C27H30F6N2O2,O0J6XJN02I,CHEMBL1200969,Avolve,CHEBI:521033,"Dutasteride, 99","GG 745",Duagen,"A
vodart (TN)",Avidart,"Dutasteride (USAN:INN:BAN)",NCGC00164571-,NCGC00164571,S1202,Dutasteride}

> <pdid>
PD000896

> <targets>
{"5-alpha Reductase"}

> <classes>
{}

> <pubchem_cids>
{6918296}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.8976   -0.7553    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -5.0972   -0.1561    0.0000 C   0  0
   -5.7073   -1.5264    0.0000 C   0  0
   -4.8256   -2.7399    0.0000 C   0  0
   -3.3339   -2.5831    0.0000 C   0  0
   -5.4333   -4.1122    0.0000 N   0  0
   -4.5494   -5.3252    0.0000 C   0  0
   -3.0579   -5.1658    0.0000 O   0  0
   -5.1570   -6.6975    0.0000 C   0  0
   -4.2753   -7.9111    0.0000 C   0  0
   -4.8854   -9.2814    0.0000 C   0  0
   -6.3772   -9.4383    0.0000 C   0  0
   -7.2589   -8.2248    0.0000 C   0  0
   -6.6488   -6.8544    0.0000 C   0  0
   -6.9872  -10.8086    0.0000 F   0  0
    6.3982   -4.6546    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22088

> <plate>
PLATE 002

> <well>
C7

> <supplier_cmpd_name>
LY344864

> <ctcr_id>
12060

> <supplier_cmpd_id>
T2344

> <smiles>
CN(C)[C@@H]1CCc2c(C1)c1c([nH]2)ccc(c1)NC(=O)c1ccc(cc1)F.Cl

> <pd_targets>
{HTR1F,HTR2A,HTR1A,HTR1E,HTR1D,HTR2B,HTR2C,HTR1B,HTR7}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","A
mine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{HTR1A,HTR1B,HTR1D,HTR1E,HTR1F,HTR2A,HTR2B,HTR2C,HTR7}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{186544-26-3,186544263,"LY 344864 HYDROCHLORIDE","LY 344864","LY-344864 Hydrochloride","LY344864 Hydrochloride","LY344864 HCl",1217756-94-9,1217756949,AOB1377,EX-A417,EXA417,SYN5199,HMS3413O04,HMS3677
O04,9747AA,ANW-62576,ANW62576,HY-13788B,HY13788B,AKOS016004319,AS-16558,AS16558,CS-0022459,CS0022459,J-011976,J011976,T2344,LY344864}

> <pdid>
PD012676

> <targets>
{5-HT1F}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{56972176}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   -6.4810   -3.6830    0.0000 C   0  0
   -6.4959   -5.1829    0.0000 C   0  0
   -5.2041   -5.9470    0.0000 N   0  0
   -5.2168   -7.4469    0.0000 C   0  0
   -3.9242   -8.2079    0.0000 C   0  0
   -2.6188   -7.4691    0.0000 N   0  0
   -1.3239   -8.2279    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2915   -5.2433    0.0000 N   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -2.6061   -5.9691    0.0000 C   0  0
   -3.8987   -5.2081    0.0000 C   0  0
    8.9969   -1.1213    0.0000 C   0  0
    8.9969   -2.6213    0.0000 S   0  0
    7.6976   -3.3708    0.0000 O   0  0
   10.2962   -3.3708    0.0000 O   0  0
    8.9969   -4.1213    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 24  1  0
 32 33  2  0
 33 20  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
  6 36  1  0
 36 37  1  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22089

> <plate>
PLATE 002

> <well>
C8

> <supplier_cmpd_name>
Abemaciclib

> <ctcr_id>
3149

> <supplier_cmpd_id>
T2381

> <smiles>
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2)CC1.CS(=O)(=O)O

> <pd_targets>
{CCNA2,CDK2,CCND3,CDK4,CDK6,CDK7,CDK1,GSC2,CCNT1,CDK9,CCNE1,REP,CCND1,KCNH2,CCNB1,CDK5,CDK5R1,CCNH,MNAT1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase CDK family
","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Anti-infective targets","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Po
tassium channels","Cyclin-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Voltage-gated potassium channels","CDK7 subfamily","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Muscle contraction","Infectious disease",Mitotic,"Cardiac conduction","HIV Infection","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","SARS-CoV Infecti
ons","Phase 3 - rapid repolarisation","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 Phase","SARS-CoV-2 Infection","Late Phase of HIV Life Cycle","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SARS-CoV-2 Genome Replication and Transcription","Transcription of the HIV genome","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","Replication of the SARS-CoV-2 genome","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint"
,"Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{1231930-82-7,1231930827,"Abemaciclib mesylate",LY2835219,"LY2835219 Mesylate","Abemaciclib methanesulfonate",UNII-KKT462Q807,UNIIKKT462Q807,"Abemaciclib (methanesulfonate)",KKT462Q807,"1231930-82-7 (
mesylate)","1231930827 (mesylate)","Abemaciclib (ly2835219)",bemaciclib,"LY-2835219 methanesulfonate","LY2835219 methanesulfonate",T3111,T2381,S7158,"abemaciclib mesylate",Abemaciclib}

> <pdid>
PD038907

> <targets>
{CDK4/6,CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71576678}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 21 24  0  0  0  0            999 V2000
    3.9907   -6.0749    0.0000 F   0  0
    3.2029   -4.7985    0.0000 C   0  0
    3.9144   -3.4780    0.0000 C   0  0
    3.1265   -2.2016    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.9157   -3.5662    0.0000 C   0  0
    1.7035   -4.8426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -0.4623    2.7009    0.0000 S   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6321   -2.2464    0.0000 C   0  0
   -3.1265   -2.2016    0.0000 C   0  0
   -3.9143   -3.4780    0.0000 C   0  0
   -3.2028   -4.7985    0.0000 N   0  0
   -1.7035   -4.8426    0.0000 C   0  0
   -0.9156   -3.5662    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22090

> <plate>
PLATE 002

> <well>
C9

> <supplier_cmpd_name>
SKF-86002

> <ctcr_id>
444

> <supplier_cmpd_id>
T2367

> <smiles>
Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4

> <pd_targets>
{MAPK11,MAPK12,MAPK13,MAPK14,CYP3A4,KDM4E,PTGS1,ALOX15,HPGD,LEF,HSD17B10,ALOX5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily","Epigenetic regulator","Cytochrome P450",Eraser,Oxidoreductase,Proteas
e,"Cytochrome P450 family 3","Lysine demethylase","Metallo protease","Cytochrome P450 family 3A","Jumonji domain-containing","Metallo protease MAE clan","Cytochrome P450 3A4","Metallo protease M34 fam
ily"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","CYP3 family","1.14.11.- Histone demethylases",Cyclooxygenase,"CMGC: Containing CDK",MAPK,GSK3,"CL
K families",Lipoxygenases,"Prostaglandin synthases","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System",Disease,"Metabolism of lipids","Innate Immune System","Infectious disease","Metabolism of amino acids and derivatives","Biosynthesis of specialized proresolving mediators (
SPMs)","Fatty acid metabolism","Toll-like Receptor Cascades","Uptake and actions of bacterial toxins","Branched-chain amino acid catabolism","Biosynthesis of DHA-derived SPMs","Arachidonic acid metabo
lism","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","Biosynthesis of maresins","Synthesis of Prostaglandins (PG) and Thromboxanes (TX
)","MyD88 cascade initiated on plasma membrane","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of maresin-like SPMs","MAP kinase activation","Biosynthesis of DPAn-3-d
erived protectins and resolvins","Biosynthesis of DPAn-3-derived 13-series resolvins","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ALOX5,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{KF8600,skf-86002,skf86002,72873-74-6,72873746,"Skf 86002","SK&F 86002",SKF86002,"6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole","6(4Fluorophenyl)2,3dihydro5(4pyridinyl)imidazo(
2,1b)thiazole","6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo(2,1-b)thiazole","6(4fluorophenyl)5(pyridin4yl)2,3dihydroimidazo(2,1b)thiazole",UNII-9R6QDF1UO7,UNII9R6QDF1UO7,9R6QDF1UO7,CHEMBL31
3417,4-(6-(,4(6(,T2367,"EMD 567305",SKF-86002,567305}

> <pdid>
PD003923

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5228}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    2.5895    6.0034    0.0000 C   0  0
    2.5843    7.5034    0.0000 C   0  0
    3.8807    8.2579    0.0000 C   0  0
    3.8755    9.7579    0.0000 Cl  0  0
    5.1824    7.5124    0.0000 C   0  0
    5.1876    6.0124    0.0000 C   0  0
    6.4915    5.2692    0.0000 N   0  0
    7.7875    6.0260    0.0000 C   0  0
    9.0907    5.2833    0.0000 O   0  0
    7.7797    7.5260    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 F   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 20 29  1  0
 29  1  1  0
  1 30  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22091

> <plate>
PLATE 002

> <well>
C10

> <supplier_cmpd_name>
BX-471

> <ctcr_id>
13575

> <supplier_cmpd_id>
T2375

> <smiles>
[C@@H]1(N(C(=O)COc2ccc(Cl)cc2NC(=O)N)CCN(Cc2ccc(F)cc2)C1)C

> <pd_targets>
{CCR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Chemokine receptor","CC chemokine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{CCR1}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{X47,217645-70-0,217645700,BX-471,BX471,"BX 471","BX-471 free base","BX471 free base",ZK-811752,ZK811752,"217645-70-0 (free base)","217645700 (free base)",BX-741,BX741,UNII-76K17ZG4ZN,UNII76K17ZG4ZN,7
6K17ZG4ZN,CHEMBL232656,CHEMBL535607,"BX-471free base","BX471free base",C21H24ClFN4O3,GTPL767,SCHEMBL4586646,AOB6547,DTXSID10176164,EX-A519,EXA519,3511AH,BDBM50,T2375}

> <pdid>
PD013010

> <targets>
{"human CCR1"}

> <classes>
{Immunology/Inflammation,Microbiology&Virology}

> <pubchem_cids>
{512282}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8532    1.3039    0.0000 C   0  0
   -7.3533    1.3092    0.0000 C   0  0
   -8.0988    2.6109    0.0000 C   0  0
   -7.3442    3.9073    0.0000 C   0  0
   -5.8443    3.9021    0.0000 C   0  0
   -5.0988    2.6004    0.0000 C   0  0
   -5.0894    5.1991    0.0000 C   0  0  1  0  0  0
   -5.8327    6.5021    0.0000 C   0  0  1  0  0  0
   -5.0762    7.7973    0.0000 C   0  0  2  0  0  0
   -3.5762    7.7897    0.0000 C   0  0  1  0  0  0
   -2.8328    6.4869    0.0000 C   0  0  2  0  0  0
   -3.5893    5.1917    0.0000 O   0  0
   -1.3319    6.4824    0.0000 C   0  0
   -0.5772    7.7787    0.0000 O   0  0
   -2.8196    9.0849    0.0000 O   0  0
   -5.8196    9.1001    0.0000 O   0  0
   -7.3327    6.5097    0.0000 O   0  0
   -8.1078    0.0128    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 15  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 21 23  1  1
 23 24  1  0
 20 25  1  6
 19 26  1  1
 18 27  1  6
 12 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22092

> <plate>
PLATE 002

> <well>
C11

> <supplier_cmpd_name>
Ipragliflozin

> <ctcr_id>
11123

> <supplier_cmpd_id>
T2385

> <smiles>
c1ccc2c(c1)cc(s2)Cc1c(ccc(c1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)F

> <pd_targets>
{SLC5A1,SLC5A2}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC05 family of sodium-dependent glucose transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A1 causes congenital glucose/galactose malabsorption (GGM)","Defective SLC5A2 causes renal glucosuria (GLY
S1)"}

> <broad_targets>
{SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{Ipragliflozin,761423-87-4,761423874,suglat,ASP1941,ASP-1941,UNII-3N2N8OOR7X,UNII3N2N8OOR7X,"Ipragliflozin (ASP1941)","Ipragliflozin (INN)",3N2N8OOR7X,CHEMBL2018096,"ASP 1941",ipragliflozin-L-proline,
ipragliflozinLproline,Tube104,SCHEMBL337645,C21H21FO5S,GTPL9394,CHEBI:134724,AMY38779,EX-,EX,T2385}

> <pdid>
PD056035

> <targets>
{SGLT2}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{10453870}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
 13 32  2  0
 32  8  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22093

> <plate>
PLATE 002

> <well>
D2

> <supplier_cmpd_name>
Vemurafenib

> <ctcr_id>
503

> <supplier_cmpd_id>
T2382

> <smiles>
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4)c1F

> <pd_targets>
{BRAF,MAP2K1,MAP2K2,ARAF,CHRM1,RAF1,KDR,CHRM3,MAP3K20,CHRM2,FECH,KRAS}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Unclassified protein",Kinase,"Family A G protein-coupled receptor","Protein Kinase","Small molecule receptor (family A GPCR)","TKL protein kinase group","STE protein kinas
e group","Monoamine receptor","TK protein kinase group","TKL protein kinase RAF family","STE protein kinase STE7 family","Acetylcholine receptor","Tyrosine protein kinase VEGFR family","TKL protein ki
nase MLK family","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","G protein-coupled receptors","3.6.5.2 Small monomeric GTPases","Receptor kinases","Acetylcholine receptors (muscarinic)","RAS subfamily","TKL: Tyrosine kinase
-like","TK: Tyrosine kinase","RAF family","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","MLK subfamil
y"}

> <pathway_reactome>
{"Signal Transduction",Disease,Metabolism,"Neuronal System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GP
CR","MAPK family signaling cascades","Metabolism of porphyrins","Transmission across Chemical Synapses","Signaling by NTRKs","Oncogenic MAPK signaling","GPCR ligand binding","MAPK1/MAPK3 signaling","S
ignaling by VEGF","Heme biosynthesis","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRK1 (TRKA)","Signaling by RAS mutants","Class A/1 (Rhodopsin-like receptors)","R
AF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","Signalling to ERKs","Signaling downstream of RAS mutants","Amine ligand-binding receptors","Negati
ve regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Prolonged ERK activation events","Muscarinic acetylcholine receptors","Negative feedback reg
ulation of MAPK pathway","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","ARMS-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{Vemurafenib,918504-65-1,918504651,PLX4032,Zelboraf,1029872-54-5,1029872545,PLX-4032,RG7204,"PLX 4032","RG 7204","Vemurafenib (PLX4032, RG7204)",RO5185426,"RO 5185426",UNII-207SMY3FQT,UNII207SMY3FQT,"
Vemurafenib (PLX4032)",RG-7204,207SMY3FQT,CHEBI:63637,MFCD18074504,NSC761431,Ve,T2382,761431,S1267,"NSC 761431",vemurafenib}

> <pdid>
PD003414

> <targets>
{Raf,"B-RafV600E kinase Inhibitor",Autophagy}

> <classes>
{BRAF inhibitor,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{42611257}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
  -14.8054    1.5994    0.0000 C   0  0
  -14.3471    0.1711    0.0000 N   0  0
  -15.3549   -0.9399    0.0000 C   0  0
  -14.8966   -2.3682    0.0000 C   0  0
  -13.4306   -2.6856    0.0000 N   0  0
  -12.9691   -4.1137    0.0000 C   0  0
  -11.5018   -4.4291    0.0000 C   0  0
  -10.4979   -3.3146    0.0000 C   0  0
   -9.0307   -3.6268    0.0000 C   0  0
   -8.5674   -5.0535    0.0000 C   0  0
   -7.1001   -5.3688    0.0000 N   0  0
   -6.6386   -6.7970    0.0000 C   0  0
   -7.6445   -7.9097    0.0000 O   0  0
   -5.1713   -7.1123    0.0000 C   0  0
   -4.7081   -8.5390    0.0000 C   0  0
   -3.2409   -8.8512    0.0000 C   0  0
   -2.2370   -7.7366    0.0000 C   0  0
   -0.7698   -8.0488    0.0000 C   0  0
   -2.7002   -6.3100    0.0000 C   0  0
   -4.1674   -5.9978    0.0000 C   0  0
   -1.6958   -5.1948    0.0000 C   0  0
   -0.6913   -4.0797    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -9.5715   -6.1680    0.0000 C   0  0
  -11.0386   -5.8558    0.0000 C   0  0
  -12.0431   -6.9709    0.0000 C   0  0
  -11.5808   -8.3979    0.0000 F   0  0
  -13.5102   -6.6582    0.0000 F   0  0
  -13.0476   -8.0849    0.0000 F   0  0
  -12.4228   -1.5745    0.0000 C   0  0
  -12.8811   -0.1462    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 23  1  0
 31 26  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22094

> <plate>
PLATE 002

> <well>
D3

> <supplier_cmpd_name>
Ponatinib

> <ctcr_id>
2107

> <supplier_cmpd_id>
T2372

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F)CC1

> <pd_targets>
{FGFR3,FGFR4,FGFR2,PDGFRA,ABL1,KIT,SRC,BCR,FGFR1,RIPK2,KDR,RET,FLT1,ABL2,LYN,PDGFRB,CDK8,CDK19,RIPK1,GSK3B,RIPK3,CCDC6,FLT3,TEK,LCK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase FGFR family","Tyrosine protein
 kinase PDGFR family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Src family","Atypical protein kinase BCR family","TKL protein kinase RIPK family","Tyrosine protein kinase VEGFR fam
ily","Tyrosine protein kinase Ret family","CMGC protein kinase CDK family","CMGC protein kinase GSK family","Tyrosine protein kinase Tie family","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Cyclin-de
pendent kinase (CDK) family","Glycogen synthase kinase (GSK) family","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Receptor interacting protein kinase (RIPK)
 family","CDK8 subfamily","GSK subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family","Src family","Type IV RTKs: 
VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Immune System","Developmental Biology",Metabolism,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kin
ases","Infectious disease","Innate Immune System","Nervous system development","Intracellular signaling by second messengers","Metabolism of lipids","MAPK family signaling cascades","Signaling by FGFR
 in disease","Signaling by FGFR","Signaling by PDGFR in disease","Leishmania infection","Signaling by KIT in disease","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by VEGF","Axon guida
nce","PIP3 activates AKT signaling","Signaling by NOTCH1 in Cancer","Regulation of lipid metabolism by PPARalpha","SARS-CoV Infections","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","HIV Inf
ection","Signaling by FGFR3 in disease","Signaling by FGFR4","Signaling by FGFR2 in disease","Drug resistance of PDGFR mutants","Parasite infection","Drug resistance of KIT mutants","Signaling by NTRK
1 (TRKA)","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","VEGFA-VEGFR2 Pathway","RET signaling","VEGF ligand-receptor interactions","Leishmania parasite growth and survival","Ne
gative regulation of the PI3K/AKT network","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","PPARA activates gene expression","Toll Like Receptor 4 (TLR4) Cascade","SARS-CoV-1 Infection","Insuli
n receptor signalling cascade","RAF/MAP kinase cascade","Host Interactions of HIV factors","Signaling by FGFR3 point mutants in cancer","Downstream signaling of activated FGFR4","FGFR2 mutant receptor
 activation","Imatinib-resistant PDGFR mutants","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","Signalling to ERKs","FGFR1 mutant receptor activation","MyD88 cascade initiated on plasma m
embrane","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection",PI5P,"PP2A and IER3 Regulate P
I3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","MyD88-independent TLR4 cascade","SARS-CoV-1 Genome Replication and Transcription","IRS-mediated signalling","The role of N
ef in HIV-1 replication and disease pathogenesis","FGFR3 mutant receptor activation","FRS-mediated FGFR4 signaling","Activated point mutants of FGFR2","FCGR3A-mediated phagocytosis","Signalling to RAS
","Signaling by activated point mutants of FGFR1","MAP kinase activation","FCGR3A-mediated IL10 synthesis","TRIF(TICAM1)-mediated TLR4 signaling","Replication of the SARS-CoV-1 genome","PI3K Cascade",
"Signaling by cytosolic FGFR1 fusion mutants","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signaling by activated point mutants of FGFR3","p38MAPK 
events","activated TAK1 mediates p38 MAPK activation","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{ABL1,BCR,FGFR1,FGFR2,FGFR3,FGFR4,FLT3,KDR,KIT,LCK,LYN,PDGFRA,RET,SRC,TEK}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","FLT3 inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{D09950,Q-4579,Q4579,AB01565847_03,AB0156584703,AB01565847-03,"AB01565847 03",Q198728,PONATINIB,943319-70-8,943319708,AP24534,"Ponatinib (AP24534)","AP 24534",Iclusig,AP-24534,UNII-4340891KFS,UNII4340
891KFS,AP24534(Ponatinib),CHEMBL1171837,CHEBI:78543,"943319-70-8 (free base)","943319708 (free base)",4340891KFS,C29H27F3N6O,"Ponatinib (USAN:INN)",T2372,758487,Ponatinib,S1490}

> <pdid>
PD004100

> <targets>
{"FGFR | FLT-3 | Src-bcr-Abl | VEGFR-",Flt,FGFR,VEGFR,Bcr-Abl,PDGFR,Autophagy,Src}

> <classes>
{Bcr-Abl inhibitor,Angiogenesis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{24826799}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8912   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -12.9883   -1.5272    0.0000 F   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
   -6.4964   -0.7598    0.0000 C   0  0
   -7.7931   -1.5140    0.0000 C   0  0
   -7.7884   -3.0140    0.0000 C   0  0
   -6.4871   -3.7599    0.0000 N   0  0
   -6.4824   -5.2599    0.0000 C   0  0
   -5.1904   -3.0059    0.0000 C   0  0
   -5.1950   -1.5059    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 14 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 23  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22095

> <plate>
PLATE 002

> <well>
D4

> <supplier_cmpd_name>
Pimavanserin

> <ctcr_id>
11124

> <supplier_cmpd_id>
T2076

> <smiles>
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1

> <pd_targets>
{HTR2C,HTR2A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"serotonin receptor inverse agonist"}

> <synonyms>
{Pimavanserin,706779-91-1,706779911,"706779 91 1",ACP-103,ACP103,"ACP 103",1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea,1(4Fluorobenzyl)3(4isobutoxybenzyl)1(1methylpiperidin
4yl)urea,"1 (4 Fluorobenzyl) 3 (4 isobutoxybenzyl) 1 (1 methylpiperidin 4 yl)urea",UNII-JZ963P0DIK,UNIIJZ963P0DIK,"UNII JZ963P0DIK","Pimavanserin free base",JZ963P0DIK,"706779-91-1 (free base)","70677
9911 (free base)","706779 91 1 (free base)","Pimavanserin (INN)",706782-28-7,706782287,"706782 28 7",Pimanavserin,methyltrimeth,T2076}

> <pdid>
PD008625

> <targets>
{5-HT2A}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{10071196}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2500    1.3674    0.0000 S   0  0
   -6.2544    0.2533    0.0000 C   0  0
   -7.7461    0.4110    0.0000 S   0  0
   -5.5052   -1.0462    0.0000 N   0  0
   -4.0378   -0.7353    0.0000 C   0  0
   -2.9178   -1.7330    0.0000 O   0  0
   -6.1165   -2.4169    0.0000 C   0  0
   -7.5877   -2.6828    0.0000 C   0  0
   -8.0938   -4.0948    0.0000 C   0  0
   -7.1241   -5.2392    0.0000 C   0  0
   -5.6481   -4.9715    0.0000 C   0  0
   -5.1420   -3.5595    0.0000 C   0  0
   -4.6778   -6.1165    0.0000 C   0  0
   -5.1831   -7.5288    0.0000 F   0  0
   -3.2020   -5.8483    0.0000 F   0  0
   -3.7075   -7.2603    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22096

> <plate>
PLATE 002

> <well>
D5

> <supplier_cmpd_name>
CFTRinh-172

> <ctcr_id>
7349

> <supplier_cmpd_id>
T2355

> <smiles>
OC(=O)c1ccc(cc1)\C=C/2SC(=S)N(C2=O)c3cccc(c3)C(F)(F)F

> <pd_targets>
{FFP,CFTR}

> <pathway_gtopdb>
{Enzyme,Transferase,"Ion channel","Other ion channel","Chloride channel","Cystic fibrosis transmembrane conductance regulator"}

> <pathway_chembl>
{"Ion channels","Other ion channels","Chloride channels",CFTR}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Aggrephagy}

> <broad_targets>
{CFTR}

> <broad_moa>
{"chloride channel blocker"}

> <synonyms>
{FTRINH17,"CFTRinh 172",CFTRinh-172,CFTRinh172,307510-92-5,307510925,C18H10F3NO3S2,"CFTR Inhibitor 172",CFTR(inh)-172,CFTR(inh)172,SCHEMBL1881897,CHEMBL1554655,HMS3413N04,HMS3677N04,2313AH,s7139,ZINC1
3829351,AKOS003140113,CCG-268754,CCG268754,SB19564,NCGC00165765-01,NCGC0016576501,"BB 0220685",SW219660-1,SW2196601,CFTR(,T2355,S7139}

> <pdid>
PD010602

> <targets>
{CFTR}

> <classes>
{}

> <pubchem_cids>
{1554210}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
   -2.6917   -6.3197    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 O   0  0
    3.8976    0.7554    0.0000 O   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.7558   -9.1703    0.0000 C   0  0
   -1.2885  -10.5957    0.0000 F   0  0
   -3.2239   -8.8628    0.0000 F   0  0
   -2.7564  -10.2879    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 10 21  1  0
 21 22  2  0
 21 23  1  0
  3 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  2  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22097

> <plate>
PLATE 002

> <well>
D6

> <supplier_cmpd_name>
GSK-2636771

> <ctcr_id>
257

> <supplier_cmpd_id>
T2073

> <smiles>
Cc1c(Cn2c(C)nc3c(cc(cc23)N4CCOCC4)C(=O)O)cccc1C(F)(F)F

> <pd_targets>
{PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Insulin receptor","Insulin receptor signalling cascade","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
{PIK3CB}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{HMS3749O03,GSK2636771,1372540-25-4,1372540254,GSK-2636771,UNII-DW94IAT0LS,UNIIDW94IAT0LS,DW94IAT0LS,"GSK 2636771","1372540-25-4 (free base)","1372540254 (free base)",cc-414,cc414,MLS006011177,GTPL796
7,SCHEMBL1280998,CHEMBL3188551,DTXSID10160124,EX-A434,EXA434,QCR-187,QCR187,HMS3653H17,HMS3673E13,AMY24240,AOB87319,T2073,17380,S8002}

> <pdid>
PD003642

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{56949517}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    9.0905    0.7779    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.2318    0.0194    0.0000 C   0  0
   -5.6713    0.4410    0.0000 C   0  0
   -6.7561   -0.5950    0.0000 C   0  0
   -8.1965   -0.1732    0.0000 S   0  0
   -8.5521    1.2841    0.0000 O   0  0
   -9.2810   -1.2094    0.0000 O   0  0
   -9.6362    0.2477    0.0000 C   0  0
   -6.4014   -2.0524    0.0000 C   0  0
   -4.9619   -2.4740    0.0000 C   0  0
   -4.6067   -3.9313    0.0000 F   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    7.7802    3.0220    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
    9.0685    5.2795    0.0000 C   0  0
   10.3787    3.0363    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 20 25  1  0
 25 26  2  0
 26 17  1  0
 26 27  1  0
  6 28  1  0
 28 29  1  0
 29  3  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22098

> <plate>
PLATE 002

> <well>
D7

> <supplier_cmpd_name>
APD 668

> <ctcr_id>
11705

> <supplier_cmpd_id>
T2088

> <smiles>
O=C(N1CCC(Oc2ncnc3c2cnn3c2ccc(S(=O)(=O)C)cc2F)CC1)OC(C)C

> <pd_targets>
{GPR119,CYP2C9,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor","Cytochrome P450","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","Pota
ssium channels","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","Voltage-gated potassium channel","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Voltage-gated ion channels","Orphan and other 7TM receptors","CYP2 family: drug metabolising subset","Potassium chann
els","Class A Orphans","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Muscle contraction","Peptide hormone metabolism","Biological oxidations","Cardiac conduction","Incretin synthesis",secretion,"and inactivation","Phase I - Functio
nalization of compounds","Phase 3 - rapid repolarisation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{GPR119}

> <broad_moa>
{"glucose dependent insulinotropic receptor agonist"}

> <synonyms>
{APD668,832714-46-2,832714462,"APD 668",APD-668,CHEMBL1775179,SCHEMBL389323,AOB6271,HMS3740O19,AMY10821,BCP10207,EX-A1795,EXA1795,BDBM50343442,MFCD12032117,s6746,ZINC68266967,AKOS026750346,CS-3252,CS3
252,SB16858,NCGC00386765-03,NCGC0038676503,DA-35323,DA35323,HY-15565,HY15565,"JNJ 28630368",JNJ-286303,JNJ286303,T2088}

> <pdid>
PD012556

> <targets>
{GPR119,Cytochrome P450,Potassium Channel}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{11705608}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 42  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -4.2128    0.7135    0.0000 C   0  0
   -5.7049    0.8679    0.0000 C   0  0
   -6.3128   -0.5034    0.0000 N   0  0
   -1.2962   -3.7484    0.0000 F   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 S   0  0
    2.5550    4.4193    0.0000 C   0  0
    4.0558    4.4171    0.0000 N   0  0
    4.8104    5.7135    0.0000 C   0  0
    6.3104    5.7083    0.0000 C   0  0
    7.0559    4.4067    0.0000 N   0  0
    6.3014    3.1102    0.0000 C   0  0
    4.8014    3.1155    0.0000 C   0  0
    8.5567    4.3984    0.0000 C   0  0
    9.3008    3.0950    0.0000 C   0  0
   10.5494    2.4154    0.0000 C   0  0
    9.2451    1.6745    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  8 16  1  0
  3 17  1  0
 17 18  2  0
 18 19  1  0
 19  2  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
  1 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22099

> <plate>
PLATE 002

> <well>
D8

> <supplier_cmpd_name>
PI3065

> <ctcr_id>
11407

> <supplier_cmpd_id>
T2083

> <smiles>
c1(c2c(nc(n1)c1c(ccc3c1cc[nH]3)F)cc(s2)CN1CCN(CC1)CC1CC1)N1CCOCC1

> <pd_targets>
{PIK3CA,PIK3R1,PIK3CB,PIK3CD}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Signaling by Interleukins","Insulin receptor sign
alling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","IRS-mediated signalling","Interleukin receptor SHC signaling","PI3K Cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PI-3065,PI3065,955977-50-1,955977501,"PI 3065",CHEMBL4450504,GTPL8242,SCHEMBL2468696,EX-A531,EXA531,AOB87791,BCP12801,BDBM50507818,MFCD28167771,s7623,AKOS025404833,ZINC144899724,CCG-269751,CCG269751,
LM-3414,LM3414,PI-3065|PI3065,PI3065|PI3065,NCGC00386429-03,NCGC0038642903,AC-30278,AC30278,AK174780,AS-55952,AS55952,DA-40130,DA40130,H,T2083}

> <pdid>
PD013000

> <targets>
{PI3K,DNA-PK,mTOR,p110¦Á,p110¦Â,p110¦Ä}

> <classes>
{"DNA Damage/DNA Repair","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{24937012}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4811    5.2598    0.0000 N   0  0
   -5.1777    6.0039    0.0000 C   0  0
   -3.8826    5.2472    0.0000 O   0  0
   -5.1695    7.5047    0.0000 N   0  0
   -3.8661    8.2488    0.0000 C   0  0
   -3.7179    9.7286    0.0000 C   0  0
   -2.2486   10.0303    0.0000 C   0  0
   -1.5076    8.7261    0.0000 O   0  0
   -2.5190    7.6184    0.0000 N   0  0
   -1.6297   11.3948    0.0000 C   0  0
   -0.1369   11.5408    0.0000 C   0  0
   -0.7567   10.1750    0.0000 C   0  0
   -2.5027   12.6156    0.0000 C   0  0
   -1.8831   13.9817    0.0000 F   0  0
   -3.9956   12.4696    0.0000 F   0  0
   -3.3758   13.8354    0.0000 F   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 15 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22100

> <plate>
PLATE 002

> <well>
D9

> <supplier_cmpd_name>
CEP-32496

> <ctcr_id>
6980

> <supplier_cmpd_id>
T2070

> <smiles>
COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC

> <pd_targets>
{BRAF,CYP2C19,SMO,RAF1,ABL1,MAP2K1,EGFR,JAK2,KDR,PDGFRB,EPHA2,MET,CSF1R,KIT,MAP2K2,LCK,RET}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Cytochrome P450","Frizzled family G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Smoothened receptor (frizzled family GPCR)","TKL protein 
kinase group","Cytochrome P450 family 2C","TK protein kinase group","STE protein kinase group","TKL protein kinase RAF family","Cytochrome P450 2C19","Tyrosine protein kinase Abl family","STE protein 
kinase STE7 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase E
ph family","Tyrosine protein kinase Met family","Tyrosine protein kinase Src family","Tyrosine protein kinase Ret family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CYP2 family: drug metabolising subset","Class Frizzled GPCRs","STE: 
Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE7 family","RAF family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine k
inases (RTKs)","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Src family","Type XIV RTKs: RET"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Organelle biogenesis and maintenance",Disease,"Cell Cycle","Developmental Biology","Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Biolog
ical oxidations","Cilium Assembly","MAPK family signaling cascades","Infectious disease","Signaling by GPCR",Mitotic,"Intracellular signaling by second messengers","Nervous system development","RNA Po
lymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by NTRKs","Phase I - Functionalization of compounds","Cargo trafficking to the 
periciliary membrane","MAPK1/MAPK3 signaling","Leishmania infection","GPCR downstream signalling","Mitotic G1 phase and G1/S transition","Signaling by VEGF","PIP3 activates AKT signaling","Axon guidan
ce","Generic Transcription Pathway","Signaling by KIT in disease","HIV Infection","Signaling by NTRK1 (TRKA)","Cytochrome P450 - arranged by substrate type","BBSome-mediated cargo-targeting to cilium"
,"RAF/MAP kinase cascade","Parasite infection","G alpha (q) signalling events","G1 Phase","VEGFA-VEGFR2 Pathway","Negative regulation of the PI3K/AKT network","EPH-Ephrin signaling","Semaphorin intera
ctions","Transcriptional Regulation by VENTX","Drug resistance of KIT mutants","Host Interactions of HIV factors","RET signaling","Signalling to ERKs",Xenobiotics,"Negative regulation of MAPK pathway"
,"Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","VEGFR2 mediated cell proliferation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","
EPHA-mediated growth cone collapse","Sema4D in semaphorin signaling","Dasatinib-resistant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesis","Prolonged ERK activation events"
,"CYP2E1 reactions","Negative feedback regulation of MAPK pathway","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D mediated inhibition of cell attachment and migration","Nef-m
ediates down modulation of cell surface receptors by recruiting them to clathrin adapters","ARMS-mediated activation","Frs2-mediated activation","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{BRAF,RAF1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{EP3249,CEP-32496,CEP32496,1188910-76-0,1188910760,Agerafenib,"CEP 32496",RXDX-105,RXDX105,UNII-78I4VEX88N,UNII78I4VEX88N,"1188910-76-0 (free base)","1188910760 (free base)",78I4VEX88N,CHEMBL2029988,"
RXDX-105 (CEP-32496)","RXDX105 (CEP32496)","Rxdx 105","CEP-32496 free base","CEP32496 free base","CEP-32496 (free base)","CEP32496 (free base)",GTPL7880,SCHEMBL1015932,HMS3653J1,T2070,S8015}

> <pdid>
PD010266

> <targets>
{Raf,CSF-1R}

> <classes>
{MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{56846693}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    7.7054  -12.2661    0.0000 C   0  0
    7.2024  -10.8529    0.0000 N   0  0
    8.1745   -9.7095    0.0000 C   0  0  2  0  0  0
    7.6712   -8.2956    0.0000 C   0  0
    6.6876   -8.1152    0.0000 O   0  0
    8.6433   -7.1521    0.0000 N   0  0
    8.1401   -5.7382    0.0000 C   0  0  2  0  0  0
    6.6632   -5.4705    0.0000 C   0  0
    6.1574   -4.0584    0.0000 O   0  0
    5.6940   -6.6129    0.0000 N   0  0
    4.2151   -6.5101    0.0000 C   0  0  1  0  0  0
    3.6205   -7.8744    0.0000 C   0  0
    4.7579   -8.8522    0.0000 C   0  0
    6.0394   -8.0726    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 S   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    9.1109   -4.5936    0.0000 C   0  0
    8.6095   -3.1800    0.0000 C   0  0
    9.5830   -2.0388    0.0000 C   0  0
   11.0580   -2.3113    0.0000 C   0  0
   11.5595   -3.7250    0.0000 C   0  0
   10.5860   -4.8662    0.0000 C   0  0
    9.6499   -9.9800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 11 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
  3 35  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22101

> <plate>
PLATE 002

> <well>
D10

> <supplier_cmpd_name>
LCL161

> <ctcr_id>
11408

> <supplier_cmpd_id>
T2080

> <smiles>
CN[C@H](C(=O)N[C@H](C(=O)N1[C@@H](CCC1)c1nc(cs1)C(=O)c1ccc(cc1)F)C1CCCCC1)C

> <pd_targets>
{XIAP,BIRC2,BIRC3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme}

> <pathway_chembl>
{"Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{"Programmed Cell Death","Immune System",Apoptosis,"Innate Immune System","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascades","Apoptotic factor-mediated response","Toll Like Receptor 4 (TL
R4) Cascade","Cytochrome c-mediated apoptotic response","MyD88-independent TLR4 cascade","Formation of apoptosome","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of the apoptosome activity","IKK c
omplex recruitment mediated by RIP1"}

> <broad_targets>
{BIRC2,XIAP}

> <broad_moa>
{"XIAP inhibitor"}

> <synonyms>
{LCL161,1005342-46-0,1005342460,LCL-161,"LCL 161",UNII-6TNS415Y3P,UNII6TNS415Y3P,6TNS415Y3P,CHEMBL2431768,NVP-LCL161,NVPLCL161,C26H33FN4O3S,GTPL7912,SCHEMBL1275369,AOB4073,EX-A533,EXA533,2508AH,BDBM50
441356,MFCD23160049,NSC772868,s7009,ZINC95929260,CCG-269696,CCG269696,CS-1630,CS1630,DB12085,NSC-772868,SB193,T2080}

> <pdid>
PD012566

> <targets>
{cIAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
{24737642}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    3.9068   -0.7607    0.0000 C   0  0
    2.6046   -1.5052    0.0000 O   0  0
    2.5973   -3.0060    0.0000 C   0  0
    3.8942   -3.7597    0.0000 C   0  0
    3.8899   -5.2597    0.0000 C   0  0
    2.5887   -6.0060    0.0000 C   0  0
    1.2918   -5.2523    0.0000 C   0  0
    1.2961   -3.7523    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1977   -2.9829    0.0000 N   0  0
   -5.1903   -1.4821    0.0000 C   0  0
   -6.4841   -0.7230    0.0000 C   0  0
   -6.4738    0.7769    0.0000 C   0  0
   -5.1696    1.5179    0.0000 C   0  0
   -3.8758    0.7590    0.0000 C   0  0
   -2.5693    1.4977    0.0000 N   0  0
   -1.2759    0.7365    0.0000 C   0  0
   -1.2888   -0.7634    0.0000 O   0  0
    0.0306    1.4752    0.0000 C   0  0
    1.3233    0.7144    0.0000 C   0  0
   -3.8861   -0.7410    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -5.2096   -5.9864    0.0000 C   0  0
   -5.2157   -7.4863    0.0000 F   0  0
   -6.5058   -5.2315    0.0000 F   0  0
   -6.5115   -6.7312    0.0000 F   0  0
    5.1874   -6.0137    0.0000 N   0  0
    6.4899   -5.2696    0.0000 C   0  0
    7.7856   -6.0253    0.0000 C   0  0
    7.7789   -7.5253    0.0000 N   0  0
    6.4766   -8.2695    0.0000 C   0  0
    5.1809   -7.5138    0.0000 C   0  0
    9.0738   -8.2841    0.0000 C   0  0
    9.0650   -9.7841    0.0000 O   0  0
   10.3774   -7.5422    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 20 26  2  0
 26 16  1  0
 14 27  2  0
 27 10  1  0
 13 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  5 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
 35 38  1  0
 38 39  2  0
 38 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22102

> <plate>
PLATE 002

> <well>
D11

> <supplier_cmpd_name>
Rociletinib

> <ctcr_id>
5014

> <supplier_cmpd_id>
T2369

> <smiles>
COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(=O)C

> <pd_targets>
{EGFR,ALK,ERBB2,ERBB3,ERBB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XIX RTKs: Leukocyte tyr
osine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Intracellular signaling by second messengers","GPCR downstream signalling","PIP3 activates AKT signaling","G alpha (q) signalling events","Negative regulati
on of the PI3K/AKT network","Gastrin-CREB signalling pathway via PKC and MAPK",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{NX41,Rociletinib,1374640-70-6,1374640706,CO-1686,CO1686,AVL-301,AVL301,CNX-419,CNX419,"CO-1686 (AVL-301)","CO1686 (AVL301)",UNII-72AH61702G,UNII72AH61702G,"Rociletinib (CO-1686, AVL-301)","Rociletini
b (CO1686, AVL301)",72AH61702G,CS-1631,CS1631,"Rociletinib (USAN:INN)","CO 1686",Tube721,"Rociletinib (USAN/INN)","Rociletinib; CO-1686","Rociletinib; CO1686",T2369,S7284}

> <pdid>
PD010366

> <targets>
{EGFR}

> <classes>
{Protein Tyrosine Kinase,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{57335384}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    0.1758  -10.9053    0.0000 C   0  0
    1.1762   -9.7876    0.0000 C   0  0
    2.6444  -10.0952    0.0000 C   0  0
    3.6448   -8.9775    0.0000 C   0  0
    3.1771   -7.5523    0.0000 C   0  0
    1.7090   -7.2447    0.0000 C   0  0
    0.7084   -8.3623    0.0000 C   0  0
   -0.7600   -8.0526    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6940   -6.3161    0.0000 C   0  0
   -3.6976   -7.4310    0.0000 C   0  0
   -5.1649   -7.1194    0.0000 C   0  0
   -6.1684   -8.2343    0.0000 F   0  0
   -5.6287   -5.6929    0.0000 C   0  0
   -4.6252   -4.5780    0.0000 C   0  0
   -3.1580   -4.8896    0.0000 C   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -3.2299   -8.8602    0.0000 O   0  0
   -1.2966  -10.5966    0.0000 N   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.8356  -13.1405    0.0000 C   0  0
   -2.8394  -14.2551    0.0000 C   0  0
   -4.3066  -13.9430    0.0000 C   0  0
   -4.7699  -12.5163    0.0000 C   0  0
   -3.7660  -11.4018    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 13  1  0
 21 16  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22103

> <plate>
PLATE 002

> <well>
E2

> <supplier_cmpd_name>
IDH1-IN-1

> <ctcr_id>
11707

> <supplier_cmpd_id>
T2043

> <smiles>
Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cc(F)ccc1)C(=O)NC1CCCCC1

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DH1IN,"Mutant IDH1-IN-1","Mutant IDH1IN1",1355326-21-4,1355326214,IDH1-IN-1,IDH1IN1,MutantIDH1-IN-1,MutantIDH1IN1,SCHEMBL15118896,BCP13615,EX-A2197,EXA2197,AKOS026750325,AKOS032960453,CS-3552,CS3552,
NCGC00390604-01,NCGC0039060401,HY-12475,HY12475,B5852,T2043}

> <pdid>
PD015860

> <targets>
{"mutant IDH1 R132H"}

> <classes>
{Metabolism}

> <pubchem_cids>
{89696514}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 N   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 F   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18  8  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22104

> <plate>
PLATE 002

> <well>
E3

> <supplier_cmpd_name>
SB202190

> <ctcr_id>
90

> <supplier_cmpd_id>
T2301

> <smiles>
Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4

> <pd_targets>
{EGFR,MAPK11,MAPK14,ALDH1A1,HPGD,CYP2C9,CSNK1A1,MAPK10,RIPK2,TNIK,LEF,AMPC,BRD4,BRDT,TUBA1A,PRKACA,MAPK8,BRAF,CIT,CSNK1E,MAPK12,RPS6KA1,MAPK1,ACVR1B,GSK3B,MAPK9,RAF1,GAK,PRKACB,MAP2K2,ACVR2B,COQ8B,TSH
R,ROS1,HSD17B10,KDM4E,FRK,STK36,PTK6,MAPT,BLM,TTK,CYP2C19,THPO,CDC42BPG,EPHA7,RPS6KA6,STK32B,HTR2A,ERBB4,CSNK1A1L,NTRK3,CYP2D6,CYP3A4,LATS2,IGF1R,DDR1,DDR2,SLK,NLK,CSNK1D,NTRK2,GMNN,CYP1A2,TTBK1,LMNA,
NFKB1,EPHA6,MAPK13,CDC42BPB,TTBK2,ALOX5,CLK4,PRKD3,NFO,PMP22,ALOX15,MAP4K4,GCGR,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Structural protein","Membrane receptor","Other cytosolic protein","Unclassified protein","Other nuclear protein",Kinase,Oxidoreductase,"Cytochrome P450",Protease,Hydrol
ase,Reader,"Family A G protein-coupled receptor",Eraser,"Family B G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 2","Metallo protease",Bromodomain,"Peptide receptor (family A GPC
R)","Lysine demethylase","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Peptide receptor (family B GPCR)","TK protein kinase group","CMGC protein kina
se group","Cytochrome P450 family 2C","CK1 protein kinase group","TKL protein kinase group","STE protein kinase group","Metallo protease MAE clan","AGC protein kinase group","Other protein kinase grou
p","Atypical protein kinase group","Glycohormone receptor","Jumonji domain-containing","Monoamine receptor","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 family 1A","CAMK pr
otein kinase group","Glucagon-like receptor","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CK1 protein kinase CK1 family","TKL protein kinase RIPK fami
ly","STE protein kinase STE20 family","Metallo protease M34 family","AGC protein kinase PKA family","TKL protein kinase RAF family","AGC protein kinase DMPK family","AGC protein kinase RSK family","TK
L protein kinase STKR family","CMGC protein kinase GSK family","Other protein kinase NAK family","STE protein kinase STE7 family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Sev fam
ily","Tyrosine protein kinase Src family","Other protein kinase ULK family","Other protein kinase TTK family","Cytochrome P450 2C19","Tyrosine protein kinase Eph family","AGC protein kinase YANK famil
y","Serotonin receptor","Tyrosine protein kinase Trk family","Cytochrome P450 2D6","Cytochrome P450 3A4","AGC protein kinase NDR family","Tyrosine protein kinase InsR family","Tyrosine protein kinase 
DDR family","Cytochrome P450 1A1","CMGC protein kinase CLK family","CAMK protein kinase PKD family","Glucagon receptor","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","STE pro
tein kinase MSN subfamily","AGC protein kinase CRIK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 
subfamily","Atypical protein kinase ABC1-A subfamily","AGC protein kinase GEK subfamily","CK1 protein kinase CK1-a","STE protein kinase SLK subfamily","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Eicosanoid turnover","Cytochrome P450","Chromatin modifying enzymes","Bromodomain-containing proteins",Tubulins
,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Prostaglandin synthases","CYP2 family: drug metabolising subset","CK1: Case
in kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Enzymatic bromodomain-containing proteins","Non-enzymatic BRD containing proteins","AGC: Containing PKA",PKG,"PKC fam
ilies",Atypical,"Glycoprotein hormone receptors","1.14.11.- Histone demethylases","5-Hydroxytryptamine receptors","CYP3 family","CYP1 family",Lipoxygenases,"CAMK: Calcium/calmodulin-dependent protein 
kinases","Glucagon receptor family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Casein kinase 1 (CK1) family","TKL: Tyrosine kinase-like","STE20 family","Bromodomain kinas
e (BRDK) family","Protein kinase A (PKA) family","DMPK family","RSK family","Glycogen synthase kinase (GSK) family","Other protein kinases","STE7 family","ABC1 family","YANK family","NDR family","Tau 
tubulin kinase (TTBK) family","CLK family","Protein kinase D (PKD) family","Receptor tyrosine kinases (RTKs)","p38 subfamily","JNK subfamily","Receptor interacting protein kinase (RIPK) family","MSN s
ubfamily","RAF family","Other DMPK family kinases","RSK subfamily","ERK subfamily","Receptor serine/threonine kinase (RSTK) family","GSK subfamily","Numb-associated kinase (NAK) family","ABC1-B subfam
ily","Non-receptor tyrosine kinases (nRTKs)","Unc-51-like kinase (ULK) family","TTK family","GEK subfamily","SLK subfamily","nmo subfamily","Type I RTKs: ErbB (epidermal growth factor) receptor family
","Type I receptor serine/threonine kinases","Type II receptor serine/threonine kinases","Type XVII RTKs: ROS receptors","Src family","Type XIII RTKs: Ephrin receptor family","Type VII RTKs: Neurotrop
hin receptor/Trk family","Type II RTKs: Insulin receptor family","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Cellular responses to external stimuli","Cell Cycle","Developmental Biology","Vesicle-mediated transport","Neuronal System","DNA Repair",Hemo
stasis,"Extracellular matrix organization","Organelle biogenesis and maintenance","Signaling by GPCR","Innate Immune System","Biological oxidations","Metabolism of lipids","Diseases of signal transduc
tion by growth factor receptors and second messengers","Cellular responses to stress","Infectious disease",Mitotic,"Signaling by Receptor Tyrosine Kinases","Signaling by Rho GTPases","Signaling by NOD
AL","MAPK family signaling cascades","Membrane Trafficking","Intracellular signaling by second messengers","Metabolism of amino acids and derivatives","Transmission across Chemical Synapses","DNA Doub
le-Strand Break Repair","Platelet activation","signaling and aggregation","Nervous system development","Signaling by Hippo","Non-integrin membrane-ECM interactions","Signaling by WNT","Cytokine Signal
ing in Immune system","Cilium Assembly","GPCR downstream signalling","Toll-like Receptor Cascades","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)
","Signaling by WNT in cancer","Cellular Senescence","Uptake and actions of bacterial toxins","SARS-CoV Infections","Mitotic G2-G2/M phases","Signaling by NTRKs","RHO GTPase Effectors","Regulation of 
signaling by NODAL","MAPK1/MAPK3 signaling","trans-Golgi Network Vesicle Budding","DAG and IP3 signaling","Leishmania infection","Branched-chain amino acid catabolism","PIP3 activates AKT signaling","
Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission","Homology Directed Repair","Platelet Aggregation (Plug Formation)","Axon guidance","GPCR ligand 
binding","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Beta-catenin independent WNT signaling","M Phase","Signaling by Interleukins","Anchoring of the basal body to the plasma m
embrane","Sphingolipid metabolism","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Melanin biosynthesis","G alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Ethano
l oxidation","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Signaling by AMER1 mutants","Oxidative Stress Induced Senescence","Uptake and function of anthrax toxins
","Potential therapeutics for SARS","G2/M Transition","Signaling by NTRK1 (TRKA)","RHO GTPases activate CIT","SARS-CoV-1 Infection","RAF/MAP kinase cascade","Golgi Associated Vesicle Biogenesis","CaM 
pathway","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Activation of NMDA receptors and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Anne
aling (SSA)","EPH-Ephrin signaling","Class A/1 (Rhodopsin-like receptors)","Signaling by NTRK3 (TRKC)","IGF1R signaling cascade","Ca2+ pathway","G1/S Transition","Mitotic Metaphase and Anaphase","Inte
rleukin-1 family signaling","Biosynthesis of DPA-derived SPMs","Sphingolipid de novo biosynthesis","Gastrin-CREB signalling pathway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Bios
ynthesis of D-series resolvins",Xenobiotics,"Truncations of AMER1 destabilize the destruction complex","Centrosome maturation","Signalling to ERKs","SARS-CoV-1 Genome Replication and Transcription","N
egative regulation of MAPK pathway","Calmodulin induced events","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associated ev
ents in G1","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","EPHA-mediated growth cone collapse","Amine ligand-binding receptors","Activated NTRK3 signals through P
I3K","Biosynthesis of maresins","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Activation of the pre-replicative complex","Mitotic Anaphase","Interleukin-1 signaling","Biosynt
hesis of DPAn-3 SPMs","EGFR Transactivation by Gastrin","MAP kinase activation","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Prolonged ER
K activation events","Signalling to RAS","Replication of the SARS-CoV-1 genome","Negative feedback regulation of MAPK pathway","PKA-mediated phosphorylation of CREB","ADORA2B mediated anti-inflammator
y cytokines production","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Serot
onin receptors","Long-term potentiation","Biosynthesis of maresin-like SPMs","NGF-independant TRKA activation","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Nuclear Envelope (NE)
 Reassembly","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvins","MAPK targets/ Nuclear events m
ediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","p38MAPK events","PKA activation","Frs2-mediated activation","Pr
esynaptic phase of homologous DNA pairing and strand exchange","RSK activation","Initiation of Nuclear Envelope (NE) Reformation","Activation of the AP-1 family of transcription factors","CREB phospho
rylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,GSK3B,LCK,MAPK1,MAPK11,MAPK12,MAPK14,MAPK8,PRKCA,ROCK1,RPS6KB1,SGK1}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"SB 202190",152121-30-7,152121307,SB-202190,SB202190,FHPI,"SB202190 (FHPI)",4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole,4(4Fluorophenyl)2(4hydroxyphenyl)5(4pyridyl)1Himidazole,U
NII-PVX798P8GI,UNIIPVX798P8GI,4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole,4(4fluorophenyl)2(4hydroxyphenyl)5(4pyridyl)imidazole,CHEBI:79090,4-(4-(4-fluorophenyl),4(4(4fluorophenyl),T
2301,"EMD 559388",1264,EI-294,S1077,559388}

> <pdid>
PD002796

> <targets>
{"p38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{5169}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.2256   -4.6869    0.0000 C   0  0
    2.7071   -3.2793    0.0000 O   0  0
    3.6667   -2.1252    0.0000 C   0  0
    5.1442   -2.3838    0.0000 C   0  0
    6.1069   -1.2335    0.0000 C   0  0
    5.5920    0.1754    0.0000 C   0  0
    4.1145    0.4339    0.0000 C   0  0
    3.6002    1.8430    0.0000 F   0  0
    3.1484   -0.7186    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 N   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -5.6526   -0.2516    0.0000 N   0  0
   -5.9845   -1.7153    0.0000 C   0  0
   -7.4163   -2.1625    0.0000 C   0  0
   -7.7450   -3.6260    0.0000 C   0  0
   -6.6419   -4.6424    0.0000 C   0  0
   -6.9738   -6.1061    0.0000 C   0  0
   -5.8725   -7.1245    0.0000 O   0  0
   -8.4063   -6.5512    0.0000 O   0  0
   -5.2101   -4.1953    0.0000 C   0  0
   -4.1043   -5.2101    0.0000 O   0  0
   -2.6731   -4.7610    0.0000 C   0  0
   -4.8814   -2.7318    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -5.4558    0.0000 Cl  0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 18  1  0
 16 29  1  0
 29 30  2  0
 30 13  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 10  1  0
 37 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22105

> <plate>
PLATE 002

> <well>
E4

> <supplier_cmpd_name>
Alisertib

> <ctcr_id>
2437

> <supplier_cmpd_id>
T2241

> <smiles>
COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25

> <pd_targets>
{LRRK2,AURKA,NTRK1,PTK2,ERBB4,LCK,RPS6KA3,GRK5,FGFR1,AURKB,EPHA2,FLT1,PDPK1,NTRK2,FGFR3,ABL1,RET,SRC,KDR,FRK,GABRA1,ROS1,PLK4,LTK,LIMK1,PIM3,CSNK2A1,SRPK1,BLK,SLK,NTRK3,TNK2,BTK,INCENP,EGFR,ERBB2,CDK8
,PRKACA,FER,CLK4,BRSK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","TKL protein kinase group","Other protein kinase group","TK protein kinase group","AGC protein kinase group",
"CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TKL protein kinase LRRK family","Other protein kinase AUR family","Tyrosine protein kinase Trk family","Tyrosine pro
tein kinase Fak family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","AGC protein kinase RSK family","AGC protein kinase GRK family","Tyrosine protein kinase FGFR family"
,"Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase Abl family","Tyrosine protein kinase Ret family","Tyrosine pro
tein kinase Sev family","Other protein kinase PLK family","Tyrosine protein kinase Alk family","TKL protein kinase LISK family","CAMK protein kinase PIM family","Other protein kinase CK2 family","CMGC
 protein kinase SRPK family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Tec family","CMGC protein kinase CDK family","AGC protein kinase PKA family
","Tyrosine protein kinase Fer family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","AGC protein kinase RSK subfamily","AGC protein kinase GRK subfamily","TKL protein kinase LIM
K subfamily","STE protein kinase SLK subfamily","CMGC protein kinase CDK8 subfamily","CAMK protein kinase BRSK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","GABA<sub>A</sub> receptors","CAM
K: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TKL: Tyrosine kinase-like","Other
 protein kinases","TK: Tyrosine kinase","RSK family","G protein-coupled receptor kinases (GRKs)","PDK1 family","PIM family","SRPK family","STE20 family","Cyclin-dependent kinase (CDK) family","Protein
 kinase A (PKA) family","CLK family","CAMK-like (CAMKL) family","Leucine-rich repeat kinase (LRRK) family","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinase
s (nRTKs)","RSK subfamily","GRK4 subfamily","Polo-like kinase (PLK) family","LIM domain kinase (LISK) family","Casein kinase 2 (CK2) family","SLK subfamily","CDK8 subfamily","BRSK subfamily","Type VII
 RTKs: Neurotrophin receptor/Trk family","Fak family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Src family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XII
I RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Type XIX RTKs: Leukocyte ty
rosine kinase (LTK) receptor family","LIMK subfamily","Ack family","Tec family","Fer family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Neuronal System","Immune System","Cell Cycle","Developmental Biology","Signaling by Non-Receptor Tyrosine Kinases","RNA Polymerase II 
Transcription","Signaling by Receptor Tyrosine Kinases","Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Signaling by GPCR","Diseases of signal transduction by grow
th factor receptors and second messengers",Mitotic,"Nervous system development","Intracellular signaling by second messengers","Signaling by PTK6","Generic Transcription Pathway","Signaling by NTRKs",
"Leishmania infection","Neurotransmitter receptors and postsynaptic signal transmission","HIV Infection","Toll-like Receptor Cascades","GPCR downstream signalling","Signaling by FGFR in disease","M Ph
ase","Axon guidance","Signaling by VEGF","PIP3 activates AKT signaling","Mitotic G2-G2/M phases","Signaling by NOTCH1 in Cancer","Signaling by SCF-KIT","PTK6 promotes HIF1A stabilization","Transcripti
onal Regulation by TP53","Signaling by NTRK1 (TRKA)","Parasite infection","Activation of NMDA receptors and postsynaptic events","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade
","G alpha (q) signalling events","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","EPH-Ephrin signaling","VEGF ligand-receptor interactions","Signaling by FGFR3 in disease","RET signa
ling","VEGFA-VEGFR2 Pathway","PTEN Regulation","GABA receptor activation","G2/M Transition","Semaphorin interactions","Transcriptional regulation by RUNX1","Signaling by NTRK3 (TRKC)","Signaling by NO
TCH1 HD+PEST Domain Mutants in Cancer","Regulation of TP53 Activity","Signalling to ERKs","Leishmania phagocytosis","Post NMDA receptor activation events","The role of Nef in HIV-1 replication and dis
ease pathogenesis","MyD88 cascade initiated on plasma membrane","FGFR1 mutant receptor activation","Mitotic Anaphase","EPHA-mediated growth cone collapse","VEGF binds to VEGFR leading to receptor dime
rization","Activation of TRKA receptors","Signaling by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","Regulation of PTEN stability and activity","Centrosome maturation","Sema4D i
n semaphorin signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Activated NTRK3 signals through PI3K","Gastrin-CREB signalling pathway via PKC and MAPK","Constitutive Signa
ling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","Long-term potentiation","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","Signaling by activated point mutants of FGFR1","Separation of Sister Chromatids","Regulation of
 TP53 Expression and Degradation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the c
entrosome","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3","p38MAPK events","Loss of Nlp from mitotic centrosomes","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{Alisertib,1028486-01-2,1028486012,MLN8237,MLN-8237,"MLN8237 (Alisertib)","MLN 8237",UNII-T66ES73M18,UNIIT66ES73M18,CHEMBL483158,T66ES73M18,"Alisertib (USAN:INN)","Alisertib (MLN8237)","Alisertib (USA
N)","MLN8237,Alisertib",Kinome_3770,Kinome3770,Kinome-3770,"Kinome 3770",PubChem22398,"Alisertib; MLN8237",M,T2241,S1133,alisertib}

> <pdid>
PD003337

> <targets>
{Aurora,"Aurora Kinase",Apoptosis,Autophagy}

> <classes>
{Cell Cycle,Apoptosis,Autophagy,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{24771867}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    4.0524   -4.4203    0.0000 C   0  0
    2.5524   -4.4208    0.0000 C   0  0
    3.3030   -5.7195    0.0000 C   0  0
    1.8028   -5.7210    0.0000 C   0  0
    2.5528   -7.0201    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    0.6747    6.4839    0.0000 C   0  0
   -0.0778    5.1862    0.0000 C   0  0
    2.6084    5.9986    0.0000 C   0  0
    3.9061    5.2463    0.0000 C   0  0
    5.2064    5.9941    0.0000 C   0  0
    5.2090    7.4941    0.0000 C   0  0
    6.3251    8.4951    0.0000 O   0  0
    5.7173    9.8665    0.0000 C   0  0
    7.2171    9.8414    0.0000 F   0  0
    4.9504   11.1556    0.0000 F   0  0
    4.2253    9.7123    0.0000 O   0  0
    3.9113    8.2463    0.0000 C   0  0
    2.6110    7.4986    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2443   -5.8182    0.0000 O   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.7603   -8.0518    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 14  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 20  1  0
 26 27  2  0
 27 17  1  0
 10 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31  8  1  0
 31 32  1  0
 32  6  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22106

> <plate>
PLATE 002

> <well>
E5

> <supplier_cmpd_name>
VX661

> <ctcr_id>
6875

> <supplier_cmpd_id>
T2263

> <smiles>
CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4)c(F)cc2n1CC(O)CO

> <pd_targets>
{CFTR}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Chloride channel","Cystic fibrosis transmembrane conductance regulator"}

> <pathway_chembl>
{"Ion channels","Other ion channels","Chloride channels",CFTR}

> <pathway_reactome>
{Autophagy,Macroautophagy,"Selective autophagy",Aggrephagy}

> <broad_targets>
{}

> <broad_moa>
{"CFTR channel agonist"}

> <synonyms>
{"Tezacaftor (Racemate)",SCHEMBL322363,HMS3652D20,HMS3748O05,AKOS026750399,NCGC00389346-01,NCGC0038934601,1226709-85-8,1226709858,DA-47741,DA47741,CS-0009162,CS0009162,FT-0772351,FT0772351,T2263,S7059
,VX661,VX-661}

> <pdid>
PD010638

> <targets>
{CFTR}

> <classes>
{"Transmembrane Transporters"}

> <pubchem_cids>
{46199801}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5988   -1.5004    0.0000 C   0  0
    3.8978   -2.2504    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 S   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8201    4.6575    0.0000 C   0  0  2  0  0  0
   -6.3124    4.8094    0.0000 C   0  0
   -3.9423    5.8748    0.0000 C   0  0  1  0  0  0
   -4.5567    7.2441    0.0000 C   0  0
   -3.6789    8.4614    0.0000 N   0  0
   -4.1574    9.8696    0.0000 N   0  0
   -2.9452   10.7531    0.0000 C   0  0
   -1.7303    9.8733    0.0000 N   0  0
   -2.1917    8.4460    0.0000 C   0  0
   -3.0644    7.0911    0.0000 O   0  0
   -2.4492    5.7228    0.0000 C   0  0
   -1.8347    4.3545    0.0000 C   0  0
   -0.3424    4.2025    0.0000 C   0  0
    0.5353    5.4189    0.0000 C   0  0
   -0.0792    6.7872    0.0000 C   0  0
   -1.5715    6.9392    0.0000 C   0  0
    0.7985    8.0036    0.0000 F   0  0
   -2.4198    3.5435    0.0000 F   0  0
  1  2  3  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 16 23  1  1
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 25 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22107

> <plate>
PLATE 002

> <well>
E6

> <supplier_cmpd_name>
Isavuconazole

> <ctcr_id>
11126

> <supplier_cmpd_id>
T2305

> <smiles>
C(#N)c1ccc(cc1)c1nc(sc1)[C@H](C)[C@@](Cn1ncnc1)(O)c1c(ccc(c1)F)F

> <pd_targets>
{KCNH2,ERG11,CACNA1C,KCNJ6,KCNJ9,KCNJ11,KCNA5,KCND3,KCNQ1,SCN5A}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Voltage-gated ion channel","Cytochrome P450","Potassium channels","Cytochrome P450 family 51","Voltage-gated potassium channel","Cytochrome P450 family 51A","Cytochrome P450 51A
1","Voltage-gated calcium channel","Voltage-gated sodium channel","Inwardly rectifying potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels","Voltage-gated calcium channels","Voltage-gated sodium channels","Inwardly rectifying potassium cha
nnels"}

> <pathway_reactome>
{"Muscle contraction","Cardiac conduction","Phase 3 - rapid repolarisation","Developmental Biology","Neuronal System",Disease,"Nervous system development","Transmission across Chemical Synapses","Diso
rders of transmembrane transporters","Potassium Channels","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","ABC transporter disorders","Voltage gated Potassium channel
s","Phase 1 - inactivation of fast Na+ channels","Phase 2 - plateau phase","NCAM signaling for neurite out-growth","GABA receptor activation","Defective ABCC8 can cause hypo- and hyper-glycemias","L1C
AM interactions","NCAM1 interactions","GABA B receptor activation","Interaction between L1 and Ankyrins","Activation of GABAB receptors","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma sub
units"}

> <broad_targets>
{}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{Isavuconazole,241479-67-4,241479674,isavuconazol,"BAL 4815",BAL-4815,BAL4815,UNII-60UTO373KE,UNII60UTO373KE,"Isavuconazole (INN)",60UTO373KE,CHEBI:85979,1286730-05-9,1286730059,"Isavuconazole(BAL-481
5; RO-0094815)","Isavuconazole(BAL4815; RO0094815)",RO-0094815,RO0094815,Bal4815,isavuconazolum,"RO 0094815",BAL-8557(pro-drug),BAL8557(prodrug),SCHE,T2305}

> <pdid>
PD052298

> <targets>
{Antifungal}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{6918485}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 N   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 O   0  0
   -0.7464   -5.2884    0.0000 C   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
    2.6380   -3.3844    0.0000 O   0  0
    1.6387   -6.4949    0.0000 C   0  0
    3.1308   -6.3335    0.0000 C   0  0
    4.0175   -7.5444    0.0000 C   0  0
    5.5096   -7.3830    0.0000 C   0  0
    6.3957   -8.5933    0.0000 O   0  0
   -2.2359   -5.1116    0.0000 C   0  0
   -0.1138   -6.6485    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 19  1  0
 10 20  1  0
  3 21  1  0
 21 22  3  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22108

> <plate>
PLATE 002

> <well>
E7

> <supplier_cmpd_name>
RU58841

> <ctcr_id>
12607

> <supplier_cmpd_id>
T2236

> <smiles>
c1c(c(ccc1N1C(=O)C(N(C1=O)CCCCO)(C)C)C#N)C(F)(F)F

> <pd_targets>
{AR,PGR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormon
e receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX2","SUMO E3 ligases SUMOylate target proteins","RUNX2 regulates bone development","SUMOylation of intracellular receptors","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{154992-24-2,154992242,"RU 58841",RU-58841,RU58841,UNII-0D8FJQ0ADW,UNII0D8FJQ0ADW,0D8FJQ0ADW,CHEMBL9337,"PSK-3841; HMR-3841","PSK3841; HMR3841",PubChem22486,SCHEMBL1461459,BDBM25428,DTXSID20165781,EX-
A825,EXA825,BCPP000084,AMY39158,BCP02369,ZINC1538192,ABP000889,ANW-66315,ANW66315,MFCD00925776,s5285,AKOS015,T2236}

> <pdid>
PD012931

> <targets>
{Androgen Receptor}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{132981}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0134   -5.9950    0.0000 F   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0  2  0  0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
    8.9987   -0.7528    0.0000 C   0  0
    7.6987   -1.5028    0.0000 C   0  0
    6.3987   -0.7528    0.0000 C   0  0
    5.0994   -1.5024    0.0000 O   0  0
    6.3987    0.7472    0.0000 O   0  0
   10.2987   -1.5028    0.0000 C   0  0
   11.5980   -0.7532    0.0000 O   0  0
   10.2987   -3.0028    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 12 18  1  0
 18 19  3  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 24 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22109

> <plate>
PLATE 002

> <well>
E8

> <supplier_cmpd_name>
Trelagliptin succinate

> <ctcr_id>
11128

> <supplier_cmpd_id>
T2296

> <smiles>
Cn1c(=O)cc(n(c1=O)Cc1c(ccc(c1)F)C#N)N1CCC[C@H](C1)N.C(CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TRELAGLIPTIN SUCCINATE",1029877-94-8,1029877948,"Trelagliptin (succinate)","SYR 111472 succinate","SYR111472 SUCCINATE","SYR 472","1029877-94-8 (succinate)","1029877948 (succinate)",UNII-4118932Z90,
UNII4118932Z90,"SYR-472 succinate","SYR472 succinate",4118932Z90,"Trelagliptin succinate (USAN)",MFCD,T2296,"Trelagliptin succinate"}

> <pdid>

> <targets>
{DPP-4}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{44183569}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    7.7999   -3.0121    0.0000 C   0  0
    9.0950   -3.7689    0.0000 N   0  0
    9.0867   -5.2697    0.0000 C   0  0
   10.3832   -6.0242    0.0000 C   0  0
   10.3780   -7.5242    0.0000 C   0  0
    9.0764   -8.2697    0.0000 C   0  0
    7.7800   -7.5152    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2784   -8.2511    0.0000 F   0  0
    3.8762   -8.2589    0.0000 F   0  0
    2.5751   -9.0048    0.0000 F   0  0
   10.3984   -3.0249    0.0000 S   0  0
   11.7015   -2.2818    0.0000 C   0  0
   10.4067   -1.5249    0.0000 O   0  0
   11.6935   -3.7816    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22110

> <plate>
PLATE 002

> <well>
E9

> <supplier_cmpd_name>
PF 431396

> <ctcr_id>
4503

> <supplier_cmpd_id>
T2314

> <smiles>
CN(c1ccccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O

> <pd_targets>
{BRD4,PTK2,PTK2B,AURKA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Reader,Kinase,Bromodomain,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase Fak family","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Catalytic receptors","Enzymatic bromodomain-containing proteins","Receptor kinases","Bromodomain kinase (BRDK) family","TK: Tyrosine kinase","Other pr
otein kinases","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","Fak family"}

> <pathway_reactome>
{Disease,"Immune System","Gene expression (Transcription)","Infectious disease","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","SARS-CoV Infections","Leishmania infection","Si
gnaling by Interleukins","Generic Transcription Pathway","Potential therapeutics for SARS","Parasite infection","Interleukin-2 family signaling","Transcriptional Regulation by TP53","Leishmania phagoc
ytosis","Interleukin-2 signaling","Regulation of TP53 Activity","FCGR3A-mediated phagocytosis","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{PTK2,PTK2B}

> <broad_moa>
{"focal adhesion kinase inhibitor"}

> <synonyms>
{PF-431396,PF431396,"PF 431396",717906-29-1,717906291,CHEMBL472212,C22H21F3N6O3S,3fzr,"CID 11598628",SCHEMBL3144824,CHEBI:91388,AOB6096,DTXSID50469204,EX-A787,EXA787,SYN1063,BCPP000115,HMS3244D04,HMS3
244D08,HMS3244D12,HMS3295C21,HMS3750E11,BCP01974,2637AH,ABP00051,T2314,SY-PF431396}

> <pdid>
PD016438

> <targets>
{FAK,PYK2}

> <classes>
{}

> <pubchem_cids>
{11598628}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012   -3.0008    0.0000 O   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -2.6108   -6.0039    0.0000 F   0  0
   -7.8061   -5.9891    0.0000 N   0  0
   -7.8092   -7.4899    0.0000 C   0  0
   -6.5114   -8.2421    0.0000 O   0  0
   -9.1099   -8.2385    0.0000 C   0  0
  -10.4592   -7.6128    0.0000 N   0  0
  -11.4667   -8.7240    0.0000 N   0  0
  -10.7212  -10.0257    0.0000 C   0  0
   -9.2529   -9.7188    0.0000 C   0  0
   -8.1374  -10.7189    0.0000 O   0  0
   -8.4453  -12.1878    0.0000 C   0  0
   -7.3284  -13.1891    0.0000 C   0  0
  -12.9587   -8.5620    0.0000 C   0  0
  -13.7478   -9.8397    0.0000 C   0  0
  -15.2470   -9.7904    0.0000 C   0  0
  -15.9540   -8.4675    0.0000 C   0  0
  -15.1617   -7.1938    0.0000 C   0  0
  -13.6625   -7.2430    0.0000 C   0  0
  -12.8699   -5.9696    0.0000 C   0  0
  -17.4532   -8.4182    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    2.5951   -3.0031    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 35 36  1  0
 33 37  1  0
  2 38  1  0
 38 39  1  0
  1 40  1  0
 40 41  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22111

> <plate>
PLATE 002

> <well>
E10

> <supplier_cmpd_name>
LDC1267

> <ctcr_id>
12811

> <supplier_cmpd_id>
T2311

> <smiles>
c1(c(cc2c(c1)c(ccn2)Oc1ccc(cc1F)NC(=O)c1nn(cc1OCC)c1ccc(cc1C)F)OC)OC

> <pd_targets>
{TYRO3,MERTK,AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
{AXL,MERTK,TYRO3}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{LDC1267,1361030-48-9,1361030489,LDC-1267,CHEMBL3808844,SCHEMBL167963,GTPL8247,AOB87188,BCP14023,EX-A2265,EXA2265,BDBM50172075,s7638,AKOS026750422,ZINC113241878,CCG-270046,CCG270046,CS-3603,CS3603,SB1
9391,NCGC00386431-02,NCGC0038643102,AC-31422,AC31422,AK317101,AS-55927,AS55927,HY-12494,HY12494,A13003,Q27079711,R6H,T2311}

> <pdid>
PD012843

> <targets>
{"TAM Receptor",AXL,Mer,Tyro3}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{56847486}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
   10.3996   -1.4837    0.0000 C   0  0
    9.0990   -0.7364    0.0000 N   0  0
    9.0964    0.7636    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 F   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -1.3124    8.2450    0.0000 Cl  0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 O   0  0
   -2.6531   -3.1237    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
 13 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 12  1  0
 26 27  1  0
 27 28  2  0
 28 10  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22112

> <plate>
PLATE 002

> <well>
E11

> <supplier_cmpd_name>
Afatinib

> <ctcr_id>
1768

> <supplier_cmpd_id>
T2303

> <smiles>
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4

> <pd_targets>
{PHKG1,PHKG2,MAPK14,MAP2K5,TXK,EPHA6,BLK,MAPK9,DYRK2,EPHB6,ABL1,EGFR,ERBB2,STK10,FLT3,MET,AXL,CSNK1E,ERBB3,MAPK10,HIPK4,ERBB4,SLK,RPS6KA6,STK17A,GAK,SBK1,FRK,HCK,CIT,DYRK1A,DYRK1B,SRC,LCK,MKNK2,MKNK1,
IRAK1,RIPK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","STE protein kinase group","TK protein kinase group","CK1 protein kinase group","AGC prot
ein kinase group","Other protein kinase group","TKL protein kinase group","CAMK protein kinase PHk family","CMGC protein kinase MAPK family","STE protein kinase STE7 family","Tyrosine protein kinase T
ec family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","CMGC protein kinase DYRK family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","STE p
rotein kinase STE20 family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Axl family","CK1 protein kinase CK1 family","AGC protein kinase RSK fam
ily","CAMK protein kinase DAPK family","Other protein kinase NAK family","Other protein kinase NKF1 family","AGC protein kinase DMPK family","CAMK protein kinase MAPKAPK family","TKL protein kinase IR
AK family","TKL protein kinase RIPK family","CMGC protein kinase p38 subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase SLK subfamily","CMGC prote
in kinase HIPK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7",
"Sterile 11","Sterile 20 kinases","Receptor kinases","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Phosphorylase kinase (PHK) family","Mitogen-activated protein kinases (MAP kinases
)","STE7 family","TK: Tyrosine kinase","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Casein kinase 1 (CK1) family","RSK family","Death-associated kinas
e (DAPK) family","Other protein kinases","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Receptor ty
rosine kinases (RTKs)","JNK subfamily","Dyrk2 subfamily","SLK subfamily","HIPK subfamily","RSK subfamily","Numb-associated kinase (NAK) family","NKF1 family","Other DMPK family kinases","Dyrk1 subfami
ly","MKN subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Receptor interacting protein kinase (RIPK) family","Tec family","Type XIII RTKs: Ephrin receptor family","Src family","Abl
 family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTK
s: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Developmental Biology","Gene expression (Transcription)",Disease,"Cell Cycle","Neuronal System","Vesicle-mediated transport","Metabolism of carbohydr
ates","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","RNA Polymerase II Transcription","Infectious disease","Signaling by GPCR",Mitotic,"Intracellular sig
naling by second messengers","Transmission across Chemical Synapses","Membrane Trafficking","Signaling by Rho GTPases","Glycogen metabolism","Toll-like Receptor Cascades","Signaling by NTRKs","Fc epsi
lon receptor (FCERI) signaling","Axon guidance","Generic Transcription Pathway","Leishmania infection","GPCR downstream signalling","Neutrophil degranulation","Signaling by Insulin receptor","Signalin
g by VEGF","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Neurotransmitter receptors and postsynaptic signal transmission","trans-Golgi Network Vesicle Budding","HIV Infection","RHO GTPase E
ffectors","Mitotic G1 phase and G1/S transition","Signaling by FGFR","Glycogen breakdown (glycogenolysis)","Toll Like Receptor 5 (TLR5) Cascade","Signaling by NTRK1 (TRKA)","FCERI mediated Ca+2 mobili
zation","EPH-Ephrin signaling","Transcriptional regulation by RUNX1","Transcriptional Regulation by TP53","Parasite infection","G alpha (q) signalling events","Semaphorin interactions","Insulin recept
or signalling cascade","VEGFA-VEGFR2 Pathway","G2/M Transition","Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynaptic events","Golgi Associated Vesicle Biogenesi
s","PTEN Regulation","Host Interactions of HIV factors","RHO GTPases activate CIT","G0 and Early G1","Signaling by FGFR4","MyD88 cascade initiated on plasma membrane","Signalling to ERK5","EPHA-mediat
ed growth cone collapse","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of TP53 Activity","EPHB-mediated forward signaling","Leishmania phagocytosis","Gastrin-CREB sign
alling pathway via PKC and MAPK","Sema4D in semaphorin signaling","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA receptor activation even
ts","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and disease pathogenesis","Signalling to ERKs","Negative regulation of FGFR4 signaling","MAP kinase activation","R
egulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","Sema4D med
iated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","CREB1 phosphorylation through NMDA receptor-mediated activat
ion of RAS signaling","Nef and signal transduction","Signalling to RAS","Long-term potentiation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Spry 
regulation of FGF signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Loss of Nlp from mitotic centrosomes","RSK activation","p38MAPK events","Nef Mediated CD4 Down-regulation","activat
ed TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{SCHEMBL185621,ANW-73780,ANW73780,ANW-74863,ANW74863,NCGC00185000-02,NCGC0018500002,NCGC00185000-03,NCGC0018500003,Q27166502,T2303,Afatinib,BIBW2992}

> <pdid>
PD003240

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{}

> <pubchem_cids>
{57519523}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 28  0  0  0  0            999 V2000
    3.9015    0.7475    0.0000 F   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 Cl  0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 N   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 25  9  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22113

> <plate>
PLATE 002

> <well>
F2

> <supplier_cmpd_name>
SD-208

> <ctcr_id>
757

> <supplier_cmpd_id>
T2109

> <smiles>
Fc1ccc(Cl)cc1c2nc(Nc3ccncc3)c4nccnc4n2

> <pd_targets>
{TGFBR1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Receptor serine/threonine kinase (RSTK) family","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGF-beta Receptor Complex in Cancer","Loss of Function of SMAD2/3 in Cancer","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer"}

> <broad_targets>
{TGFBR1}

> <broad_moa>
{"TGF beta receptor inhibitor"}

> <synonyms>
{SD-208,SD208,627536-09-8,627536098,"SD 208",2-(5-chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,2(5chloro2fluorophenyl)N(pyridin4yl)pteridin4amine,2-(5-chloro-2-fluorophenyl)-N-pyridin-4-ylp
teridin-4-amine,2(5chloro2fluorophenyl)Npyridin4ylpteridin4amine,CHEMBL238125,MFCD11519969,2-(5-Chloro-2-fluorophenyl)pteridin-4-yl)pyridin-4-yl-amine,2(5Chloro2fluorophenyl)pteridin4yl)pyridin4ylamin
e,ALK5,T2109,3269}

> <pdid>
PD012771

> <targets>
{"TGF-beta Receptors","TGFbeta R1",TGFbR1,"TGF-² Receptor"}

> <classes>
{TGF-beta/Smad}

> <pubchem_cids>
{10316032}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 44 47  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -2.6004   -3.0073    0.0000 C   0  0
   -3.8978   -3.7617    0.0000 N   0  0
   -5.2524   -3.1476    0.0000 C   0  0  1  0  0  0
   -5.5630   -1.6801    0.0000 C   0  0
   -6.2503   -4.2674    0.0000 C   0  0  2  0  0  0
   -5.4937   -5.5626    0.0000 O   0  0
   -4.0281   -5.2432    0.0000 C   0  0
   -2.9024   -6.2346    0.0000 O   0  0
   -7.7437   -4.1182    0.0000 C   0  0
   -8.7044   -5.2636    0.0000 C   0  0
  -10.1815   -5.0026    0.0000 C   0  0
  -10.6940   -3.5928    0.0000 C   0  0
   -9.7294   -2.4441    0.0000 C   0  0
   -8.2522   -2.7052    0.0000 C   0  0
  -10.2421   -1.0336    0.0000 C   0  0
  -11.7191   -0.7716    0.0000 F   0  0
   -9.2771    0.1148    0.0000 F   0  0
  -10.7539    0.3764    0.0000 F   0  0
  -11.1467   -6.1519    0.0000 C   0  0
  -10.6351   -7.5619    0.0000 F   0  0
  -12.6237   -5.8903    0.0000 F   0  0
  -12.1119   -7.3001    0.0000 F   0  0
    0.0071   -7.5017    0.0000 C   0  0
    1.3069   -8.2504    0.0000 F   0  0
   -1.2909   -8.2533    0.0000 F   0  0
    0.0088   -9.0017    0.0000 F   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 20 24  1  6
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 13 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
  7 42  1  0
 42 43  1  0
 42 44  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22114

> <plate>
PLATE 002

> <well>
F3

> <supplier_cmpd_name>
Anacetrapib

> <ctcr_id>
7247

> <supplier_cmpd_id>
T1928

> <smiles>
COc1cc(F)c(cc1c2ccc(cc2CN3[C@@H](C)[C@H](OC3=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C

> <pd_targets>
{CETP}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Pore-forming toxins (proteins and peptides)"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Nuclear Receptors","NR1H2 and NR1H3-mediated signaling","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux"}

> <broad_targets>
{CETP}

> <broad_moa>
{"cholesteryl ester transfer protein inhibitor"}

> <synonyms>
{"NACETRAPIB (MK0859",Anacetrapib,875446-37-0,875446370,MK-0859,MK0859,"Anacetrapib (MK-0859)","Anacetrapib (MK0859)",UNII-P7T269PR6S,UNIIP7T269PR6S,P7T269PR6S,CHEMBL1800807,MFCD16294903,"MK 0859","An
acetrapib (USAN:INN)",AnacetrapibMK-0859/,AnacetrapibMK0859/,"Anacetrapib (JAN/USAN)",cc-77,cc77,"Anacetrapib - MK-0859","Anacetrapib  MK0859",MLS0,S2748}

> <pdid>
PD013008

> <targets>
{CETP}

> <classes>
{}

> <pubchem_cids>
{11556427}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
   -9.2190   18.6993    0.0000 C   0  0
   -9.2013   17.1994    0.0000 N   0  0
   -7.8932   16.4636    0.0000 C   0  0
   -6.6029   17.2285    0.0000 O   0  0
   -7.8755   14.9628    0.0000 C   0  0
   -6.5692   14.2256    0.0000 C   0  0
   -6.5545   12.7256    0.0000 C   0  0
   -5.2490   11.9853    0.0000 O   0  0
   -5.2365   10.4845    0.0000 C   0  0
   -3.9327    9.7426    0.0000 C   0  0
   -3.9233    8.2426    0.0000 C   0  0
   -5.2175    7.4845    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -7.8115    5.9678    0.0000 N   0  0
   -9.1053    5.2088    0.0000 C   0  0
   -9.0949    3.7089    0.0000 C   0  0
  -10.3887    2.9499    0.0000 F   0  0
   -7.7907    2.9679    0.0000 C   0  0
   -7.7773    1.4671    0.0000 N   0  0
   -6.4713    0.7276    0.0000 C   0  0
   -6.4556   -0.7724    0.0000 C   0  0
   -5.1489   -1.5089    0.0000 C   0  0
   -3.8577   -0.7454    0.0000 C   0  0
   -3.8733    0.7545    0.0000 C   0  0
   -2.5829    1.5210    0.0000 N   0  0
   -2.6006    3.0217    0.0000 C   0  0
   -3.9087    3.7559    0.0000 O   0  0
   -1.3103    3.7883    0.0000 C   0  0
   -1.3280    5.2882    0.0000 C   0  0
   -5.1800    1.4910    0.0000 C   0  0
   -6.4969    3.7269    0.0000 N   0  0
   -6.5213    8.2262    0.0000 C   0  0
   -6.5308    9.7262    0.0000 C   0  0
   -7.8461   11.9630    0.0000 C   0  0
   -9.1524   12.7003    0.0000 C   0  0
   -9.1671   14.2002    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 25 31  2  0
 31 21  1  0
 19 32  2  0
 32 14  1  0
 12 33  1  0
 33 34  2  0
 34  9  1  0
  7 35  2  0
 35 36  1  0
 36 37  2  0
 37  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22115

> <plate>
PLATE 002

> <well>
F4

> <supplier_cmpd_name>
CNX-774

> <ctcr_id>
1934

> <supplier_cmpd_id>
T2302

> <smiles>
CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1

> <pd_targets>
{ITK,BTK,EGFR,JAK3,BMX}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tec family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Type I RTKs: ErbB (epidermal growth f
actor) receptor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System",Disease,"Signal Transduction",Metabolism,"Adaptive Immune System","Infectious disease","Signaling by GPCR","Cytokine Signaling in Immune system","Metabolism of lipids","TCR signaling"
,"Leishmania infection","GPCR downstream signalling","Signaling by Interleukins","Phospholipid metabolism","Generation of second messenger molecules","Parasite infection","G alpha (q) signalling event
s","Interleukin-2 family signaling","PI Metabolism","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Interleukin-15 signaling","Synthesis of PIPs at the plasma membrane","
FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin"}

> <broad_targets>
{BTK}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{NX77,CNX-774,CNX774,1202759-32-7,1202759327,CHEMBL2216827,GTPL9266,SCHEMBL12519438,C26H22FN7O3,AMY9042,HMS3653K04,AOB87124,BCP09105,EX-A1309,EXA1309,2333AH,BDBM50403056,s7257,ZINC72317469,AKOS0251486
12,ACN-025764,ACN025764,CCG-269681,CCG269681,CS-1806,CS1806,SB17240,NCGC00386312-05,NCGC0038631205,AK474037,BS-144,BS144,T2302,S7257}

> <pdid>
PD010378

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{59174579}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0020   -3.0008    0.0000 C   0  0
   -1.3030   -3.7490    0.0000 N   0  0
   -2.6020   -2.9973    0.0000 C   0  0
   -2.6000   -1.4973    0.0000 O   0  0
   -3.9030   -3.7455    0.0000 C   0  0
   -5.2020   -2.9938    0.0000 N   0  0
   -5.3353   -1.5125    0.0000 C   0  0
   -6.8015   -1.1961    0.0000 C   0  0
   -7.5555   -2.4928    0.0000 N   0  0
   -6.5553   -3.6106    0.0000 C   0  0
   -6.8629   -5.0787    0.0000 C   0  0
   -1.3050   -5.2498    0.0000 C   0  0
   -0.0080   -6.0034    0.0000 C   0  0
   -0.0121   -7.5034    0.0000 C   0  0
   -1.3132   -8.2499    0.0000 C   0  0
   -2.6102   -7.4964    0.0000 C   0  0
   -3.9112   -8.2428    0.0000 F   0  0
   -2.6061   -5.9964    0.0000 C   0  0
    1.2970   -3.7525    0.0000 C   0  0
    1.2949   -5.2525    0.0000 O   0  0
    2.5980   -3.0043    0.0000 N   0  0
    3.8969   -3.7560    0.0000 C   0  0
    5.1983   -3.0101    0.0000 C   0  0
    6.4951   -3.7640    0.0000 C   0  0
    6.4905   -5.2640    0.0000 C   0  0
    5.1891   -6.0100    0.0000 C   0  0
    3.8924   -5.2561    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 19  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22116

> <plate>
PLATE 002

> <well>
F5

> <supplier_cmpd_name>
AGI-5198

> <ctcr_id>
1047

> <supplier_cmpd_id>
T2104

> <smiles>
Cc1ccccc1C(N(C(=O)Cn2ccnc2C)c3cccc(F)c3)C(=O)NC4CCCCC4

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI519,AGI-5198,AGI5198,1355326-35-0,1355326350,IDH-C35,IDHC35,"AGI-5198(IDH C35)","AGI5198(IDH C35)",CHEMBL2180727,"AGI-5198 (IDH-C35)","AGI5198 (IDHC35)",MLS006010252,GTPL9240,SCHEMBL15118942,C27H31
FN4O2,AOB5947,DTXSID30718166,EX-A171,EXA171,QCR-214,QCR214,HMS3653K15,HMS3865J13,"AGI 5198",AMY24200,BCP07382,BDBM50400272,T2104,S7185}

> <pdid>
PD010588

> <targets>
{Dehydrogenase,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{56645356}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 65 71  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5795   -7.5047    0.0000 C   0  0
   -3.8747   -8.2614    0.0000 C   0  0
   -3.8672   -9.7614    0.0000 C   0  0
   -2.5644  -10.5048    0.0000 C   0  0
   -1.2691   -9.7483    0.0000 C   0  0
   -1.2767   -8.2483    0.0000 C   0  0
   -2.5537  -12.0056    0.0000 C   0  0
   -3.8476  -12.7644    0.0000 O   0  0
   -1.2491  -12.7476    0.0000 N   0  0
   -1.2384  -14.2484    0.0000 S   0  0
   -2.5427  -13.5074    0.0000 O   0  0
   -2.5324  -15.0072    0.0000 O   0  0
    0.0661  -14.9904    0.0000 C   0  0
    0.0758  -16.4903    0.0000 C   0  0
    1.3797  -17.2319    0.0000 C   0  0
    2.6739  -16.4735    0.0000 C   0  0
    3.9769  -17.2182    0.0000 N   0  0
    3.9845  -18.7190    0.0000 C   0  0  2  0  0  0
    5.2867  -19.4651    0.0000 C   0  0
    6.5845  -18.7112    0.0000 C   0  0
    7.8867  -19.4573    0.0000 N   0  0
    9.1849  -18.7057    0.0000 C   0  0
   10.4849  -19.4541    0.0000 C   0  0
   10.4868  -20.9541    0.0000 O   0  0
    9.1887  -21.7057    0.0000 C   0  0
    7.8887  -20.9574    0.0000 C   0  0
    2.6868  -19.4729    0.0000 C   0  0
    1.3845  -18.7268    0.0000 S   0  0
    0.0868  -19.4807    0.0000 C   0  0
   -1.2158  -18.7369    0.0000 C   0  0
   -2.5113  -19.4930    0.0000 C   0  0
   -2.5042  -20.9930    0.0000 C   0  0
   -1.2017  -21.7368    0.0000 C   0  0
    0.0938  -20.9807    0.0000 C   0  0
    2.6642  -14.9735    0.0000 C   0  0
    1.3603  -14.2320    0.0000 C   0  0
    3.9590  -14.2147    0.0000 S   0  0
    3.9488  -12.7148    0.0000 O   0  0
    2.6550  -13.4734    0.0000 O   0  0
    5.2641  -14.9559    0.0000 C   0  0
    6.5582  -14.1975    0.0000 F   0  0
    5.2743  -16.4559    0.0000 F   0  0
    6.5681  -15.6973    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 Cl  0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 35  1  0
 32 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 30 49  1  0
 49 50  2  0
 50 27  1  0
 49 51  1  0
 51 52  2  0
 51 53  2  0
 51 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
  7 58  1  0
 58  2  1  0
  6 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 59  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22117

> <plate>
PLATE 002

> <well>
F6

> <supplier_cmpd_name>
Navitoclax

> <ctcr_id>
1167

> <supplier_cmpd_id>
T2101

> <smiles>
CC1(C)CCC(=C(CN2CCN(CC2)c3ccc(cc3)C(=O)N[S](=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc6ccccc6)c(c4)[S](=O)(=O)C(F)(F)F)C1)c7ccc(Cl)cc7

> <pd_targets>
{BCL2,BCL2L1,MCL1,BCL2L11,BCL2L2}

> <pathway_gtopdb>
{"Ion channel","Other cytosolic protein","Other ion channel","Miscellaneous ion channel","Bcl-2 family"}

> <pathway_chembl>
{"Other protein targets","B-cell lymphoma 2 (Bcl-2) protein family"}

> <pathway_reactome>
{"Immune System",Disease,"Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Nucleotide-binding domain","le
ucine rich repeat containing receptor (NLR) signaling pathways","FLT3 signaling in disease","Signaling by Interleukins",Inflammasomes,"Signaling by FLT3 ITD and TKD mutants","Interleukin-4 and Interle
ukin-13 signaling","The NLRP1 inflammasome","STAT5 activation downstream of FLT3 ITD mutants"}

> <broad_targets>
{BCL2,BCL2L1,BCL2L2}

> <broad_moa>
{"BCL inhibitor"}

> <synonyms>
{BT26,Navitoclax,923564-51-6,923564516,ABT-263,ABT263,"ABT 263","ABT-263 (Navitoclax)","ABT263 (Navitoclax)",UNII-XKJ5VVK2WD,UNIIXKJ5VVK2WD,"Navitoclax (ABT-263)","Navitoclax (ABT263)",XKJ5VVK2WD,C47H
55ClF3N5O6S3,CHEMBL443684,A-855071.0,A855071.0,"Navitoclax (USAN:INN)",navitoclaxum,"ABT-263 Navitoclax","ABT263 Navitoclax","ABT-263,Navitoclax","ABT263,Navitoclax",PubChe,T2101,S1001}

> <pdid>
PD003309

> <targets>
{BCL2 FAMILY,Bcl-2 Family}

> <classes>
{Apoptosis}

> <pubchem_cids>
{24978538}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.8177    0.1010    0.0000 F   0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  2  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    6.3028   -4.8211    0.0000 O   0  0
    5.3823   -0.4323    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
  5 16  1  1
 16 17  1  0
  2 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22118

> <plate>
PLATE 002

> <well>
F7

> <supplier_cmpd_name>
PSI6206

> <ctcr_id>
13542

> <supplier_cmpd_id>
T2117

> <smiles>
F[C@@]1([C@H](O)[C@H](O[C@H]1n1c(=O)[nH]c(=O)cc1)CO)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{863329-66-2,863329662,PSI-6206,PSI6206,2'-Deoxy-2'-fluoro-2'-C-methyluridine,2'Deoxy2'fluoro2'Cmethyluridine,Ro-2433,Ro2433,"Uridine, 2'-deoxy-2'-fluoro-2'-methyl-, (2'R)-","Uridine, 2'deoxy2'fluoro2
'methyl, (2'R)",(2'R)-2'-Deoxy-2'-fluoro-2'-methyl-uridine,(2'R)2'Deoxy2'fluoro2'methyluridine,UNII-44V7045CXS,UNII44V7045CXS,GS-331007,GS331007,(2'R)-2'-Deoxy-2'-fluoro-2'-methyluridine,C10H13FN2O5,T
2117}

> <pdid>
PD012617

> <targets>
{"HCV replicon"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{11311503}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    7.5955   -3.5619    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    7.1272   -2.1368    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    9.0651   -3.8660    0.0000 N   0  0
   10.0641   -2.7460    0.0000 C   0  0
   11.5338   -3.0502    0.0000 C   0  0
   12.5339   -1.9322    0.0000 C   0  0
   14.0021   -2.2392    0.0000 N   0  0
   14.4704   -3.6642    0.0000 C   0  0
   13.4704   -4.7823    0.0000 C   0  0
   12.0021   -4.4753    0.0000 C   0  0
   15.9394   -3.9714    0.0000 C   0  0
   16.9401   -2.8540    0.0000 F   0  0
   16.4072   -5.3966    0.0000 F   0  0
   17.4075   -4.2791    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17  8  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22119

> <plate>
PLATE 002

> <well>
F8

> <supplier_cmpd_name>
Pexidartinib

> <ctcr_id>
11948

> <supplier_cmpd_id>
T2115

> <smiles>
c1(ccc(cn1)Cc1c2c(ncc(c2)Cl)[nH]c1)NCc1cnc(cc1)C(F)(F)F

> <pd_targets>
{KDR,CSF1R,KIT,FLT3,NTRK3,LCK,FLT1,CDK19,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Trk family"
,"Tyrosine protein kinase Src family","CMGC protein kinase CDK family","CMGC protein kinase CDK8 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Cyclin-dependent kinase (CDK) family","Recepto
r tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","CDK8 subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rece
ptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Src family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,Metabolism,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor
 receptors and second messengers","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Signaling by VEGF","Generic Transcription Pathway","Signaling by KIT in di
sease","Signaling by Insulin receptor","Signaling by NTRKs","HIV Infection","Regulation of lipid metabolism by PPARalpha","PIP3 activates AKT signaling","VEGFA-VEGFR2 Pathway","Transcriptional Regulat
ion by VENTX","Drug resistance of KIT mutants","Insulin receptor signalling cascade","Signaling by NTRK3 (TRKC)","Host Interactions of HIV factors","VEGF ligand-receptor interactions","PPARA activates
 gene expression","Negative regulation of the PI3K/AKT network","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","IRS-mediated signalling","Activated NTRK3 signals through PI3K",
"The role of Nef in HIV-1 replication and disease pathogenesis","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","PI3K Cascade","Nef-mediates dow
n modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{CSF1R,FLT3,KIT}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{NSC800843,s7818,Pexidartinib,1029044-16-3,1029044163,"Pexidartinib (PLX3397)",PLX3397,PLX-3397,Turalio,UNII-6783M2LV5X,UNII6783M2LV5X,CML-261,CML261,CHEMBL3813873,6783M2LV5X,"1029044-16-3 (free base)
","1029044163 (free base)","Pexidartinib (INN)",pexidartinibum,"Pexidartinib (USAN)",Pexidartinib(PLX,T2115}

> <pdid>
PD012397

> <targets>
{CSF-1R,c-Kit,Kit,FLT3}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25151352}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    2.5608  -12.0027    0.0000 O   0  0
    2.5691  -10.5028    0.0000 C   0  0
    3.8725   -9.7587    0.0000 C   0  0
    3.8808   -8.2579    0.0000 N   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8978    3.7504    0.0000 C   0  0
    3.8987    5.2504    0.0000 F   0  0
    5.1966    3.0000    0.0000 F   0  0
    5.1972    4.4998    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
   10.1978   -3.3762    0.0000 Cl  0  0
    7.6978   -3.3762    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28 12  1  0
  7 29  1  0
 29 30  1  0
 30  4  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22120

> <plate>
PLATE 002

> <well>
F9

> <supplier_cmpd_name>
Flupenthixol dihydrochloride

> <ctcr_id>
11131

> <supplier_cmpd_id>
T2564

> <smiles>
OCCN1CCN(CCC=C2c3c(Sc4c2cccc4)ccc(C(F)(F)F)c3)CC1.Cl.Cl

> <pd_targets>
{CYP3A4,SIGMAR1,CYP2D6,DRD2,KCNK2,HTR2C,DRD5,ADRA2C,HTR1A,SLC22A1,CYP1A2,DRD3,NFKB1,THPO,TP53,MAPK1,CYP2C19,CHRM1,TSHR,HTR2A,WDR48,GMNN,PMP22,KMT2A,MEN1,LMNA,NFO,HTT,USP1,RORC,ALD,MAPT,DRD1,DRD4,FFP,M
TOR,ADRA1A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Transporter,"Other cytosolic protein","Unclassified protein","Transcription factor","Cytochrome P450","Family A G protein-coupled receptor","Voltage-gated ion
 channel","Electrochemical transporter",Kinase,"Cytochrome P450 family 3","Cytochrome P450 family 2","Small molecule receptor (family A GPCR)","Potassium channels","SLC superfamily of solute carriers"
,"Cytochrome P450 family 1","Protein Kinase","Peptide receptor (family A GPCR)","Cytochrome P450 family 3A","Cytochrome P450 family 2D","Monoamine receptor","Two-pore domain potassium channel","SLC22 
family of organic cation and anion transporters","Cytochrome P450 family 1A","CMGC protein kinase group","Cytochrome P450 family 2C","Glycohormone receptor","Cytochrome P450 3A4","Cytochrome P450 2D6"
,"Dopamine receptor","Serotonin receptor","Adrenergic receptor","Cytochrome P450 1A1","CMGC protein kinase MAPK family","Cytochrome P450 2C19","Acetylcholine receptor","CMGC protein kinase ERK1","Epig
enetic regulator","Other nuclear protein",Reader,Hydrolase,Protease,"Nuclear receptor",Transferase,Bromodomain,"Cysteine protease","Nuclear hormone receptor subfamily 1","Cysteine protease CA clan","N
uclear hormone receptor subfamily 1 group F","Atypical protein kinase group","Cysteine protease C19 family","Nuclear hormone receptor subfamily 1 group F member 3","Atypical protein kinase PIKK family
","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Ion channels",Transporters,"Cytochrome P450","Sigma receptors","G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carrier
s","Kinases (EC 2.7.x.x)","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors","Potassium channels","5-Hydroxytryptamine receptors",Adrenoceptors,"SLC22 family of organic cation 
and anion transporters","CYP1 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Glycoprotein hormone receptors","Two P domain potassium channels","Organic
 cation transporters (OCT)","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily","Nuclear hormone receptors","1F. Retinoic acid-related orphans",Atypical,"Phosphatidyl inositol 3' kinase-
related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Signal Transduction","Neuronal System","Transport of small molecules","Immune System",Hemostasis,"Cell Cycle","Metabolism of lipids","Infectious disease","Biological oxidations","
Signaling by GPCR","Potassium Channels","SLC-mediated transmembrane transport","Cytokine Signaling in Immune system","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints","Innate 
Immune System","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Phase I - Functionalization of compounds","GPCR ligand binding","Tandem pore domain potassium channels
","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","Signaling by Interleukins","Platelet Aggregation (Plug Formation)","G1/S DNA Damage Checkpoints",
"Toll-like Receptor Cascades","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","TWIK related p
otassium channel (TREK)","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Interleukin-1 family signaling","p53-Dependent G1/S DNA damage checkpoint","Toll Like Re
ceptor 5 (TLR5) Cascade","Biosynthesis of maresins",Xenobiotics,"Amine ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","Interl
eukin-1 signaling","p53-Dependent G1 DNA Damage Response","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Dopamine receptors","Serotonin receptors"
,"ADORA2B mediated anti-inflammatory cytokines production",Adrenoceptors,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Stabilization 
of p53","MAP kinase activation","Muscarinic acetylcholine receptors","Autodegradation of the E3 ubiquitin ligase COP1","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs a
re inactivated","Developmental Biology","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","RNA P
olymerase II Transcription","Transmission across Chemical Synapses","Signaling by PDGFR in disease","Mitotic G1 phase and G1/S transition","EGR2 and SOX10-mediated initiation of Schwann cell myelinati
on","M Phase","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by cytosolic PDGFRA and PDGFRB fusion proteins","G1/S Transition","Mitotic Me
taphase and Anaphase","Transcriptional Regulation by MECP2","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Transcriptional Regulation by TP53","Activatio
n of the pre-replicative complex","Mitotic Anaphase","Regulation of MECP2 expression and activity","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Regulati
on of TP53 Activity","Nuclear Envelope (NE) Reassembly","Activation of AMPK downstream of NMDARs","Regulation of TP53 Expression and Degradation","Initiation of Nuclear Envelope (NE) Reformation","Reg
ulation of TP53 Degradation"}

> <broad_targets>
{ADRA1A,CHRM1,DRD1,DRD2,DRD3,DRD5,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{"Flupenthixol dihydrochloride",2413-38-9,2413389,51529-01-2,51529012,"cis-(Z)-Flupentixol Dihydrochloride","cis(Z)Flupentixol Dihydrochloride","Fupentixol dihydrochloride",(E/Z)-Fupentixol,(E/Z)Fupen
tixol,DTXSID9058737,"(E/Z)-Fupentixol Dihydrochloride","(E/Z)Fupentixol Dihydrochloride",AOB3077,BCP09435,BCP12120,AKOS024457954,T2564}

> <pdid>
PD013866

> <targets>
{Dopamine}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{17011}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 33  0  0  0  0            999 V2000
    6.9144   -6.1912    0.0000 C   0  0
    6.3037   -4.8211    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2537    0.5858    0.0000 S   0  0
    5.6776    1.0576    0.0000 O   0  0
    5.3744   -0.4112    0.0000 O   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7088    1.1126    0.0000 C   0  0
    0.5886    2.1101    0.0000 C   0  0
    0.8924    3.5790    0.0000 C   0  0
    2.3165    4.0504    0.0000 N   0  0
    3.4367    3.0528    0.0000 C   0  0
   10.7148    0.8042    0.0000 O   0  0
   10.7148   -0.6958    0.0000 C   0  0
    9.4155   -1.4453    0.0000 O   0  0
   12.0148   -1.4458    0.0000 C   0  0
   13.3148   -0.6958    0.0000 C   0  0
   14.6147   -1.4458    0.0000 C   0  0
   15.9140   -0.6962    0.0000 O   0  0
   14.6147   -2.9458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15  4  2  0
 14 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22121

> <plate>
PLATE 002

> <well>
F10

> <supplier_cmpd_name>
Vonoprazan fumarate

> <ctcr_id>
7357

> <supplier_cmpd_id>
T2404

> <smiles>
CNCc1cc(c2ccccc2F)n(c1)S(=O)(=O)c3cccnc3.OC(=O)\C=C\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AK43,"Vonoprazan Fumarate",TAK-438,TAK438,1260141-27-2,1260141272,881681-01-2,881681012,"Vonoprazan fumurate","TAK 438","Vonoprazan Fumarate (TAK-438)","Vonoprazan Fumarate (TAK438)",UNII-4QW3X4AMLB,
UNII4QW3X4AMLB,"TAK-438 monofumarate","TAK438 monofumarate","1260141-27-2 (fumarate)","1260141272 (fumarate)",4QW3X4AMLB,MFCD18633280,"Vonoprazan monofumurate",Takec,S8016}

> <pdid>

> <targets>
{"Potassium Channel"}

> <classes>
{}

> <pubchem_cids>
{45375887}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    2.2703   -4.0022    0.0000 C   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  1  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.2851   -2.9666    0.0000 C   0  0  2  0  0  0
   -0.6870   -2.7320    0.0000 O   0  0
    0.7500   -4.3800    0.0000 C   0  0
    2.2230   -4.6635    0.0000 O   0  0
   -0.2322   -5.5148    0.0000 C   0  0
    0.2584   -6.9323    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 15  9  1  0
 15 16  1  6
 15 17  1  0
 17  5  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22  4  1  0
 22 23  1  6
 22 24  1  0
 24  2  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22122

> <plate>
PLATE 002

> <well>
F11

> <supplier_cmpd_name>
Diflorasone

> <ctcr_id>
4228

> <supplier_cmpd_id>
T2548

> <smiles>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <pd_targets>
{NR3C1,HIF1A,RORC,ABCB11,RAB9A,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1",Transporter,Enz
yme,"Other cytosolic protein","Primary active transporter",Hydrolase,"Nuclear hormone receptor subfamily 1","ATP-binding cassette","Nuclear hormone receptor subfamily 1 group F","ABCB subfamily","Nucl
ear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors",Transporters,"ATP-binding cassette transporter family","1F. Retinoic acid-related orphans","ABCB subfam
ily"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes","Cellular responses to external stimuli",Metabolism,"Signal Transduction","Neuronal System","Cellular responses to stress","Metabolism of lipids","Signaling by Rho GTPases","Transmission a
cross Chemical Synapses","Cellular response to hypoxia","Metabolism of steroids","Rho GTPase cycle","Neurotransmitter receptors and postsynaptic signal transmission","Oxygen-dependent proline hydroxyl
ation of Hypoxia-inducible Factor Alpha","Transcriptional regulation by RUNX3","Bile acid and bile salt metabolism","RHOBTB GTPase Cycle","Activation of NMDA receptors and postsynaptic events","RUNX3 
Regulates Immune Response and Cell Migration","Synthesis of bile acids and bile salts","RHOBTB3 ATPase cycle","Post NMDA receptor activation events","Synthesis of bile acids and bile salts via 7alpha-
hydroxycholesterol","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{RESTW73,flumethasone,Flumetasone,2135-17-3,2135173,Aniprime,Flucorticin,Flumethason,Anaprime,Methagon,Fluvet,Cortexilar,Flumetasona,Flumetasonum,"RS 2177",6alpha-Fluorodexamethasone,6alphaFluorodexam
ethasone,RS-2177,RS2177,UNII-LR3CD8SX89,UNIILR3CD8SX89,LR3CD8SX89,MLS000028618,CHEBI:34764,6alpha,9alpha-Dif,9alphaDif,T2548,T1124,Prestw-734,Diflorasone,Flumethasone}

> <pdid>
PD001457

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{16490}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    5.7036   -6.3609    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5942   -7.8772    0.0000 O   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17  4  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22123

> <plate>
PLATE 002

> <well>
G2

> <supplier_cmpd_name>
Rufinamide

> <ctcr_id>
2021

> <supplier_cmpd_id>
T2523

> <smiles>
NC(=O)c1cn(Cc2c(F)cccc2F)nn1

> <pd_targets>
{CA5A,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A,GRM5}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Lyase,"Voltage-gated ion channel","Family C G protein-coupled receptor","Voltage-gated sodium channel","Small molecule receptor (family C GPCR)","Neurotransmi
tter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Carbonic anhydrases","G protein-coupled receptors","Voltage-gated ion channels","Metabotropic glutamate receptors","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Developmental Biology","Reversible hydration of carbon dioxide","Signaling by GPCR","Nervous system development","GPCR downstream signalling","Axon guidance","G alph
a (q) signalling events","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{GRM5,SCN10A,SCN11A,SCN1A,SCN2A,SCN3A,SCN4A,SCN5A,SCN7A,SCN8A,SCN9A}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{Rufinamide,106308-44-5,106308445,Inovelon,Banzel,"1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide","1(2,6Difluorobenzyl)1H1,2,3triazole4carboxamide","Cgp 33101",CGP-33101,CGP33101,"1-((2,6-dif
luorophenyl)methyl)-1H-1,2,3-Triazole-4-carboxamide","1((2,6difluorophenyl)methyl)1H1,2,3Triazole4carboxamide",Xilep,"RUF 331",RUF-331,RUF331,1-((2,1((2,6-difluorophenyl)methyl)triazole-4-,6difluoroph
enyl)methyl)triazole4,T2523,S1256}

> <pdid>
PD002724

> <targets>
{Sodium Channel,Others}

> <classes>
{Transmembrane Transporters,Others}

> <pubchem_cids>
{129228}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 63 68  0  0  1  0            999 V2000
   24.4700   -3.5054    0.0000 Ca  0  2
    6.4897   -5.2632    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 F   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    4.0196    1.4570    0.0000 C   0  0
    3.2676    2.7548    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    7.7858   -7.5171    0.0000 O   0  5
   20.6733   -5.2632    0.0000 O   0  0
   19.3730   -6.0109    0.0000 C   0  0  2  0  0  0
   18.0748   -5.2578    0.0000 C   0  0
   18.0769   -3.7570    0.0000 C   0  0  2  0  0  0
   19.3773   -3.0093    0.0000 O   0  0
   16.7787   -3.0039    0.0000 C   0  0
   16.7808   -1.5031    0.0000 C   0  0
   15.4826   -0.7500    0.0000 C   0  0
   15.4826    0.7500    0.0000 C   0  0
   14.1836    1.5000    0.0000 N   0  0
   12.8845    0.7500    0.0000 C   0  0
   11.5855    1.5000    0.0000 C   0  0
   10.2865    0.7500    0.0000 C   0  0
   10.2865   -0.7500    0.0000 C   0  0
   11.5855   -1.5000    0.0000 C   0  0
   12.8845   -0.7500    0.0000 C   0  0
   14.1836   -1.5000    0.0000 C   0  0
   14.1836   -3.0008    0.0000 C   0  0
   12.8857   -3.7529    0.0000 C   0  0
   12.8881   -5.2529    0.0000 C   0  0
   14.1884   -6.0009    0.0000 C   0  0
   14.1907   -7.5009    0.0000 F   0  0
   15.4862   -5.2488    0.0000 C   0  0
   15.4838   -3.7488    0.0000 C   0  0
   16.7823    1.5004    0.0000 C   0  0
   18.2032    1.4570    0.0000 C   0  0
   17.4512    2.7548    0.0000 C   0  0
   19.3709   -7.5117    0.0000 C   0  0
   20.6691   -8.2648    0.0000 C   0  0
   20.6669   -9.7648    0.0000 O   0  0
   21.9694   -7.5171    0.0000 O   0  5
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 10 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
  3 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 43  1  0
 48 49  2  0
 49 40  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 56 50  1  0
 41 57  1  0
 57 58  1  0
 58 59  1  0
 59 57  1  0
 34 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
M  CHG  3   1   2  32  -1  63  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22124

> <plate>
PLATE 002

> <well>
G3

> <supplier_cmpd_name>
Pitavastatin calcium

> <ctcr_id>
7423

> <supplier_cmpd_id>
T2534

> <smiles>
[Ca+2].O[C@H](C[C@H](O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)[O-].O[C@H](C[C@H](O)C=Cc5c(nc6ccccc6c5c7ccc(F)cc7)C8CC8)CC(=O)[O-]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pitavastatin calcium (Livalo)",HMS3884M08,s1759,CCG-270551,CCG270551,SW222228-1,SW2222281,Q27166402,S1759,"Pitavastatin Calcium"}

> <pdid>

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{132803}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.9051    0.7424    0.0000 N   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.4642    1.0046    0.0000 N   0  0
   -2.5951    3.0031    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -3.8990   -0.7525    0.0000 C   0  0
   -3.9007    0.2475    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
   -0.0030   -2.9951    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
  4 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22125

> <plate>
PLATE 002

> <well>
G4

> <supplier_cmpd_name>
VX-702

> <ctcr_id>
2192

> <supplier_cmpd_id>
T2513

> <smiles>
NC(=O)N(c1ccc(C(N)=O)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F

> <pd_targets>
{ACVR2B,PRKD2,MAPK10,ROCK1,MAPK11,MAPK14,MAPK9,PI4KB,PRKD3,NLK}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","AGC protein kinase group","TKL protein kinase STKR family","CAMK protein
 kinase PKD family","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily
","CMGC protein kinase p38 subfamily","CMGC protein kinase nmo subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing
 PKA",PKG,"PKC families","Lipid modifying kinases","TKL: Tyrosine kinase-like","Protein kinase D (PKD) family","Mitogen-activated protein kinases (MAP kinases)","DMPK family","1-phosphatidylinositol 4
-kinase family","Receptor serine/threonine kinase (RSTK) family","JNK subfamily","Rho kinase","p38 subfamily","nmo subfamily","Type II receptor serine/threonine kinases"}

> <pathway_reactome>
{"Developmental Biology",Metabolism,"Immune System","Signal Transduction","Signaling by NODAL","Metabolism of lipids","Innate Immune System","Nervous system development","Signaling by WNT","Regulation
 of signaling by NODAL","Sphingolipid metabolism","Toll-like Receptor Cascades","Axon guidance","Phospholipid metabolism","Beta-catenin independent WNT signaling","Sphingolipid de novo biosynthesis","
Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","PI Metabolism","Ca2+ pathway","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Synthesis of PIPs at the Go
lgi membrane","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription fa
ctors"}

> <broad_targets>
{IL1B,IL6,MAPK11,MAPK12,MAPK14,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{X70,VX-702,VX702,745833-23-2,745833232,479543-46-9,479543469,"VX 702","2-(2,4-difluorophenyl)-6-(1-(2,6-difluorophenyl)ureido)nicotinamide","2(2,4difluorophenyl)6(1(2,6difluorophenyl)ureido)nicotinam
ide",UNII-527E7SK68P,UNII527E7SK68P,CHEMBL1090090,527E7SK68P,"745833-23-2 (or 479543-46-9)","745833232 (or 479543469)",C19H12F4N4O2,2-(2,2(2,4-Difluorophenyl)-6-(1-(2,4Difluorophenyl)6(1(2,6-difluorop
heny,6difluoropheny,T2513,S6005}

> <pdid>
PD010657

> <targets>
{"p38 MAPK","P38 MAPK",Autophagy}

> <classes>
{Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{10341154}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 43  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0031    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 C   0  0
   -7.7913    3.0067    0.0000 C   0  0
   -9.0908    3.7559    0.0000 F   0  0
   -7.7908    1.5067    0.0000 F   0  0
   -9.0900    2.2561    0.0000 F   0  0
   -5.1924    7.5079    0.0000 C   0  0
   -3.8938    8.2587    0.0000 F   0  0
   -6.4917    8.2575    0.0000 F   0  0
   -5.1931    9.0079    0.0000 F   0  0
   -3.8999    0.7576    0.0000 C   0  0
   -3.9051   -0.7424    0.0000 O   0  0
   -5.1972    1.5121    0.0000 O   0  0
   -6.4991    0.7670    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37  6  1  0
 37 32  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22126

> <plate>
PLATE 002

> <well>
G5

> <supplier_cmpd_name>
Torcetrapib

> <ctcr_id>
7829

> <supplier_cmpd_id>
T2499

> <smiles>
CCOC(=O)N1C(CC)CC(N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c3cc(ccc13)C(F)(F)F

> <pd_targets>
{CETP}

> <pathway_gtopdb>
{"Ion channel","Other ion channel","Pore-forming toxins (proteins and peptides)"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction","Signaling by Nuclear Receptors","NR1H2 and NR1H3-mediated signaling","NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux"}

> <broad_targets>
{CETP}

> <broad_moa>
{"cholesteryl ester transfer protein inhibitor"}

> <synonyms>
{SCHEMBL126708,HMS3656F10,HMS3740C11,HMS3872H03,BCP27677,NCGC00389701-02,NCGC0038970102,FT-0675298,FT0675298,"CP-529414; CP529414; CP 529414; CP-529,414; CP529,414; CP 529,414","CP529414; CP529414; CP
 529414; CP529,414; CP529,414; CP 529,414",S2792,Torcetrapib}

> <pdid>
PD013009

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{9851652}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -5.2508    0.0000 O   0  0
    1.2995   -3.7508    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.6016   -1.5004    0.0000 C   0  0
    1.3910   -0.6366    0.0000 N   0  0
    1.8593    0.7885    0.0000 C   0  0
    3.3593    0.7835    0.0000 C   0  0
    4.2464    1.9908    0.0000 C   0  0
    5.7383    1.8269    0.0000 C   0  0
    6.8939    1.0612    0.0000 C   0  0
    5.5206    0.4578    0.0000 C   0  0
    6.6268    3.0369    0.0000 C   0  0
    6.0246    4.4107    0.0000 F   0  0
    7.5152    4.2455    0.0000 F   0  0
    8.1177    2.8720    0.0000 F   0  0
    3.8180   -0.6446    0.0000 N   0  0
   -0.0002   -3.0004    0.0000 C   0  0
   -1.2993   -3.7504    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -2.5983   -1.5004    0.0000 C   0  0
   -1.2993   -0.7504    0.0000 C   0  0
   -0.0002   -1.5004    0.0000 C   0  0
   -3.8980   -0.7500    0.0000 N   0  0
   -5.2504   -1.3689    0.0000 C   0  0
   -6.2523   -0.2526    0.0000 C   0  0
   -5.5003    1.0452    0.0000 C   0  0
   -4.0335    0.7310    0.0000 N   0  0
    2.6232   -4.5181    0.0000 C   0  0
    2.6215   -6.0181    0.0000 F   0  0
    3.4886   -5.0192    0.0000 F   0  0
    3.4899   -4.0193    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 16  1  0
 16  4  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22127

> <plate>
PLATE 002

> <well>
G6

> <supplier_cmpd_name>
MK5046

> <ctcr_id>
11713

> <supplier_cmpd_id>
T2126

> <smiles>
OC(Cc1ncc(CC2(CC2)C(F)(F)F)[nH]1)(c1ccc(cc1)n1cccn1)C(F)(F)F

> <pd_targets>
{BRS3,NMBR,GRPR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","GRP-related receptor","Neuromedin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orphan and other 7TM receptors","Bombesin receptors","Class A Orphans"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{BRS3,GRPR,NMBR}

> <broad_moa>
{"bombesin receptor agonist"}

> <synonyms>
{(S)-MK-5046,(S)MK5046,1022152-69-7,1022152697,SCHEMBL3501104,AKOS026750364,T2126,MK5046}

> <pdid>
PD049717

> <targets>
{BRS-3}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{25026247}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.5532   -4.4223    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
    0.6929   -4.0817    0.0000 C   0  0
    2.1742   -4.0242    0.0000 C   0  0
    2.6753   -5.4380    0.0000 C   0  0
    4.1136   -5.8636    0.0000 O   0  0
    1.4855   -6.3514    0.0000 N   0  0
    0.2491   -5.5022    0.0000 C   0  0
   -1.1685   -5.9926    0.0000 O   0  0
    1.5252   -7.8509    0.0000 C   0  0
    3.0145   -2.7838    0.0000 N   0  0
    4.5115   -2.8904    0.0000 C   0  0
    5.3531   -1.6477    0.0000 C   0  0
    6.8502   -1.7544    0.0000 C   0  0
    7.6932   -0.5136    0.0000 C   0  0
    9.1892   -0.6232    0.0000 C   0  0
    9.8423   -1.9736    0.0000 C   0  0
    8.9993   -3.2144    0.0000 C   0  0
    7.5034   -3.1048    0.0000 C   0  0
   11.3382   -2.0832    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10  5  1  0
  7 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22128

> <plate>
PLATE 002

> <well>
G7

> <supplier_cmpd_name>
IM-12

> <ctcr_id>
11416

> <supplier_cmpd_id>
T2261

> <smiles>
c1cccc2c1c(c(C)[nH]2)C1=C(C(=O)N(C1=O)C)NCCc1ccc(cc1)F

> <pd_targets>
{GSK3B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-1 Infection","SARS-CoV-1 Genome Replication and Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{M1,IM-12,IM12,1129669-05-1,1129669051,"IM 12",CHEMBL1254896,GTPL8017,SCHEMBL17378682,AOB4090,DTXSID20649091,CHEBI:125616,HMS3653F15,BCP10769,EX-A2071,EXA2071,2472AH,BDBM50326901,s7566,ZINC59086693,AK
OS026750397,CCG-208085,CCG208085,CS-3399,CS3399,SB19269,NCGC00386352-05,NCGC0038635205,AC-32946,AC32946,AK547017,AS-5,AS5,T2261}

> <pdid>
PD010278

> <targets>
{GSK-3,GSK-3¦Â}

> <classes>
{"PI3K/Akt/mTOR signaling","Stem Cells"}

> <pubchem_cids>
{25209788}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7912   -3.0068    0.0000 C   0  0
   -9.0915   -3.7547    0.0000 C   0  0
  -10.3894   -3.0027    0.0000 C   0  0
  -10.3870   -1.5027    0.0000 N   0  0
   -9.0868   -0.7547    0.0000 C   0  0
   -7.7889   -1.5067    0.0000 C   0  0
  -11.6896   -3.7506    0.0000 F   0  0
   -2.5952   -6.0101    0.0000 O   0  0
   -2.5973   -7.5110    0.0000 C   0  0
   -1.2991   -8.2641    0.0000 C   0  0
   -1.2991   -9.7641    0.0000 C   0  0
   -0.0001  -10.5141    0.0000 C   0  0
    1.2990   -9.7642    0.0000 C   0  0
    1.2991   -8.2642    0.0000 C   0  0
    0.0000   -7.5141    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 11 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22129

> <plate>
PLATE 002

> <well>
G8

> <supplier_cmpd_name>
GSK2578215A

> <ctcr_id>
11417

> <supplier_cmpd_id>
T2240

> <smiles>
c1cncc(c1)NC(=O)c1c(ccc(c1)c1cc(ncc1)F)OCc1ccccc1

> <pd_targets>
{LRRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase LRRK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Leucine-rich repeat kinase (LRRK) family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Non-Receptor Tyrosine Kinases","Signaling by PTK6","PTK6 promotes HIF1A stabilization"}

> <broad_targets>
{LRRK2}

> <broad_moa>
{"leucine rich repeat kinase inhibitor"}

> <synonyms>
{GSK2578215A,1285515-21-0,1285515210,GSK-2578215A,2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide,2(benzyloxy)5(2fluoropyridin4yl)N(pyridin3yl)benzamide,"LRRK2-kinase inhibitor","LRRK
2kinase inhibitor",UNII-Q641JSF42X,UNIIQ641JSF42X,"Benzamide, 5-(2-fluoro-4-pyridinyl)-2-(phenylmethoxy)-N-3-pyridinyl-","Benzamide, 5(2fluoro4pyridinyl)2(phenylmethoxy)N3pyridinyl",Q641JSF42X,CHEMBL2
204495,5-(,5(,T2240}

> <pdid>
PD012768

> <targets>
{"RIP kinase family","LRRK2 (G2019S)","LRRK2 (WT)",Autophagy,LRRK2,Mitophagy}

> <classes>
{Autophagy}

> <pubchem_cids>
{68107965}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 N   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0103    7.5017    0.0000 C   0  0
    1.2863    8.2560    0.0000 O   0  0
   -1.3123    8.2482    0.0000 N   0  0
   -1.3178    9.7490    0.0000 C   0  0
   -2.6198   10.4955    0.0000 C   0  0
   -2.6252   11.9955    0.0000 C   0  0
   -3.9214   11.2409    0.0000 C   0  0
   -3.9163    9.7412    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.5642   -5.0103    0.0000 C   0  0
   -5.3141   -3.7112    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  4 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
  3 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22130

> <plate>
PLATE 002

> <well>
G9

> <supplier_cmpd_name>
Losmapimod

> <ctcr_id>
11418

> <supplier_cmpd_id>
T2277

> <smiles>
Fc1c(c(c2ncc(cc2)C(=O)NCC(C)(C)C)cc(c1)C(=O)NC1CC1)C

> <pd_targets>
{MAPK14,CYP2C9,MAPK11,MAPK13,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","CMGC protein kinase group","Cytochrome P450 family 2C","CMGC protein kinase MAPK family","Cytochrome P450 2C9","CMGC prote
in kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP2 family: drug metabolising subset","Mitogen-activated protein kinases (MAP kinases)","p38 subfami
ly"}

> <pathway_reactome>
{"Immune System",Metabolism,"Signal Transduction","Innate Immune System","Biological oxidations","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Phase I - Functionalization of 
compounds","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane",Xenobiotic
s,"Signalling to ERKs","MAP kinase activation","CYP2E1 reactions","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation of the AP-1 family of transcri
ption factors"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{Losmapimod,585543-15-3,585543153,GSK-AHAB,GSKAHAB,GW856553,GW856553X,"Losmapimod (GW856553X)",GW-856553,UNII-F2DQF16BXE,UNIIF2DQF16BXE,F2DQF16BXE,GSK-AHAB;GW856553X;SB856553,GSKAHAB;GW856553X;SB85655
3,"Losmapimod (USAN:INN)","GW 856553X","SB 856553","Losmapimod (USAN/INN)",GTPL7835,SCHEMBL107040,T2277}

> <pdid>
PD010391

> <targets>
{"p38 MAPK",p38¦Á,p38¦Â,Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{11552706}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0031    0.0000 O   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8154    4.6596    0.0000 O   0  0
   -3.9334    5.8739    0.0000 C   0  0
   -4.5432    7.2453    0.0000 C   0  0
   -3.6635    8.4602    0.0000 N   0  0
   -4.2757    9.8296    0.0000 C   0  0
   -5.7677    9.9841    0.0000 C   0  0
   -6.6475    8.7692    0.0000 C   0  0
   -6.0353    7.3998    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    3.8983   -0.7512    0.0000 F   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 12 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  1 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22131

> <plate>
PLATE 002

> <well>
G10

> <supplier_cmpd_name>
XEN-445

> <ctcr_id>
11714

> <supplier_cmpd_id>
T2249

> <smiles>
c1(ccc(c(c1)C(=O)O)N1C[C@H](CC1)OCc1ncccc1)C(F)(F)F

> <pd_targets>
{LIPG,LIPC,LPL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,Hydrolases}

> <pathway_reactome>
{"Transport of small molecules",Metabolism,"Plasma lipoprotein assembly",remodeling,"and clearance","Metabolism of vitamins and cofactors","Plasma lipoprotein remodeling","Plasma lipoprotein clearance
","Metabolism of fat-soluble vitamins","HDL remodeling","Chylomicron clearance","Retinoid metabolism and transport"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EN44,XEN445,1515856-92-4,1515856924,XEN-445,"XEN 445",CHEMBL3093392,AOB6647,EX-A489,EXA489,SYN5250,BCP09751,BDBM50444138,MFCD28166367,AKOS027470301,ZINC103252336,CS-3144,CS3144,NCGC00371158-01,NCGC00
37115801,NCGC00371158-05,NCGC0037115805,AC-32877,AC32877,AS-16605,AS16605,HY-12246,HY12246,J-690194,J690194,T2249}

> <pdid>
PD012998

> <targets>
{"endothelial lipase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{72736173}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    6.0344    8.8940    0.0000 C   0  0
    5.6832    7.4357    0.0000 C   0  0
    6.7704    6.4012    0.0000 C   0  0  2  0  0  0
    7.8571    5.3671    0.0000 C   0  0
    8.2099    6.8259    0.0000 C   0  0
    9.2965    5.7919    0.0000 O   0  0
    8.5627    8.2847    0.0000 N   0  0
   10.0022    8.7094    0.0000 C   0  0
   10.3550   10.1682    0.0000 C   0  0
   11.7936   10.5927    0.0000 F   0  0
   10.7069   11.6263    0.0000 F   0  0
    9.2683   11.2022    0.0000 F   0  0
    6.4176    4.9424    0.0000 N   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 N   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.0990    3.6745    0.0000 N   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22132

> <plate>
PLATE 002

> <well>
G11

> <supplier_cmpd_name>
Decernotinib

> <ctcr_id>
11520

> <supplier_cmpd_id>
T2636

> <smiles>
CC[C@](C)(C(=O)NCC(F)(F)F)Nc1nc(ncc1)c1c[nH]c2c1cccn2

> <pd_targets>
{JAK3,JAK1,JAK2,TYK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Immune System","Cell Cycle","Cytokine Signaling in Immune system",Mitotic,"Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Interleukin-2 family signaling","
Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interferon alpha/beta signaling","Interleukin-15 signaling","ISG15 antiviral mechanism","Cyclin D associated events in G1","Regulation of IFNA 
signaling"}

> <broad_targets>
{JAK3}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Decernotinib,944842-54-0,944842540,"944842 54 0",Adelatinib,VX-509,VX509,"VX 509","Decernotinib (VX-509)","Decernotinib (VX509)","Decernotinib (VX 509)",UNII-MZK2GP0RHK,UNIIMZK2GP0RHK,"UNII MZK2GP0RH
K",Decernotinib(VX-509),Decernotinib(VX509),T2636}

> <pdid>
PD016973

> <targets>
{JAK,JAK1,JAK2,JAK3,Tyk2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors",Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{59422203}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9170   -9.7482    0.0000 C   0  0
   -5.2186  -10.4937    0.0000 C   0  0
   -6.5150   -9.7392    0.0000 C   0  0
   -6.5099   -8.2392    0.0000 C   0  0
   -5.2082   -7.4937    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22133

> <plate>
PLATE 002

> <well>
H2

> <supplier_cmpd_name>
Dacomitinib

> <ctcr_id>
7526

> <supplier_cmpd_id>
T2483

> <smiles>
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4

> <pd_targets>
{EGFR,ERBB2,LCK,ERBB4,SRC,ERBB3,JAK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type I RTKs: ErbB (epidermal growth factor) recept
or family","Src family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Neuronal System","Immune System","Signaling by GPCR","Nervous system development","Infectious disease","Transmission across Chemical Synapses","
Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","GPCR downstream signalling","Axon guidance","HIV Infection","Neurotransmitter receptors and postsynaptic signal transmiss
ion","Signaling by NTRKs","Signaling by Interleukins","G alpha (q) signalling events","Semaphorin interactions","Host Interactions of HIV factors","Activation of NMDA receptors and postsynaptic events
","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","The role of Nef in HIV-1 replication and disease pat
hogenesis","Post NMDA receptor activation events","Signalling to ERKs","Interleukin-15 signaling","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Nef-mediat
es down modulation of cell surface receptors by recruiting them to clathrin adapters","Long-term potentiation","Signalling to RAS","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{PF299,Q-4059,Q4059,J-500784,J500784,Q17130597,"PF-299804 (Dacomitinib PF-00299804)","PF299804 (Dacomitinib PF00299804)",Dacomitinib,1110813-31-4,1110813314,PF299804,"Dacomitinib (PF299804, PF299)",PF
-00299804,PF00299804,Vizimpro,UNII-2XJX250C20,UNII2XJX250C20,"Dacomitinib (PF299804)",pf00299804,2XJX250C20,"PF 002998",T2483,S2727,"Dacomitinib (PF299804,PF-00299804)"}

> <pdid>
PD010693

> <targets>
{EGFR,Apoptosis}

> <classes>
{Apoptosis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11511120}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 O   0  0
    5.1933   -1.5053    0.0000 C   0  0
    6.4921   -0.7549    0.0000 F   0  0
    3.8943   -0.7553    0.0000 F   0  0
    5.1931   -0.0053    0.0000 F   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    3.8756   -9.7579    0.0000 C   0  0
    6.4893   -5.2669    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 19 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22134

> <plate>
PLATE 002

> <well>
H3

> <supplier_cmpd_name>
J147

> <ctcr_id>
12464

> <supplier_cmpd_id>
T1993

> <smiles>
C(=O)(C(F)(F)F)N(/N=C/c1cc(ccc1)OC)c1c(cc(cc1)C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"BDNF inducer"}

> <synonyms>
{1146963-51-0,1146963510,"J 147",SCHEMBL21294998,AOB2430,ZINC59155662,B5804,T1993,J147}

> <pdid>
PD012900

> <targets>
{BDNF}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{91885410}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 B   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
   -1.3040    9.7511    0.0000 C   0  0
   -0.0032   10.4997    0.0000 C   0  0
    1.3460    9.8740    0.0000 S   0  0
    2.3535   10.9853    0.0000 C   0  0
    3.8448   10.8234    0.0000 O   0  0
    1.6080   12.2869    0.0000 N   0  0
    0.1397   11.9801    0.0000 C   0  0
   -0.9775   12.9810    0.0000 O   0  0
    2.2193   13.6548    0.0000 C   0  0
    1.3396   14.8707    0.0000 C   0  0
    1.9495   16.2411    0.0000 C   0  0
    1.0678   17.4546    0.0000 C   0  0
   -0.4240   17.2978    0.0000 C   0  0
   -1.0340   15.9275    0.0000 C   0  0
   -0.1523   14.7140    0.0000 C   0  0
   -1.3057   18.5113    0.0000 F   0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 19  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22135

> <plate>
PLATE 002

> <well>
H4

> <supplier_cmpd_name>
HA130

> <ctcr_id>
11716

> <supplier_cmpd_id>
T2646

> <smiles>
B(O)(O)c1cc(ccc1)COc1ccc(cc1)/C=C/1\SC(=O)N(C1=O)Cc1ccc(cc1)F

> <pd_targets>
{ENPP2}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase}

> <pathway_chembl>
{Enzymes,"LPA synthesis"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of water-soluble vitamins and cofactors","Vitamin B5 (pantothenate) metabolism"}

> <broad_targets>
{ENPP2}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{HA130,"HA 130",1229652-21-4,1229652214,HA-130,CHEMBL1173670,SCHEMBL12710189,EX-A1545,EXA1545,BDBM50322724,"HA 150",MFCD20926343,AKOS024458027,ZINC170132987,CS-5177,CS5177,AS-55864,AS55864,HY-19329,HY
19329,EC-000.2536,EC000.2536,J-004878,J004878,T2646}

> <pdid>
PD012265

> <targets>
{ATX (autotaxin),Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46911532}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 S   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -0.9513   -6.4982    0.0000 O   0  0
   -3.3371   -5.2929    0.0000 N   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -5.2311   -3.4009    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  2  0
 18  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22136

> <plate>
PLATE 002

> <well>
H5

> <supplier_cmpd_name>
SMI-4a

> <ctcr_id>
7363

> <supplier_cmpd_id>
T3058

> <smiles>
FC(F)(F)c1cccc(/C=C/2SC(=O)NC2=O)c1

> <pd_targets>
{PIM1,PIM2,TTR,CISD1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)",Transthyretin,"CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","FLT3 signaling in disease","GPCR downstream signalling","Signalin
g by FLT3 ITD and TKD mutants","G alpha (i) signalling events","STAT5 activation downstream of FLT3 ITD mutants","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{PIM1}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{"CS PIM1 4",438190-29-5,438190295,SMI-4a,SMI4a,"SMI 4a","TCS PIM-1 4a","TCS PIM1 4a",(Z)-SMI-4a,(Z)SMI4a,"(Z)-5-(3-(trifluoromethyl)benzylidene)thiazolidine-2,4-dione","(Z)5(3(trifluoromethyl)benzyli
dene)thiazolidine2,4dione","(5Z)-5-(3-(trifluoromethyl)benzylidene)-1,3-thiazolidine-2,4-dione","(5Z)5(3(trifluoromethyl)benzylidene)1,3thiazolidine2,4dione",CHEMBL183906,(5Z)-5-((3-(TRIFLUOROMETHYL)P
HENYL)METHY,(5Z)5((3(TRIFLUOROMETHYL)PHENYL)METHY,SY-SMI-4a,"EMD 526523",nan,S8005,526523}

> <pdid>
PD010270

> <targets>
{PIM,Pim}

> <classes>
{}

> <pubchem_cids>
{1361334}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 37  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 S   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 N   0  0
   -3.9118    8.2481    0.0000 C   0  0
   -5.2095    7.4959    0.0000 O   0  0
   -3.9149    9.7490    0.0000 C   0  0
   -5.2157   10.4975    0.0000 C   0  0
   -5.2210   11.9975    0.0000 C   0  0
   -6.5226   12.7430    0.0000 C   0  0
   -7.8190   11.9885    0.0000 C   0  0
   -7.8138   10.4885    0.0000 C   0  0
   -6.5122    9.7430    0.0000 C   0  0
   -2.6165   10.5016    0.0000 C   0  0
   -2.6170   12.0017    0.0000 C   0  0
   -1.3182   12.7522    0.0000 C   0  0
   -0.0189   12.0027    0.0000 C   0  0
   -0.0183   10.5027    0.0000 C   0  0
   -1.3171    9.7522    0.0000 C   0  0
   -3.9078    5.2487    0.0000 C   0  0
   -5.2071    5.9983    0.0000 Cl  0  0
   -5.2068    4.4985    0.0000 Cl  0  0
   -3.9078    3.7487    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 11 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  6 32  2  0
 32 33  1  0
 33 34  2  0
 34  4  1  0
 34 35  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22137

> <plate>
PLATE 002

> <well>
H6

> <supplier_cmpd_name>
CGK 733

> <ctcr_id>
6787

> <supplier_cmpd_id>
T1821

> <smiles>
[O-][N+](=O)c1cc(NC(=S)NC(NC(=O)C(c2ccccc2)c3ccccc3)C(Cl)(Cl)Cl)ccc1F

> <pd_targets>
{ATM,KMT2A,MEN1,RORC,ATR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Kinase,Reader,"Nuclear receptor","Protein Kinase",Bromodomain,"Nuclear hormone receptor subfamily 1","Atypical protein kinase group","Nuclear horm
one receptor subfamily 1 group F","Atypical protein kinase PIKK family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors",Atypical,"1F. Retinoic acid-related orphans","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Other PIKK family ki
nases","ATR subfamily"}

> <pathway_reactome>
{"Cell Cycle","Gene expression (Transcription)","DNA Repair","Cell Cycle Checkpoints","RNA Polymerase II Transcription","DNA Double-Strand Break Repair","G1/S DNA Damage Checkpoints","Generic Transcri
ption Pathway","Homology Directed Repair","p53-Dependent G1/S DNA damage checkpoint","Transcriptional regulation by RUNX3","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)"
,"p53-Dependent G1 DNA Damage Response","RUNX3 Regulates Immune Response and Cell Migration","HDR through Homologous Recombination (HRR)","Stabilization of p53","Homologous DNA Pairing and Strand Exch
ange","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{ATM,ATR}

> <broad_moa>
{"ATM kinase inhibitor","ATR kinase inhibitor"}

> <synonyms>
{CGK733,905973-89-9,905973899,"CGK 733",CGK-733,"ATM/ATR Kinase Inhibitor","Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea",CHEMBL1221601,UNII-L3DGZ99QYM,UNIIL3DGZ99QYM,L3DGZ99QYM,EC-000.
1970,EC000.1970,GTPL5929,SCHEMBL1980806,CHEBI:91739,AOB6206,DTXSID30424997,EX-A177,EXA177,T1821,"EMD 118501",2639,118501}

> <pdid>
PD010604

> <targets>
{"Other Apoptosis",ATR/ATM}

> <classes>
{}

> <pubchem_cids>
{6605258}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    7.7694  -10.5156    0.0000 C   0  0
    9.0713   -9.7705    0.0000 S   0  0
   10.3672  -10.5258    0.0000 O   0  0
    9.0654  -11.2705    0.0000 O   0  0
    9.0764   -8.2697    0.0000 C   0  0
   10.3780   -7.5242    0.0000 C   0  0
   10.3832   -6.0242    0.0000 C   0  0
    9.0867   -5.2697    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2784   -8.2511    0.0000 F   0  0
    3.8762   -8.2589    0.0000 F   0  0
    2.5751   -9.0048    0.0000 F   0  0
    7.7800   -7.5152    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 25 26  2  0
 26 16  1  0
 14 27  2  0
 27 28  1  0
 28 29  2  0
 29 12  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  9 34  2  0
 34  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22138

> <plate>
PLATE 002

> <well>
H7

> <supplier_cmpd_name>
PF 573228

> <ctcr_id>
3111

> <supplier_cmpd_id>
T2001

> <smiles>
C[S](=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1

> <pd_targets>
{CDK7,PTK2,ULK1,CDK1,CCNB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TK protein kinase group","Other protein kinase group","CMGC protein kinase CDK family","Tyrosine protein kinase Fak family","Other protein 
kinase ULK family","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Cyclin-dependent kinase (CDK) family","TK: Tyrosine kinase","Other p
rotein kinases","CDK7 subfamily","Non-receptor tyrosine kinases (nRTKs)","Unc-51-like kinase (ULK) family","CDK1 subfamily","Fak family"}

> <pathway_reactome>
{Disease,Autophagy,"Cell Cycle","Infectious disease",Macroautophagy,Mitotic,"HIV Infection","Leishmania infection","Selective autophagy","Regulation of mitotic cell cycle","HIV Life Cycle","Parasite i
nfection",Mitophagy,"APC/C-mediated degradation of cell cycle proteins","Late Phase of HIV Life Cycle","Leishmania phagocytosis","Receptor Mediated Mitophagy","Activation of APC/C and APC/C:Cdc20 medi
ated degradation of mitotic proteins","Transcription of the HIV genome","FCGR3A-mediated phagocytosis","APC/C:Cdc20 mediated degradation of mitotic proteins","HIV Transcription Elongation","APC:Cdc20 
mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A",
"Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK1,CDK2,CDK7,GSK3B,IKBKB}

> <broad_moa>
{"focal adhesion kinase inhibitor"}

> <synonyms>
{F57322,869288-64-2,869288642,PF-573228,PF573228,"PF 573228",PF-228,PF228,CHEMBL514554,cc-288,cc288,MLS006011194,SCHEMBL5212404,C22H20F3N5O3S,CHEBI:91446,AOB6346,DTXSID10469447,HMS3262N09,HMS3651A08,H
MS3672C09,BCP03672,EX-A2132,EXA2132,Tox21_500864,Tox21500864,Tox21-500864,"Tox21 500864",2638AH,BDBM50269948,MFCD11519967,s,T2001,3239,S2013}

> <pdid>
PD003320

> <targets>
{FAK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11612883}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -2.6160   -7.4949    0.0000 Cl  0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 F   0  0
    1.2982    3.7531    0.0000 C   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5935    6.0066    0.0000 O   0  0
    2.6008    3.0076    0.0000 C   0  0
    3.8975    3.7618    0.0000 C   0  0
    2.6060    1.5077    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22139

> <plate>
PLATE 002

> <well>
H8

> <supplier_cmpd_name>
Elvitegravir

> <ctcr_id>
6724

> <supplier_cmpd_id>
T2332

> <smiles>
COc1cc2N(C=C(C(O)=O)C(=O)c2cc1Cc3cccc(Cl)c3F)C(CO)C(C)C

> <pd_targets>
{POL,"REVERSE TRANSCRIPTASE"}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Elvitegravir-d6(major),Elvitegravird6(major),SCHEMBL726251,HMS3655N07,STR12017,AKOS026750431,AK173013,DB-014769,DB014769,FT-0667840,FT0667840,FT-0667841,FT0667841,T2332,S2001,Elvitegravir,"Elvitegrav
ir (GS-9137, JTK-303)"}

> <pdid>
PD009053

> <targets>
{Integrase}

> <classes>
{Microbiology}

> <pubchem_cids>
{23083982}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
   -2.6144    7.4986    0.0000 C   0  0
   -2.6101    5.9986    0.0000 C   0  0
   -1.3089    5.2523    0.0000 C   0  0
   -1.3046    3.7523    0.0000 C   0  0
   -2.6015    2.9986    0.0000 N   0  0
   -3.9027    3.7449    0.0000 C   0  0
   -3.9070    5.2449    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0  1  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  1  0  0  0
   -3.8964   -0.7553    0.0000 C   0  0
   -5.1941   -1.5076    0.0000 C   0  0
   -5.1915   -3.0076    0.0000 C   0  0
   -3.8912   -3.7553    0.0000 C   0  0
   -2.5934   -3.0030    0.0000 C   0  0
   -2.5961   -1.5030    0.0000 C   0  0
   -1.2983   -0.7507    0.0000 F   0  0
   -3.8885   -5.2553    0.0000 F   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8525    1.3572    0.0000 C   0  0
   -8.8524    0.2390    0.0000 N   0  0
   -8.0978   -1.0574    0.0000 C   0  0
   -6.6317   -0.7404    0.0000 N   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -1.3005    0.7492    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 13 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
  9 24  1  6
  8 25  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22140

> <plate>
PLATE 002

> <well>
H9

> <supplier_cmpd_name>
Efinaconazole

> <ctcr_id>
11152

> <supplier_cmpd_id>
T2333

> <smiles>
C=C1CCN(CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C

> <pd_targets>
{}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CYP51A1}

> <broad_moa>
{"lanosterol demethylase inhibitor"}

> <synonyms>
{EFINACONAZOLE,164650-44-6,164650446,KP-103,KP103,JUBLIA,UNII-J82SB7FXWB,UNIIJ82SB7FXWB,J82SB7FXWB,CHEBI:82718,164905-19-5,164905195,"Kp 103","Efinaconazole (USAN:INN)",efinaconazol,efinaconazolum,IDP
-108,IDP108,"Clenafin (TN)","Jublia (TN)",Efinaconazole(KP-103),Efinaconazole(KP103),"Efinaconazole; KP-1","Efinaconazole; KP1",T2333,Efinaconazole}

> <pdid>
PD009395

> <targets>
{Antifungal}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{489181}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8979    3.7504    0.0000 C   0  0
   -5.1969    4.5004    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 Cl  0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9117   -8.2482    0.0000 N   0  0
   -3.9148   -9.7482    0.0000 C   0  0
   -5.2094   -7.4959    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
 12 22  2  0
 22  6  1  0
 22 23  1  0
 23 24  2  0
 24  4  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22141

> <plate>
PLATE 002

> <well>
H10

> <supplier_cmpd_name>
Pelitinib

> <ctcr_id>
2699

> <supplier_cmpd_id>
T2327

> <smiles>
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C

> <pd_targets>
{MERTK,AXL,TIE1,ABL1,MYLK2,ERBB2,EGFR,FGR,ABL2,CSK,GAK,SRC,STK36,PHKG2,AAK1,HCK,STK17A,PKMYT1,BTK,KDR,PIP4K2B,CSNK1A1L,ALK,MARK1,MET,STK4,STK3,SLK,CIT,LCK,CSNK1E,CLK2,EIF2AK2,SYK,YES1,STK25,DYRK1B,NUA
K2,NEK2,STK24,WEE1,TEK,BMX,ERBB4,MAP3K4,COQ8B,TXK,NEK1,TNK2,CLK3,CLK1,EPHA5,CLK4,EPHA3,PHKG1,TNIK,PTK2,FER,FYN,EPHB1,EPHA6,FRK,PRKCD,EPHB4,STK38L,FLT3,STK10,MAP2K1,JAK3,SIK2,MAP4K3,BLK,STK32B,MAP3K20,
CAMKK2,CAMKK1,EPHA8,MAP4K4,TNNI3K,DMPK,DCLK3,MAP2K2,CAMK1D,TYRO3,WEE2,CDK16,PAK1,STK17B,MAP4K5,DAPK3,JAK2,TUBA1A,ITK,STK33,CSF1R,CSNK1D,FES,BMP2K,LYN,CHEK1,RPS6KA2,EIF2AK4,MAP4K1,ULK3,MAP3K12}

> <pathway_gtopdb>
{Enzyme,"Structural protein",Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","Other protein kinase group","CK1 protein kinase group","TKL protein kinase group","STE prote
in kinase group","AGC protein kinase group","CMGC protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase Tie family","Tyrosine protein kina
se Abl family","CAMK protein kinase MLCK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Csk family","Other protein kinase NAK family","Othe
r protein kinase ULK family","CAMK protein kinase PHk family","CAMK protein kinase DAPK family","Other protein kinase WEE family","Tyrosine protein kinase Tec family","Tyrosine protein kinase VEGFR fa
mily","CK1 protein kinase CK1 family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Met family","STE protein kinase STE20 family","AGC protein kinase DMP
K family","CMGC protein kinase CLK family","Other protein kinase PEK family","Tyrosine protein kinase Syk family","CMGC protein kinase DYRK family","Other protein kinase NEK family","STE protein kinas
e STE11 family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Fer family
","AGC protein kinase PKC family","AGC protein kinase NDR family","Tyrosine protein kinase PDGFR family","STE protein kinase STE7 family","Tyrosine protein kinase JakA family","AGC protein kinase YANK
 family","TKL protein kinase MLK family","Other protein kinase CAMKK family","CAMK protein kinase DCAMK1 family","CMGC protein kinase CDK family","CAMK protein kinase unique family","AGC protein kinas
e RSK family","CK1 protein kinase CK1-a","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase MARK subfamily","STE protein kinase MST subfamily","STE protein kinase SLK subfamily","AGC prot
ein kinase CRIK subfamily","Other protein kinase PKR","STE protein kinase YSK subfamily","CMGC protein kinase Dyrk1 subfamily","CAMK protein kinase NuaK subfamily","Atypical protein kinase ABC1-A subf
amily","STE protein kinase MSN subfamily","Tyrosine protein kinase SrcA","AGC protein kinase PKC delta subfamily","CAMK protein kinase QIK subfamily","STE protein kinase KHS subfamily","TKL protein ki
nase MLK subfamily","Other protein kinase Meta subfamily","TKL protein kinase HH498 subfamily","AGC protein kinase GEK subfamily","Other protein kinase WEE1","CMGC protein kinase TAIRE subfamily","STE
 protein kinase PAKA subfamily","CAMK protein kinase CHK1 subfamily","AGC protein kinase RSK subfamily","Other protein kinase GCN2 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)",Tubulins,"Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1:
 Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"TK: Tyrosine k
inase","Myosin Light Chain Kinase (MLCK) family","Other protein kinases","Phosphorylase kinase (PHK) family","Death-associated kinase (DAPK) family","Type II PIP kinases (1-phosphatidylinositol-5-phos
phate 4-kinase family)","Casein kinase 1 (CK1) family","CAMK-like (CAMKL) family","STE20 family","DMPK family","CLK family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) famil
y","STE11 family","ABC1 family","Protein kinase C (PKC) family","NDR family","STE7 family","YANK family","TKL: Tyrosine kinase-like","DCAMKL family","CAMK1 family","Cyclin-dependent kinase (CDK) famil
y","CAMK-unique family","RSK family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Numb-associated kinase (NAK) family","Unc-51-like kinase (ULK) family","NAK family","WE
E family","MARK subfamily","MST subfamily","SLK subfamily","Other DMPK family kinases","PEK family","YSK subfamily","Dyrk1 subfamily","NuaK subfamily","NIMA (never in mitosis gene a)- related kinase (
NEK) family","ABC1-B subfamily","MSN subfamily","Delta subfamily","QIK subfamily","KHS subfamily","Mixed Lineage Kinase (MLK) family","CAMKK family","GEK subfamily","TAIRE subfamily","PAKA subfamily",
"CHK1 subfamily","RSK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Abl family","Type I RTKs: ErbB (epidermal growth 
factor) receptor family","Src family","Csk family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor famil
y","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Other PEK family kinases","Syk family","Ack family","Type XIII RTKs: Ephrin receptor family","Fak family","Fer family","Type III RTKs:
 PDGFR",CSFR,Kit,"FLT3 receptor family","Janus kinase (JakA) family","MLK subfamily","Meta subfamily","HH498 subfamily","GCN2 subfamily","LZK subfamily"}

> <pathway_reactome>
{Hemostasis,"Signal Transduction",Disease,"Developmental Biology","Vesicle-mediated transport",Metabolism,"Cell Cycle","Gene expression (Transcription)","Programmed Cell Death","Neuronal System","Immu
ne System","Cellular responses to external stimuli","Muscle contraction","DNA Repair","Cell surface interactions at the vascular wall","Signaling by Receptor Tyrosine Kinases","Infectious disease","Ne
rvous system development","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second messengers","Membrane Trafficking","Metabolism of carbohydrates",Mitotic,"RNA Polym
erase II Transcription","Signaling by Hippo","Signaling by Rho GTPases",Apoptosis,"Cell Cycle Checkpoints","MAPK family signaling cascades","Metabolism of lipids","Transmission across Chemical Synapse
s","Innate Immune System","Cellular responses to stress","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Cardiac conduction","Adaptive Immune System","DNA Double-
Strand Break Repair","Signaling by Hedgehog","Signaling by VEGF","Leishmania infection","Axon guidance","GPCR downstream signalling","Oncogenic MAPK signaling","trans-Golgi Network Vesicle Budding","S
ignaling by NTRKs","Glycogen metabolism","Clathrin-mediated endocytosis","HIV Infection","Mitotic G2-G2/M phases","Generic Transcription Pathway","RHO GTPase Effectors","Influenza Infection","Regulati
on of mitotic cell cycle","Apoptotic execution phase","G2/M Checkpoints","MAPK1/MAPK3 signaling","Phospholipid metabolism","Neurotransmitter receptors and postsynaptic signal transmission","Fc epsilon
 receptor (FCERI) signaling","Cellular Senescence","Signaling by SCF-KIT","PIP3 activates AKT signaling","DAG and IP3 signaling","Signaling by Insulin receptor","Neutrophil degranulation","Signaling b
y Interleukins","Ion homeostasis","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G1 phase and G1/S transition","TCR signaling","Homology Directed Repair","Toll-like Receptor 
Cascades","Response of EIF2AK4 (GCN2) to amino acid deficiency","Hedgehog 'on' state","VEGFA-VEGFR2 Pathway","Parasite infection","Semaphorin interactions","G alpha (q) signalling events","Leishmania 
parasite growth and survival","Signaling by ROBO receptors","Signaling by RAS mutants","Golgi Associated Vesicle Biogenesis","Signaling by NTRK1 (TRKA)","Glycogen breakdown (glycogenolysis)","Cargo re
cognition for clathrin-mediated endocytosis","Host Interactions of HIV factors","G2/M Transition","Transcriptional Regulation by TP53","RHO GTPases activate CIT","NS1 Mediated Effects on Host Pathways
","APC/C-mediated degradation of cell cycle proteins","Apoptotic cleavage of cellular proteins","G2/M DNA damage checkpoint","RAF/MAP kinase cascade","PI Metabolism","Activation of NMDA receptors and 
postsynaptic events","FCERI mediated Ca+2 mobilization","EPH-Ephrin signaling","Oxidative Stress Induced Senescence","PTEN Regulation","CaM pathway","Insulin receptor signalling cascade","Interleukin-
2 family signaling","Transcriptional regulation by RUNX1","Caspase activation via Dependence Receptors in the absence of ligand","G1 Phase","Generation of second messenger molecules","Transcriptional 
Regulation by VENTX","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Toll Like Receptor 5 (TLR5) Cascade","Leishmania phagocytosis","Sema4D in semaphorin signaling","Gas
trin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","Signaling downstream of RAS mutants","Signalli
ng to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Cyclin A/B1/B2 associated events during G2/M transition","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity"
,"Centrosome maturation","Inhibition of PKR","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Synthesis 
of PIPs at the plasma membrane","Post NMDA receptor activation events","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Regulation of PTEN stability and activity","Calmodulin in
duced events","IRS-mediated signalling","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","Cyclin D associated events in G1","CRMPs in Sema3A signaling","HD
R through Homologous Recombination (HRR)","MyD88 cascade initiated on plasma membrane","FCGR3A-mediated phagocytosis","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by 
Gastrin","FCGR3A-mediated IL10 synthesis","Signalling to RAS","Nef and signal transduction","Regulation of TP53 Activity through Acetylation","Sema4D mediated inhibition of cell attachment and migrati
on","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","APC/C:Cdc2
0 mediated degradation of mitotic proteins","Long-term potentiation","PI3K Cascade","Prolonged ERK activation events","Activation of AMPK downstream of NMDARs","Activation of RAC1 downstream of NMDARs
","Homologous DNA Pairing and Strand Exchange","MAP kinase activation","p38MAPK events","PI5P Regulates TP53 Acetylation","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","APC
:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Frs2-mediated activation","Presynaptic phase of homologous DNA pairing and strand exchange","MAPK
 targets/ Nuclear events mediated by MAP kinases","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{CHEMBL2135461,HMS3295K19,HMS3654P21,NCGC00263103-01,NCGC0026310301,AK170455,DB-068677,DB068677,FT-0654148,FT0654148,FT-0771104,FT0771104,Q27163271,S1392,Pelitinib,"Pelitinib (EKB-569)"}

> <pdid>
PD011006

> <targets>
{EGFR(HER),EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{216467}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    5.2440    0.0000 N   0  0
   -7.7117    6.1057    0.0000 C   0  0
   -7.2460    7.5316    0.0000 C   0  0
   -5.7460    7.5292    0.0000 N   0  0
   -5.2847    6.1019    0.0000 C   0  0
   -8.1258    8.7465    0.0000 C   0  0
   -9.0982    0.7427    0.0000 C   0  0
   -9.0991   -0.7573    0.0000 F   0  0
  -10.3970    1.4931    0.0000 F   0  0
  -10.3976   -0.0067    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
   -0.0140    5.9954    0.0000 C   0  0
   -0.0217    7.4954    0.0000 N   0  0
   -1.3245    8.2388    0.0000 C   0  0
   -2.6197    7.4823    0.0000 C   0  0
   -2.6122    5.9823    0.0000 N   0  0
   -1.3094    5.2389    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 19 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22142

> <plate>
PLATE 002

> <well>
H11

> <supplier_cmpd_name>
Radotinib

> <ctcr_id>
11153

> <supplier_cmpd_id>
T2328

> <smiles>
Cc1c(cc(cc1)C(=O)Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F)Nc1nccc(n1)c1nccnc1

> <pd_targets>
{ABL1,PDGFRB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 
receptor family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Intracellular signaling by second messengers","Leishmania infection","PIP3 activates AKT signaling","Parasite infection","Negative regulation of th
e PI3K/AKT network","Leishmania phagocytosis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{Radotinib,926037-48-1,926037481,supect,IY-5511,IY5511,Radotinib(IY-5511),Radotinib(IY5511),UNII-I284LJY110,UNIII284LJY110,I284LJY110,"926037-48-1 (free base)","926037481 (free base)",IY5511HCl,"Radot
inib (INN)","Radotinib (IY-5511)","Radotinib (IY5511)","Radotinib; IY-5511;","Radotinib; IY5511;",GTPL7814,SCHEMBL3359952,CHEMBL4297524,DTXSID90239069,AOB8,T2328}

> <pdid>
PD046857

> <targets>
{Bcr-Abl,Bcr-Abl1}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{16063245}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.0362    9.1792    0.0000 C   0  0
    2.1364    7.6825    0.0000 N   0  0
    0.8902    6.8462    0.0000 C   0  0
   -0.4563    7.5073    0.0000 O   0  0
    0.9904    5.3487    0.0000 C   0  0
    2.3380    4.6899    0.0000 C   0  0
    2.4412    3.1934    0.0000 C   0  0
    1.2001    2.3589    0.0000 C   0  0
   -0.1507    3.0146    0.0000 C   0  0
   -0.2539    4.5110    0.0000 C   0  0
   -1.6015    5.1698    0.0000 F   0  0
    1.2045    0.8582    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
   -1.4225    0.4760    0.0000 S   0  0
    0.4517   -1.4303    0.0000 N   0  0
    1.9573   -1.4303    0.0000 C   0  0
    2.8382   -2.6444    0.0000 O   0  0
    2.4240    0.0000    0.0000 C   0  0
    3.1015    1.3400    0.0000 C   0  0
    4.4565    0.6474    0.0000 C   0  0
    3.7640   -0.6775    0.0000 C   0  0
   -0.4355   -2.6408    0.0000 C   0  0
    0.0590   -4.0515    0.0000 C   0  0
   -0.9195   -5.1884    0.0000 N   0  0
   -2.3934   -4.9094    0.0000 C   0  0
   -3.3724   -6.0469    0.0000 C   0  0
   -4.3509   -7.1837    0.0000 N   0  0
   -2.8887   -3.4935    0.0000 C   0  0
   -1.9101   -2.3566    0.0000 C   0  0
   -4.3633   -3.2144    0.0000 C   0  0
   -5.3425   -4.3506    0.0000 F   0  0
   -4.8581   -1.7983    0.0000 F   0  0
   -5.8370   -2.9347    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22143

> <plate>
PLATE 003

> <well>
A2

> <supplier_cmpd_name>
Apalutamide

> <ctcr_id>
5730

> <supplier_cmpd_id>
T2339

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4cnc(C#N)c(c4)C(F)(F)F

> <pd_targets>
{AR,GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <pathway_gtopdb>
{"Transcription factor","Ion channel","Nuclear receptor","Ligand-gated ion channel","Nuclear hormone receptor subfamily 3","GABA-A receptor","Nuclear hormone receptor subfamily 3 group C","Nuclear hor
mone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{ARN-509,ARN509,"ARN 509",apalutamide,956104-40-8,956104408,"956104 40 8",Erleada,JNJ-56021927,JNJ56021927,"JNJ 56021927","Apalutamide (ARN-509)","Apalutamide (ARN509)","Apalutamide (ARN 509)",UNII-4T
36H88UA7,UNII4T36H88UA7,"UNII 4T36H88UA7",4T36H88UA7,"956104-40-8 (free base)","956104408 (free base)","956104 40 8 (free base)","Apalutamide (INN)",AR509,ApalutamideARN509,"Erleada (TN)",Tube705,"Apa
lutamide (JAN/IN",T2339,S2840,Apalutamide}

> <pdid>
PD010552

> <targets>
{Androgen Receptor,Adrenergic Receptor}

> <classes>
{Endocrinology & Hormones,Others}

> <pubchem_cids>
{24872560}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 24  0  0  1  0            999 V2000
    9.0983   -0.7368    0.0000 O   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  1  0  0  0
    6.4964    0.7591    0.0000 O   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -5.2088   -5.9860    0.0000 I   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0127   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22144

> <plate>
PLATE 003

> <well>
A3

> <supplier_cmpd_name>
Pimasertib

> <ctcr_id>
7572

> <supplier_cmpd_id>
T6131

> <smiles>
OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F

> <pd_targets>
{MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Pimasertib,1236699-92-5,1236699925,AS703026,"Pimasertib (AS-703026)","Pimasertib (AS703026)",AS-703026,MSC1936369B,"AS 703026",UNII-6ON9RK82AL,UNII6ON9RK82AL,6ON9RK82AL,1204531-26-9,1204531269,"(S)-N
-(2,3-dihydroxypropyl)-3-(2-fluoro-4-iodophenylamino)isonicotinamide","(S)N(2,3dihydroxypropyl)3(2fluoro4iodophenylamino)isonicotinamide",C15H15FIN3O3,(S)-N-(2,(S)N(2,3-dihydroxypropyl),3dihydroxyprop
yl),S1475}

> <pdid>
PD011176

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{44187362}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 44  0  0  1  0            999 V2000
    7.3217   -3.0628    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.2506    0.5865    0.0000 C   0  0
    3.1277    1.5822    0.0000 C   0  0
    3.4277    3.0528    0.0000 C   0  0  1  0  0  0
    4.8506    3.5275    0.0000 O   0  0
    2.3048    4.0485    0.0000 C   0  0
    2.6048    5.5191    0.0000 C   0  0  1  0  0  0
    4.0277    5.9938    0.0000 O   0  0
    1.4819    6.5149    0.0000 C   0  0
    1.7819    7.9854    0.0000 C   0  0
    3.2048    8.4602    0.0000 O   0  0
    0.6596    8.9806    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.6115   -3.9772    0.0000 C   0  0
    0.1606   -3.6178    0.0000 C   0  0
   -0.8791   -4.6991    0.0000 C   0  0
   -0.4625   -6.1401    0.0000 C   0  0
    0.9937   -6.4998    0.0000 C   0  0
    2.0333   -5.4186    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8111   -4.6641    0.0000 C   0  0
    3.9296   -5.8777    0.0000 O   0  0
    6.3036   -4.8212    0.0000 N   0  0
    6.9148   -6.1919    0.0000 C   0  0
    8.4063   -6.3511    0.0000 C   0  0
    9.0143   -7.7224    0.0000 C   0  0
    8.1308   -8.9345    0.0000 C   0  0
    6.6392   -8.7754    0.0000 C   0  0
    6.0312   -7.4042    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 17 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 25 32  1  0
 32  4  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22145

> <plate>
PLATE 003

> <well>
A4

> <supplier_cmpd_name>
Atorvastatin Calcium

> <ctcr_id>
4876

> <supplier_cmpd_id>
T3116

> <smiles>
CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4

> <pd_targets>
{HMGCR,HDAC2,HDAC1,HDAC6,CYP3A4,ABCC4,ABCB11,SLCO1B3,SLCO1B1,ABCC3,DPP4,AHR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Transporter,"Transcription factor",Oxidoreductase,Eraser,Protease,"Cytochrome P450","Primary active transporter","Electrochemical transporter","Histone deacetylase","Cys
teine protease","Cytochrome P450 family 3","ATP-binding cassette","SLC superfamily of solute carriers","Serine protease","HDAC class I","HDAC class IIb","Cysteine protease CA clan","Cytochrome P450 fa
mily 3A","ABCC subfamily","ABCB subfamily","SLC21/SLCO family of organic anion transporting polypeptides","Serine protease SC clan","Cysteine protease C1A family","Cytochrome P450 3A4","Serine proteas
e S9B subfamily"}

> <pathway_chembl>
{Enzymes,Transporters,"Other protein targets","Lanosterol biosynthesis pathway","Chromatin modifying enzymes","Cytochrome P450","ATP-binding cassette transporter family","SLC superfamily of solute car
riers","Peptidases and proteinases","Aryl hydrocarbon receptor","3.5.1.- Histone deacetylases (HDACs)","CYP3 family","ABCC subfamily","ABCB subfamily","SLCO family of organic anion transporting polype
ptides","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,Hemostasis,"Metabolism of proteins","Metabolism of lipids","RNA Polymerase II Transcription","Disorders of Developmental Biology","Platelet activa
tion","signaling and aggregation","Peptide hormone metabolism","Biological oxidations","Metabolism of steroids","Generic Transcription Pathway","Disorders of Nervous System Development","Biosynthesis 
of specialized proresolving mediators (SPMs)","Response to elevated platelet cytosolic Ca2+","Incretin synthesis",secretion,"and inactivation","Phase I - Functionalization of compounds","Regulation of
 cholesterol biosynthesis by SREBP (SREBF)","Transcriptional Regulation by TP53","Pervasive developmental disorders","Transcriptional regulation by RUNX2","Biosynthesis of DHA-derived SPMs","Platelet 
degranulation","Bile acid and bile salt metabolism",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)","Cytochrome P450 - arranged by substrate type","Activation of gene expression by SRE
BF (SREBP)","Regulation of TP53 Activity","Loss of function of MECP2 in Rett syndrome","RUNX2 regulates bone development","Biosynthesis of maresins","Synthesis of bile acids and bile salts","Recycling
 of bile acids and salts","Endogenous sterols","Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation","Biosynthesis o
f maresin-like SPMs","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{AHR,DPP4,HMGCR}

> <broad_moa>
{"HMGCR inhibitor"}

> <synonyms>
{Atorcor,Atorlip,Lipilou,Lipinon,atorvastatin,134523-00-5,134523005,Cardyl,Lipitor,"ATORVASTATIN CALCIUM",Torvast,UNII-A0JWA85V8F,UNIIA0JWA85V8F,110862-48-1,110862481,"CI 981","Lipitor (TN)",Tozalip,X
avator,A0JWA85V8F,CHEMBL1487,CHEBI:39548,"134523-00-5 (free acid)","134523005 (free acid)",134523-03-8,134523038,Prestw-1232,Atorvastatin}

> <pdid>
PD013106

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60823}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2835    9.7548    0.0000 N   0  0
    2.5817   10.5079    0.0000 C   0  0
    3.8821    9.7601    0.0000 O   0  0
    2.5796   12.0087    0.0000 C   0  0
    1.9430   13.2402    0.0000 C   0  0
    1.1951   11.9400    0.0000 C   0  0
    3.8784   12.7616    0.0000 C   0  0
    5.1785   12.0134    0.0000 O   0  0
    3.8768   14.2624    0.0000 N   0  0
    5.1752   15.0151    0.0000 C   0  0
    5.1758   16.5151    0.0000 C   0  0
    6.4751   17.2647    0.0000 C   0  0
    7.7739   16.5143    0.0000 C   0  0
    9.0732   17.2639    0.0000 F   0  0
    7.7734   15.0143    0.0000 C   0  0
    6.4741   14.2647    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 O   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 11 28  1  0
 28 29  2  0
 29  8  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  5  1  0
 34 35  1  0
 35 36  2  0
 36  3  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 41  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22146

> <plate>
PLATE 003

> <well>
A5

> <supplier_cmpd_name>
Foretinib

> <ctcr_id>
2909

> <supplier_cmpd_id>
T3113

> <smiles>
COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCOCC6

> <pd_targets>
{PTK2B,MAP3K9,STK35,MAP2K5,HIPK1,FYN,TEC,TYK2,CDK13,DDR2,EPHA1,EPHA3,YES1,HIPK3,MAP3K12,CDK14,CDK9,CSNK1E,ERBB3,MAP3K10,FGFR1,CDK11B,MAPK9,HIPK4,CAMKK1,NEK9,MET,BMX,DDR1,KDR,MST1R,STK33,FLT3,EPHB4,MAP
3K13,FGFR3,INSR,KIT,ABL1,EGFR,FGR,TIE1,ITK,PTK6,CDK16,PDGFRA,STK4,TESK1,MAP4K5,INSRR,TAOK2,PRKAA1,FLT1,FLT4,PDGFRB,ROS1,ERBB2,MINK1,ERBB4,MAP4K1,EPHA6,MKNK1,MAP3K11,MAPK13,CDKL5,AURKA,CDC42BPA,RIPK1,R
IPK2,CDKL2,TNK1,EPHA4,JAK2,AXL,TEK,MAPK8,DYRK2,MAP4K3,EPHB6,SMO,CLK1,NTRK3,CSF1R,MAK,NTRK2,PLK4,TNIK,CDC42BPG,AURKC,AURKB,BTK,FER,LIMK2,MUSK,MAP3K4,PRKAA2,CAMKK2,HUNK,CHEK2,CDK8,CDK7,RET,RIPK4,FGFR2,P
IP4K2C,SRMS,MAP3K20,MAPK14,ULK3,MAP3K3,MAP2K2,SIK1,CDK18,MAP2K1,RAF1,RPS6KB1,ALK,BRAF,CSK,MAPK12,MERTK,ABL2,PRKD3,TYRO3,CIT,TBK1,EIF2AK1,SLK,MYO3A,MKNK2,TXK,CAMK1,EPHA2,MAP4K2,ROCK2,CDKL3,DAPK3,BLK,FE
S,CAMK1D,EPHA8,TAOK1,MYLK2,MAP3K7,LTK,STK25,STK36,PAK3,MAPK10,TTK,EPHB3,IGF1R,RPS6KA2,MYO3B,LIMK1,LYN,CLK4,CDK11A,MAP3K19,CDK15,MAP4K4,EPHA5,CDPK1,LCK,SRC,STK10,MAP3K2,IRAK3,IKBKE,CDK19,SIK2,TNNI3K,NL
K,EPHB2,TNK2,NTRK1,CHUK,CSNK2A2,FRK,HCK,HIPK2,MAPK15,PTK2,ANKK1,MYLK3,DSTYK,MAPK11,SYK,EPHA7,EPHB1,CDK17,CDC42BPB,MELK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,"Frizzled family G protein-coupled receptor",Transferase,"Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase grou
p","TKL protein kinase group","Other protein kinase group","STE protein kinase group","CMGC protein kinase group","CK1 protein kinase group","CAMK protein kinase group","AGC protein kinase group","Tyr
osine protein kinase Fak family","TKL protein kinase MLK family","Other protein kinase NKF4 family","STE protein kinase STE7 family","CMGC protein kinase DYRK family","Tyrosine protein kinase Src fami
ly","Tyrosine protein kinase Tec family","Tyrosine protein kinase JakA family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Eph family","CMGC protein kinase CDK family","CK1 protein k
inase CK1 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase FGFR family","CMGC protein kinase MAPK family","Other protein kinase CAMKK family","Other protein kinase NEK family","T
yrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","CAMK protein kinase unique family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase InsR family","Tyrosine pro
tein kinase Abl family","Tyrosine protein kinase Tie family","STE protein kinase STE20 family","TKL protein kinase LISK family","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Sev family",
"CAMK protein kinase MAPKAPK family","CMGC protein kinase CDKL family","Other protein kinase AUR family","AGC protein kinase DMPK family","TKL protein kinase RIPK family","Tyrosine protein kinase Ack 
family","Tyrosine protein kinase Axl family","CMGC protein kinase CLK family","Tyrosine protein kinase Trk family","CMGC protein kinase RCK family","Other protein kinase PLK family","Tyrosine protein 
kinase Fer family","Tyrosine protein kinase Musk family","STE protein kinase STE11 family","CAMK protein kinase RAD53 family","Tyrosine protein kinase Ret family","Other protein kinase ULK family","TK
L protein kinase RAF family","AGC protein kinase RSK family","TKL protein kinase STKR family","Tyrosine protein kinase Csk family","CAMK protein kinase PKD family","Other protein kinase IKK family","O
ther protein kinase PEK family","CAMK protein kinase DAPK family","CAMK protein kinase MLCK family","Tyrosine protein kinase Alk family","Other protein kinase TTK family","TKL protein kinase IRAK fami
ly","Other protein kinase CK2 family","Tyrosine protein kinase Syk family","TKL protein kinase MLK subfamily","CMGC protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase P
FTAIRE","CMGC protein kinase CDK9 subfamily","CMGC protein kinase PITSLRE subfamily","CMGC protein kinase JNK subfamily","Other protein kinase Meta subfamily","TKL protein kinase LZK subfamily","CMGC 
protein kinase TAIRE subfamily","STE protein kinase MST subfamily","TKL protein kinase TESK subfamily","STE protein kinase KHS subfamily","STE protein kinase TAO subfamily","CAMK protein kinase AMPK s
ubfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase Dyrk2 subfamily","CMGC prot
ein kinase MAK","TKL protein kinase LIMK subfamily","CMGC protein kinase CDK8 subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE protein kinase MEKK2","CAMK protein kin
ase QIK subfamily","CMGC protein kinase PCTAIRE","AGC protein kinase p70 subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase CRIK subfamily","Other protein kinase HRI","STE prote
in kinase SLK subfamily","STE protein kinase NinaC subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase TAK1 subfamily","STE protein kinase YSK subfamily","STE protein kinase PAKA subfam
ily","AGC protein kinase RSK subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase nmo subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing 
CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","Class Frizzled GPCRs","Lipid modifying kinases","TK:
 Tyrosine kinase","TKL: Tyrosine kinase-like","Other protein kinases","STE7 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Cyclin-dependent kinase (CDK) family
","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","CAMK-unique family","STE20 family","CAMK-like (CAMKL) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Cycl
in-dependent kinase-like (CDKL) family","DMPK family","CLK family","RCK family","STE11 family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","RSK family","Protein kinase D
 (PKD) family","CAMK1 family","Death-associated kinase (DAPK) family","Myosin Light Chain Kinase (MLCK) family","Non-receptor tyrosine kinases (nRTKs)","Mixed Lineage Kinase (MLK) family","NKF4 family
","HIPK subfamily","CRK7 subfamily","Receptor tyrosine kinases (RTKs)","TAIRE subfamily","CDK9 subfamily","PITSLRE subfamily","JNK subfamily","CAMKK family","NIMA (never in mitosis gene a)- related ki
nase (NEK) family","MST subfamily","LIM domain kinase (LISK) family","KHS subfamily","TAO subfamily","AMPK subfamily","MSN subfamily","MKN subfamily","p38 subfamily","Aurora kinase (Aur) family","GEK 
subfamily","Receptor interacting protein kinase (RIPK) family","Dyrk2 subfamily","Polo-like kinase (PLK) family","HUNK subfamily","CHK1 subfamily","CDK8 subfamily","CDK7 subfamily","Unc-51-like kinase
 (ULK) family","QIK subfamily","RAF family","p70 subfamily","Other DMPK family kinases","IKK family","PEK family","SLK subfamily","NinaC subfamily","Rho kinase","YSK subfamily","PAKA subfamily","TTK f
amily","RSK subfamily","STE20 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Casein kinase 2 (CK2) family","Erk7 subfamily","Other-unique family","MELK subfamily"
,"Fak family","MLK subfamily","Src family","Tec family","Janus kinase (JakA) family","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTKs: Ephrin receptor family","LZK subfamily","Type I RT
Ks: ErbB (epidermal growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Meta subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I
V RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family","Abl family","Type XII RTKs: TIE famil
y of angiopoietin receptors","TESK subfamily","Type XVII RTKs: ROS receptors","Ack family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type VII RTKs: Neurotrophin receptor/Trk fami
ly","Fer family","LIMK subfamily","Type IX RTKs: MuSK","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Csk family","Other PEK family kinases","TAK1 subfamily","H
H498 subfamily","Syk family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Gene expression (Transcription)",Disease,"Extracellular matrix organization","Developmental Biology","Cell Cycle","Neuronal System",Metabolism,"Cell-Cell commun
ication","Cellular responses to external stimuli","Organelle biogenesis and maintenance","Circadian Clock",Hemostasis,"Programmed Cell Death","Cytokine Signaling in Immune system","Signaling by Recept
or Tyrosine Kinases","RNA Polymerase II Transcription","Infectious disease","Non-integrin membrane-ECM interactions","Nervous system development",Mitotic,"Intracellular signaling by second messengers"
,"Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Transmission across Chemical Synapses","Metabolism of lipids","Signaling by GPCR","Adaptive 
Immune System","Signaling by Hippo","Cell junction organization","Cellular responses to stress","MAPK family signaling cascades","Cilium Assembly","ECM proteoglycans","Signaling by Non-Receptor Tyrosi
ne Kinases","Signaling by Hedgehog","MTOR signalling","Cell surface interactions at the vascular wall","Signaling by Rho GTPases",Apoptosis,"Signaling by WNT","Signaling by Interleukins","Signaling by
 NTRKs","Generic Transcription Pathway","HIV Infection","Interferon Signaling","Axon guidance","Leishmania infection","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","Toll-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Phospholipid metabolism","Signaling by VEGF","Signaling by MST1","Signaling by Insulin r
eceptor","Signaling by KIT in disease","GPCR downstream signalling","TCR signaling","Mitotic G1 phase and G1/S transition","Signaling by PDGFR in disease","Cell-extracellular matrix interactions","Cel
lular Senescence","Signaling by FGFR","Oncogenic MAPK signaling","MAPK1/MAPK3 signaling","Cargo trafficking to the periciliary membrane","Signaling by SCF-KIT","Signaling by NOTCH1 in Cancer","Signali
ng by PTK6","Hedgehog 'on' state","mTORC1-mediated signalling","Sphingolipid metabolism","RHO GTPase Effectors","Response of EIF2AK1 (HRI) to heme deficiency","Fc epsilon receptor (FCERI) signaling","
Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Neutrophil degranulation","Regulation of lipid metabolism by PPARalp
ha","Beta-catenin independent WNT signaling","Interleukin-2 family signaling","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Host Interactions of HIV factors",Interleukin-3,"Interle
ukin-5 and GM-CSF signaling","Interferon alpha/beta signaling","EPH-Ephrin signaling","Leishmania parasite growth and survival","HIV Life Cycle","G2/M Transition","Negative regulation of the PI3K/AKT 
network","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","Activation of NMDA receptors and postsynaptic events","Mitotic Prophase","Semaphorin interactions","PI Metabolism","VEGF
A-VEGFR2 Pathway","Insulin receptor signalling cascade","Signaling by FGFR3 in disease","Drug resistance of KIT mutants","Parasite infection","G alpha (q) signalling events","Generation of second mess
enger molecules","G1 Phase","Drug resistance of PDGFR mutants","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","VEGF ligand-receptor interactions","Oxidative Stres
s Induced Senescence","Signaling by FGFR4","Signaling by RAS mutants","Toll Like Receptor 4 (TLR4) Cascade","RAF/MAP kinase cascade","BBSome-mediated cargo-targeting to cilium","Signaling by NTRK3 (TR
KC)","Transcriptional Regulation by VENTX","Mitotic Metaphase and Anaphase","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RET signaling","Signaling by FGFR2 in disease","PTK6 Down-Regulation
","Interleukin-1 family signaling","Signaling by ROBO receptors","Sphingolipid de novo biosynthesis","RHO GTPases activate CIT","FCERI mediated Ca+2 mobilization","Caspase activation via Dependence Re
ceptors in the absence of ligand","Transcriptional regulation by RUNX1","IGF1R signaling cascade","Toll Like Receptor 2 (TLR2) Cascade","PPARA activates gene expression","Ca2+ pathway","PTEN Regulatio
n","Interleukin-2 signaling","Signalling to ERK5","Regulation of TP53 Activity","The role of Nef in HIV-1 replication and disease pathogenesis","Regulation of IFNA signaling","TP53 Regulates Transcrip
tion of DNA Repair Genes","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Late Phase of HIV Life Cycle","Centrosome maturation",PI5P,"PP2A an
d IER3 Regulate PI3K/AKT Signaling","FGFR1 mutant receptor activation","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","Nuclear Envelope Breakdown","Sema4D in semap
horin signaling","Synthesis of PIPs at the plasma membrane","VEGFR2 mediated cell proliferation","IRS-mediated signalling","EPHB-mediated forward signaling","Signaling by FGFR3 point mutants in cancer
","Dasatinib-resistant KIT mutants","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Cyclin D associated events in G1","Imatinib-resistant PDGFR mutants","VEGF binds to VE
GFR leading to receptor dimerization","Negative regulation of FGFR4 signaling","Signaling downstream of RAS mutants","Signalling to ERKs","MyD88-independent TLR4 cascade","Activated NTRK3 signals thro
ugh PI3K","Activation of TRKA receptors","Mitotic Anaphase","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","FGFR2 mutant receptor activation","Interleukin-1 signaling","Negative regulation 
of MAPK pathway","Role of ABL in ROBO-SLIT signaling","RUNX1 regulates transcription of genes involved in BCR signaling","CRMPs in Sema3A signaling","Ephrin signaling","IRS-related events triggered by
 IGF1R","Toll Like Receptor TLR6:TLR2 Cascade","Regulation of PTEN stability and activity","Regulation of TP53 Activity through Phosphorylation","Nef and signal transduction","FCGR3A-mediated IL10 syn
thesis","Transcription of the HIV genome","Loss of proteins required for interphase microtubule organization from the centrosome","Signaling by activated point mutants of FGFR1","Recruitment of mitoti
c centrosome proteins and complexes","MAP kinase activation","Activation of RAC1 downstream of NMDARs","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Sema4D mediated inhibition of cell attachment and mi
gration","PI3K Cascade","FGFR3 mutant receptor activation","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-term potentia
tion","Spry regulation of FGF signaling","Signalling to RAS","TRIF(TICAM1)-mediated TLR4 signaling","NGF-independant TRKA activation","Separation of Sister Chromatids","Activation of AMPK downstream o
f NMDARs","Regulation of TP53 Expression and Degradation","Activated point mutants of FGFR2","Regulation of TP53 Activity through Acetylation","Prolonged ERK activation events","Negative feedback regu
lation of MAPK pathway","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","HIV Transcription Elon
gation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","p38MAPK events","IKK complex recruitment mediated
 by RIP1","activated TAK1 mediates p38 MAPK activation","Regulation of TP53 Degradation","PI5P Regulates TP53 Acetylation","Frs2-mediated activation","ARMS-mediated activation","Activation of IRF3/IRF
7 mediated by TBK1/IKK epsilon","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Nef Mediated CD4 Down-regulation","Tat-mediated elongation of the HIV-1 transcript","Activation of the A
P-1 family of transcription factors","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{FLT1,FLT4,KDR,MET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{Foretinib,849217-64-7,849217647,GSK1363089,XL880,"Foretinib (GSK1363089)",XL-880,EXEL-2880,EXEL2880,"GSK 1363089","XL 880",GSK089,"EXEL 2880",GSK-1363089,UNII-81FH7VK1C4,UNII81FH7VK1C4,81FH7VK1C4,GSK
-089,GSK1363089G,"Foretinib (XL-880)","Foretinib (XL880)",937176-80-2,937176802,C34H34F2N4O6,88Z,Foretinib(XL880),T3113,S1111,foretinib,XL880(GSK1363089)}

> <pdid>
PD003567

> <targets>
{"c-Met | VEGFR-PDGFR",VEGFR,c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{42642645}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.5307    1.1294    0.0000 O   0  0
    4.4481   -0.0574    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    6.8516   -1.0438    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    7.1996   -3.6192    0.0000 C   0  0
    8.6862   -3.4195    0.0000 F   0  0
    6.6296   -5.0067    0.0000 F   0  0
    8.1160   -4.8067    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  1  0
 16  8  1  0
 16 17  2  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22147

> <plate>
PLATE 003

> <well>
A6

> <supplier_cmpd_name>
NS 1619

> <ctcr_id>
12289

> <supplier_cmpd_id>
T3102

> <smiles>
Oc1ccc(cc1n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F

> <pd_targets>
{NFKB1,MAPT,CYP3A4,KCNMA1,PMP22,CYP2C9,NPSR1,HSP90AA1,KMT2A,FTL,NFO,AMPC,CYP1A2,CYP2C19,BLM,KCNU1}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,"Ion channel","Unclassified protein","Membrane receptor","Epigenetic regulator","Cytochrome P450","Voltage-gated ion channel","Family A G protein-coupled receptor",Re
ader,Hydrolase,"Cytochrome P450 family 3","Potassium channels","Cytochrome P450 family 2","Peptide receptor (family A GPCR)",Bromodomain,"Cytochrome P450 family 1","Cytochrome P450 family 3A","Calcium
-activated potassium channel","Cytochrome P450 family 2C","Short peptide receptor (family A GPCR)","Cytochrome P450 family 1A","Cytochrome P450 3A4","Cytochrome P450 2C9","Neuropeptide receptor","Cyto
chrome P450 1A1","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Other protein targets","Cytochrome P450","Voltage-gated ion channels","G protein-coupled receptors","Heat shock proteins","Chromatin modifying enzymes","CYP3 family"
,"Potassium channels","CYP2 family: drug metabolising subset","Neuropeptide S receptor","2.1.1.43 Histone methyltransferases (HMTs)","CYP1 family","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Immune System","Neuronal System",Metabolism,Hemostasis,"Developmental Biology",Disease,"Cell Cycle","Gene expression (Transcription)","Vesicle-mediated transport","DNA Repair",Reproduction,"Cytokine
 Signaling in Immune system","Transmission across Chemical Synapses","Metabolism of lipids","Platelet homeostasis","Nervous system development","Biological oxidations","Infectious disease",Mitotic,"RN
A Polymerase II Transcription","Membrane Trafficking","DNA Double-Strand Break Repair",Fertilization,"Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Bios
ynthesis of specialized proresolving mediators (SPMs)","Nitric oxide stimulates guanylate cyclase","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Phase I - Functionalization of comp
ounds","Leishmania infection","Mitotic G2-G2/M phases","Generic Transcription Pathway","trans-Golgi Network Vesicle Budding","Homology Directed Repair","Sperm Motility And Taxes","Interleukin-1 family
 signaling","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DHA-derived SPMs","cGMP effects","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and surv
ival","G2/M Transition","Transcriptional regulation by RUNX1","Golgi Associated Vesicle Biogenesis","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Interleukin-1 signali
ng","Post NMDA receptor activation events","Biosynthesis of maresins",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Centrosome maturation","RUNX1 regulates genes in
volved in megakaryocyte differentiation and platelet function","HDR through Homologous Recombination (HRR)","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Activation of AMPK downstream of NMDARs","Bios
ynthesis of maresin-like SPMs","CYP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Loss of proteins required for interphase microtubule organization from the centrosome","Aro
matic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Strand Exchange","Loss of Nlp from mitotic centrosomes","Presynaptic phase of homologous DNA pairing and stra
nd exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{153587-01-0,153587010,NS-1619,NS1619,"NS 1619",CHEMBL384903,C15H8F6N2O2,CHEBI:34879,MFCD00928190,ACMC-20agb2,ACMC20agb2,"NS 1619, powder",Lopac-N-170,LopacN170,Lopac0_000892,Lopac0000892,Lopac0-00089
2,"Lopac0 000892",BSPBio_001425,BSPBio001425,BSPBio-001425,"BSPBio 001425",KBioGR_000145,KBioGR000145,KBioGR-000145,"KBioGR 000145",KBioSS_000145,KBioSS000145,KBioSS-000145,"KBioSS 000145",MLS00217248
5,GTPL4272,SCHEMBL2820871,BCBcMAP01_000241,BCBcMAP01000241,BCBcMAP01-000241,"BCBcMAP01 000241",KBio2_,KBio2,KBio2-,T3102}

> <pdid>
PD015139

> <targets>
{"Potassium Channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{4552}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 N   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 C   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -2.6367   -3.3928    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 N   0  0
  -10.3891   -1.5230    0.0000 S   0  0
  -11.6912   -0.7784    0.0000 O   0  0
  -10.3834   -3.0230    0.0000 O   0  0
  -11.6852   -2.2782    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4978    0.7562    0.0000 C   0  0
    6.5012   -0.7438    0.0000 F   0  0
    7.7954    1.5087    0.0000 F   0  0
    7.7984    0.0089    0.0000 F   0  0
    2.5981   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  9 13  1  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
  2 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22148

> <plate>
PLATE 003

> <well>
A7

> <supplier_cmpd_name>
Alvelestat

> <ctcr_id>
11722

> <supplier_cmpd_id>
T3107

> <smiles>
c1(n(c(=O)c(cc1c1n(ncc1)C)C(=O)NCc1ccc(cn1)S(=O)(=O)C)c1cc(ccc1)C(F)(F)F)C

> <pd_targets>
{ELANE}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Complement cascade","Regulation of Complement cascade"}

> <broad_targets>
{ELANE}

> <broad_moa>
{"elastase inhibitor"}

> <synonyms>
{848141-11-7,848141117,Alvelestat,"Alvelestat (AZD9668)","Alvelestat (INN)","Alvelestat; AZD 9668",avelestat-azd9668,avelestatazd9668,"AZD 9668",AZD-9668,AZD9668,"AZD9668;AZD-9668;AZD 9668","AZD9668;A
ZD9668;AZD 9668",UNII-6Y5629322X,UNII6Y5629322X,"Alvelestat (AZD9688)",CHEMBL3617964,Avelestat,6Y5629322X,SCHEMBL5,T3107}

> <pdid>
PD012890

> <targets>
{"neutrophil elastase","neutrophil elastase"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{46861623}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 C   0  0
    5.1953   -1.5031    0.0000 C   0  0
    5.1932   -3.0039    0.0000 C   0  0
    6.4914   -3.7570    0.0000 C   0  0
    7.7918   -3.0092    0.0000 O   0  0
    6.4893   -5.2578    0.0000 C   0  0
    7.7857   -6.0124    0.0000 C   0  0
    7.7805   -7.5124    0.0000 C   0  0
    6.4789   -8.2579    0.0000 N   0  0
    5.1825   -7.5034    0.0000 C   0  0
    5.1876   -6.0034    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22149

> <plate>
PLATE 003

> <well>
A8

> <supplier_cmpd_name>
PFK-158

> <ctcr_id>
11723

> <supplier_cmpd_id>
T3105

> <smiles>
c12c(ccc(n1)C(F)(F)F)ccc(c2)/C=C/C(=O)c1ccncc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PFK158,T3105,PFK-158}

> <pdid>
PD098965

> <targets>
{PFKFB3,Apoptosis,Autophagy}

> <classes>
{Metabolism,Apoptosis,Autophagy}

> <pubchem_cids>
{132399065}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 41  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -2.5550   -4.4193    0.0000 C   0  0
   -4.0559   -4.4171    0.0000 C   0  0
   -4.8036   -3.1167    0.0000 O   0  0
   -4.8090   -5.7153    0.0000 C   0  0
   -6.3090   -5.7153    0.0000 C   0  0
   -7.0590   -7.0143    0.0000 C   0  0
   -6.3091   -8.3134    0.0000 C   0  0
   -4.8091   -8.3135    0.0000 C   0  0
   -4.0590   -7.0144    0.0000 C   0  0
   -4.0588   -9.6132    0.0000 N   0  0
   -4.8067  -10.9135    0.0000 C   0  0
   -4.0547  -12.2114    0.0000 C   0  0
   -2.5547  -12.2090    0.0000 O   0  0
   -1.8067  -10.9088    0.0000 C   0  0
   -2.5587   -9.6110    0.0000 C   0  0
   -7.0569   -9.6147    0.0000 O   0  0
   -6.3051  -10.9127    0.0000 C   0  0
   -8.5599   -7.0143    0.0000 C   0  0
   -9.3106   -5.7157    0.0000 C   0  0
   -9.3095   -8.3135    0.0000 C   0  0
  -10.0599   -7.0149    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8926    3.7566    0.0000 C   0  0
    2.5981   -1.5000    0.0000 F   0  0
    6.3933   -3.4806    0.0000 Br  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 17 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  3 32  1  0
 32 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  1  0
 36 37  1  0
  1 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22150

> <plate>
PLATE 003

> <well>
A9

> <supplier_cmpd_name>
Atopaxar Hydrobromide

> <ctcr_id>
12769

> <supplier_cmpd_id>
T1986L

> <smiles>
c1(c(c(cc2c1C(=N)N(C2)CC(=O)c1cc(c(c(c1)N1CCOCC1)OC)C(C)(C)C)OCC)OCC)F.Br

> <pd_targets>
{F2R}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Atopaxar hydrobromide",474550-69-1,474550691,UNII-K3D2WJ7U0I,UNIIK3D2WJ7U0I,"E 5555 hydrobromide",K3D2WJ7U0I,"Atopaxar hydrobromide (USAN)",ER-172594-06,ER17259406,"ER 172594-06 HBr","ER 17259406 HB
r",943239-67-6,943239676,474544-83-7,474544837,"E5555 hydrobromide",Atopaxar(E5555),Tube202,E55555,MLS0060,T1986L,"Atopaxar Hydrobromide"}

> <pdid>
PD050167

> <targets>
{PAR-1}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{22929978}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 40  0  0  1  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  1  0  0  0
   -5.3229    1.2135    0.0000 C   0  0  1  0  0  0
   -5.7863    2.6401    0.0000 C   0  0
   -6.2045    0.0000    0.0000 O   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -5.7862   -2.6402    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0  1  0  0  0
   -2.6012    3.0008    0.0000 C   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9051    5.2502    0.0000 C   0  0
   -5.2041    6.0003    0.0000 C   0  0
   -5.2042    7.5003    0.0000 C   0  0
   -3.9052    8.2503    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -2.6061    6.0003    0.0000 N   0  0
   -3.9052    9.7510    0.0000 C   0  0
   -5.2031   10.5032    0.0000 C   0  0
   -5.2007   12.0032    0.0000 C   0  0
   -3.9005   12.7512    0.0000 C   0  0
   -2.6027   11.9991    0.0000 C   0  0
   -1.3025   12.7471    0.0000 F   0  0
   -2.6050   10.4991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12  7  1  0
 11 13  1  0
 14 13  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 15 21  1  0
 21 10  1  0
 21 22  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22151

> <plate>
PLATE 003

> <well>
A10

> <supplier_cmpd_name>
Vorapaxar sulfate

> <ctcr_id>
8192

> <supplier_cmpd_id>
T3098

> <smiles>
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5

> <pd_targets>
{F2R}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{F2R}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{Vorapaxar,618385-01-6,618385016,Zontivity,"Sch 530348",SCH-530348,SCH530348,"Vorapaxar free base",UNII-ZCE93644N2,UNIIZCE93644N2,MK-5348,MK5348,CHEMBL493982,CHEBI:82702,ZCE93644N2,"705260-08-8 (sulfa
te)","705260088 (sulfate)","618385-01-6 (free base)","618385016 (free base)","Vorapaxar (USAN:INN)",an-6-yl)carbamate,an6yl)carbamate,Vorap,T7013,T3098,1755,S8067,"Vorapaxar sulfate",vorapaxar,"SCH 53
0348"}

> <pdid>
PD003611

> <targets>
{Protease-activated Receptor,Protease-Activated Receptor (PAR)}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{10077130}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7547    0.0000 C   0  0
    2.5943    3.0056    0.0000 C   0  0
    3.8928    3.7565    0.0000 C   0  0
    3.8918    5.2565    0.0000 C   0  0
    5.1903    6.0074    0.0000 Br  0  0
    2.5923    6.0056    0.0000 C   0  0
    1.2937    5.2548    0.0000 C   0  0
   -0.0058    6.0039    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20  5  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22152

> <plate>
PLATE 003

> <well>
A11

> <supplier_cmpd_name>
Selumetinib

> <ctcr_id>
2560

> <supplier_cmpd_id>
T6218

> <smiles>
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO

> <pd_targets>
{EGFR,MAP2K1,MAP2K2,MAP3K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","STE protein kinase STE11 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE7 family","Receptor ty
rosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","STE11 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","Signaling by NTRKs","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Gastr
in-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Frs2-mediated activation","Immune System","Innate Immune System",
"Toll-like Receptor Cascades","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor TLR6:TLR2 Cascade","MyD88:MAL(TIRAP) cascade initiated on plasma membrane"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Selumetinib,606143-52-6,606143526,AZD6244,"AZD 6244",ARRY-142886,ARRY142886,AZD-6244,"Selumetinib (AZD6244)","ARRY 142886","AZD6244 (Selumetinib)",ARRY-886,ARRY886,UNII-6UH91I579U,UNII6UH91I579U,CHEM
BL1614701,CHEBI:90227,6UH91I579U,NCGC00189073-01,NCGC0018907301,NCGC00189073-02,NCGC0018907302,C17H15BrClFN4O,T2508,T6218,S1008,Binimetinib,AZD6244(Selumetinib)}

> <pdid>
PD003249

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10127622}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.2500   -0.5923    0.0000 S   0  0
   -4.9546    1.9903    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 C   0  0
   -3.0655    4.4450    0.0000 C   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.1532    0.5134    0.0000 C   0  0
   -8.6524    0.4669    0.0000 C   0  0
   -9.4423    1.7421    0.0000 C   0  0
  -10.9424    1.6956    0.0000 C   0  0
  -12.4417    1.6491    0.0000 N   0  0
   -8.7329    3.0637    0.0000 C   0  0
   -7.2337    3.1102    0.0000 C   0  0
   -9.5233    4.3396    0.0000 C   0  0
  -11.0226    4.2941    0.0000 F   0  0
   -8.8135    5.6610    0.0000 F   0  0
  -10.3126    5.6152    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  3  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22153

> <plate>
PLATE 003

> <well>
B2

> <supplier_cmpd_name>
Enzalutamide

> <ctcr_id>
3700

> <supplier_cmpd_id>
T6002

> <smiles>
CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C2(C)C)c3ccc(C#N)c(c3)C(F)(F)F

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor antagonist"}

> <synonyms>
{Enzalutamide,915087-33-1,915087331,MDV3100,MDV-3100,"Enzalutamide (MDV3100)","MDV 3100",XTANDI,"MDV3100 (Enzalutamide)",UNII-93T0T9GKNU,UNII93T0T9GKNU,"MDV3100 Enzalutamide",93T0T9GKNU,CHEBI:68534,"E
nzalutamide (USAN:INN)",Enzalutamid,"Xtandi (TN)",144333,T6002,755605,S1250}

> <pdid>
PD004101

> <targets>
{Androgen Receptor,P450,Autophagy}

> <classes>
{Androgen Receptor Inhibitor,Endocrinology & Hormones,Autophagy,Others}

> <pubchem_cids>
{15951529}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22154

> <plate>
PLATE 003

> <well>
B3

> <supplier_cmpd_name>
PD0325901

> <ctcr_id>
2413

> <supplier_cmpd_id>
T6189

> <smiles>
OCC(O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F

> <pd_targets>
{MAP2K2,MAP2K1,BRAF,MAPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","STE protein kinase STE7 family","TKL protein kinase RAF family","CMGC protein kinase 
MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",
"STE7 family","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","RAF family","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Prolonged ERK activation events","MAP kinase activation","Frs2-mediated activation","ARMS-mediated activation","M
APK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{"N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide","N(2,3dihydroxypropoxy)3,4difluoro2(2fluoro4iodoanilino)benzamide",391209-97-5,391209975,SCHEMBL453656,CHEMBL450775,CHEBI:9
4389,HMS3244G07,HMS3244G08,HMS3244H07,HMS3295C05,HMS3654C09,BCP01841,MFCD09909925,AKOS015896067,ES-0007,ES0007,NCGC00189075-02,NCGC0018907502,AC-,AC,S1036,PD0325901}

> <pdid>
PD006105

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10206158}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 62 66  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    5.1000    0.7500    0.0000 O   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  0
   38.9032    2.6332    0.0000 C   0  0
   38.2885    1.2649    0.0000 S   0  0
   39.1665    0.0487    0.0000 O   0  0
   39.7808    1.4169    0.0000 O   0  0
   36.7953    1.1135    0.0000 C   0  0
   35.9168    2.3304    0.0000 C   0  0
   34.4237    2.1789    0.0000 N   0  0
   33.5452    3.3958    0.0000 C   0  0
   32.0546    3.2447    0.0000 C   0  0
   31.0526    4.3610    0.0000 O   0  0
   29.7002    3.7421    0.0000 C   0  0
   29.8358    2.2610    0.0000 C   0  0
   31.3025    1.9468    0.0000 C   0  0
   28.4006    4.4925    0.0000 C   0  0
   28.4005    5.9925    0.0000 C   0  0
   27.1015    6.7425    0.0000 C   0  0
   25.8025    5.9924    0.0000 C   0  0
   24.5034    6.7424    0.0000 N   0  0
   23.2044    5.9924    0.0000 C   0  0
   23.2044    4.4924    0.0000 N   0  0
   24.5034    3.7424    0.0000 C   0  0
   24.5004    2.2416    0.0000 N   0  0
   23.1995    1.4930    0.0000 C   0  0
   23.1943   -0.0070    0.0000 C   0  0
   21.8927   -0.7525    0.0000 C   0  0
   20.5962    0.0020    0.0000 C   0  0
   19.2954   -0.7466    0.0000 O   0  0
   19.2924   -2.2474    0.0000 C   0  0
   17.9916   -2.9960    0.0000 C   0  0
   17.9863   -4.4961    0.0000 C   0  0
   16.6847   -5.2416    0.0000 C   0  0
   15.3883   -4.4871    0.0000 C   0  0
   15.3934   -2.9872    0.0000 C   0  0
   14.0970   -2.2327    0.0000 F   0  0
   16.6950   -2.2416    0.0000 C   0  0
   20.6014    1.5020    0.0000 C   0  0
   19.3050    2.2565    0.0000 Cl  0  0
   21.9030    2.2475    0.0000 C   0  0
   25.8025    4.4924    0.0000 C   0  0
   27.1015    3.7424    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 51  1  0
 48 58  1  0
 58 59  1  0
 58 60  2  0
 60 45  1  0
 43 61  1  0
 61 39  1  0
 61 62  2  0
 62 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22155

> <plate>
PLATE 003

> <well>
B4

> <supplier_cmpd_name>
Lapatinib Ditosylate

> <ctcr_id>
2541

> <supplier_cmpd_id>
T6235

> <smiles>
Cc1ccc(cc1)[S](O)(=O)=O.Cc2ccc(cc2)[S](O)(=O)=O.C[S](=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <pd_targets>
{AURKB,RET,ERBB2,EGFR,ABL1,ABCB11,PDGFRB,ERBB3,KCNH2,CYP3A5,CDK2,INSR,PIK3C2B,TUBA1A,SLK,KMT2A,MEN1,PI4KB,MAP2K5,STK10,MAP2K7,RIPK2,CYP3A4,PIK3C2G,ERBB4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Structural protein","Epigenetic regulator",Kinase,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450",Transferase,Reader,"Protein Kinase","ATP
-binding cassette","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Other protein kinase group","TK protein kinase group","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P45
0 family 3A","CMGC protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR fami
ly","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Cytochrome P450 3A5","CMGC protein kinase CDK family","Tyrosine protein kinase InsR family","STE protein kinase STE20 f
amily","STE protein kinase STE7 family","TKL protein kinase RIPK family","Cytochrome P450 3A4","CMGC protein kinase CDC2 subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x
.x)",Tubulins,"Receptor kinases","ABCB subfamily","Potassium channels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Steri
le 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","
STE20 family","1-phosphatidylinositol 4-kinase family","STE7 family","TKL: Tyrosine kinase-like","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"CDK1 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type III RTKs: PD
GFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology","Signal Transduction",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Immune System","Neuronal System",Mitotic,"Nervous system developm
ent","Signaling by GPCR","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Cardiac conduction","Biological oxidations","RNA Polymerase II Transcription","Sign
aling by Receptor Tyrosine Kinases","Innate Immune System","Transmission across Chemical Synapses","M Phase","Axon guidance","GPCR downstream signalling","Leishmania infection","Metabolism of steroids
","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Signali
ng by NTRKs","Neutrophil degranulation","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Mit
otic Metaphase and Anaphase","RET signaling","Semaphorin interactions","G alpha (q) signalling events","Parasite infection","Bile acid and bile salt metabolism","Negative regulation of the PI3K/AKT ne
twork","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phag
ocytosis","Synthesis of bile acids and bile salts",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome mat
uration","Synthesis of PIPs at the Golgi membrane","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Separation of Si
ster Chromatids","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Biosynthesis of maresin-like 
SPMs","Long-term potentiation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","activated
 TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Lapatinib Ditosylate",388082-77-7,388082777,Tykerb,Tyverb,"Lapatinib (GW-572016) Ditosylate","Lapatinib (GW572016) Ditosylate","Lapatinib (ditosylate)",388082-78-8,388082788,UNII-4WK72K94MC,UNII4WK7
2K94MC,4WK72K94MC,"388082-77-7 (ditosylate)","388082777 (ditosylate)","Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)","Lapatinib Ditosylate (Tykerb, Tyverb, GW572016)",Tyker,T6235,T0078L,S1028,"Lap
atinib ditosylate monohydrate",lapatinib}

> <pdid>
PD003505

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9941095}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 16 17  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 S   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4447    1.8344    0.0000 C   0  0
   -7.3266    3.0478    0.0000 O   0  0
   -3.9492    0.8772    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
 10  6  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 10  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22156

> <plate>
PLATE 003

> <well>
B5

> <supplier_cmpd_name>
Emtricitabine

> <ctcr_id>
7394

> <supplier_cmpd_id>
T6214

> <smiles>
NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2

> <pd_targets>
{ALB,POL}

> <pathway_gtopdb>
{"Secreted protein",Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Recycling of bile acids and salts"}

> <broad_targets>
{}

> <broad_moa>
{"nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{Emtricitabine,143491-57-0,143491570,Emtriva,Coviracil,(-)-FTC,()FTC,524W91,BW-524W91,BW524W91,Racivir,(-)-2'-Deoxy-5-fluoro-3'-thiacytidine,()2'Deoxy5fluoro3'thiacytidine,UNII-G70B4ETF4S,UNIIG70B4ETF
4S,"BW 524W91",143491-54-7,143491547,"(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine","()beta2',3'dideoxy5fluoro3'thiacytidine",CHEBI:31536,FTC-(-),FTC(),FTC,5-Fluoro-1,5Fluoro1,T6214,S1704}

> <pdid>
PD009667

> <targets>
{"Reverse Transcriptase"}

> <classes>
{}

> <pubchem_cids>
{60877}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4897   -5.2632    0.0000 O   0  0
    5.1873   -7.5117    0.0000 N   0  0
    6.4855   -8.2648    0.0000 C   0  0  2  0  0  0
    7.7850   -7.5140    0.0000 C   0  0
    9.0840   -8.2640    0.0000 O   0  0
    7.7855   -6.0132    0.0000 O   0  0
    9.0850   -5.2623    0.0000 C   0  0
    9.0855   -3.7623    0.0000 C   0  0
   10.3840   -6.0123    0.0000 C   0  0
   10.3841   -4.5125    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7798  -10.5202    0.0000 C   0  0
    7.7746  -12.0202    0.0000 C   0  0
    6.4729  -12.7657    0.0000 C   0  0
    5.1765  -12.0112    0.0000 C   0  0
    5.1817  -10.5112    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22157

> <plate>
PLATE 003

> <well>
B6

> <supplier_cmpd_name>
DAPT

> <ctcr_id>
7184

> <supplier_cmpd_id>
T6202

> <smiles>
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c2ccccc2

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,RORC}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel","Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily","Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone recept
or subfamily 1 group F member 3"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin",Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells","Gene expression (Transcription)","RNA Polymerase II Transcription
","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{dapt,208255-80-5,208255805,"DAPT (GSI-IX)","DAPT (GSIIX)",GSI-IX,GSIIX,"gamma-Secretase Inhibitor IX","gammaSecretase Inhibitor IX",CHEBI:86193,LY-374973,LY374973,CHEMBL255682,MFCD04974585,"N-(N-(3,5
-difluorophenacetyl)-L-alanyl)-S-phenylglycine tert-butyl ester","N(N(3,5difluorophenacetyl)Lalanyl)Sphenylglycine tertbutyl ester",N-(N-(3,N(N(3,5-Difluorophenacetyl-L-alanyl))-S-phenylglycin,5Difluo
rophenacetylLalanyl))Sphenylglycin,T6202,S2215,DAPT}

> <pdid>
PD010823

> <targets>
{Beta Amyloid,Gamma-secretase,Amyloid-²,Apoptosis,Autophagy,Notch,³-secretase}

> <classes>
{Apoptosis,Autophagy,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{5311272}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 51 57  0  0  1  0            999 V2000
    8.5540   -0.3292    0.0000 C   0  0
    7.0615   -0.4789    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0  1  0  0  0
    7.3222   -3.0635    0.0000 C   0  0  2  0  0  0
    6.7075   -4.4318    0.0000 C   0  0
    8.8145   -2.9122    0.0000 O   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -9.1031    5.2364    0.0000 C   0  0
  -10.4068    5.9800    0.0000 O   0  0
  -11.7031    5.2236    0.0000 C   0  0
  -13.0067    5.9672    0.0000 C   0  0  2  0  0  0
  -14.3561    5.3419    0.0000 C   0  0
  -15.3634    6.4534    0.0000 O   0  0
  -14.6175    7.7548    0.0000 C   0  0  1  0  0  0
  -13.1493    7.4476    0.0000 C   0  0
  -13.7278    8.9469    0.0000 C   0  0
  -12.2347    8.7954    0.0000 N   0  0
  -11.2423    9.9021    0.0000 C   0  0
   -9.8781    9.2784    0.0000 N   0  0
  -10.0497    7.7883    0.0000 C   0  0
  -11.5199    7.4910    0.0000 N   0  0
  -16.0999    7.8821    0.0000 C   0  0
  -16.9583    6.6520    0.0000 C   0  0
  -18.4528    6.7804    0.0000 C   0  0
  -19.0889    8.1389    0.0000 C   0  0
  -20.5834    8.2672    0.0000 F   0  0
  -18.2305    9.3690    0.0000 C   0  0
  -16.7360    9.2406    0.0000 C   0  0
  -15.8776   10.4707    0.0000 F   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 34 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 37  1  0
 34 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 42  1  0
 48 49  1  0
 28 50  1  0
 50 51  2  0
 51 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22158

> <plate>
PLATE 003

> <well>
B7

> <supplier_cmpd_name>
Posaconazole

> <ctcr_id>
7110

> <supplier_cmpd_id>
T6211

> <smiles>
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4

> <pd_targets>
{CYP11B2,CYP17A1,CYP3A4,CYP51B,CYP11B1,CYP19A1,CYP51,ERG11,CYP2C9,CYP8B1,ABCB11}

> <pathway_gtopdb>
{Enzyme,Transporter,"Cytochrome P450",Oxidoreductase,"Primary active transporter","Cytochrome P450 family 11","Cytochrome P450 family 17","Cytochrome P450 family 3","Cytochrome P450 family 51","Cytoch
rome P450 family 19","Cytochrome P450 family 2","ATP-binding cassette","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Cytochrome P450 family 3A","Cytochrome P450 family 51A","Cytochrome P4
50 family 19A","Cytochrome P450 family 2C","ABCB subfamily","Cytochrome P450 11B2","Cytochrome P450 17A1","Cytochrome P450 3A4","Cytochrome P450 51A1","Cytochrome P450 11B1","Cytochrome P450 19A1","Cy
tochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,Transporters,"Cytochrome P450","ATP-binding cassette transporter family",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP3 family","CYP2 family: drug metabolising subset",CYP5,"CYP7 and CYP8
 families","ABCB subfamily"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P
450 - arranged by substrate type","Metabolism of steroid hormones","Biosynthesis of DHA-derived SPMs","Bile acid and bile salt metabolism","Endogenous sterols","Androgen biosynthesis","Biosynthesis of
 maresins",Xenobiotics,"Synthesis of bile acids and bile salts","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","Sterols are 12-hydroxylated by CYP8B1","Synthesis of bile acids and bile salts v
ia 7alpha-hydroxycholesterol"}

> <broad_targets>
{CYP3A4}

> <broad_moa>
{"sterol demethylase inhibitor"}

> <synonyms>
{PB30668,NCGC00274060-02,NCGC0027406002,Posaconazole,171228-49-2,171228492,Noxafil,"Sch 56592",SCH56592,SCH-56592,"Posaconazole SP","Schering 56592",UNII-6TK1G07BHZ,UNII6TK1G07BHZ,6TK1G07BHZ,CHEMBL139
7,CHEBI:64355,pasaconazole,"Posaconazole (USAN:INN:BAN)","HSDB 7421",C37H42F2N8O4,Noxaf,T6211,S1257}

> <pdid>
PD011039

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{468595}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
   -2.6451  -10.6212    0.0000 N   0  0
   -1.2321  -10.1179    0.0000 S   0  0
   -0.0900  -11.0902    0.0000 O   0  0
   -1.5029  -11.5932    0.0000 O   0  0
   -0.9618   -8.6416    0.0000 O   0  0
   -2.1046   -7.6686    0.0000 C   0  0
   -1.8348   -6.1949    0.0000 C   0  0  2  0  0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 C   0  0  2  0  0  0
   -4.3546   -5.3029    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0  1  0  0  0
    1.3787    3.8597    0.0000 C   0  0
    1.8375    5.2879    0.0000 C   0  0
    3.3367    5.2926    0.0000 C   0  0
    4.3367    6.4106    0.0000 C   0  0
    5.8050    6.1036    0.0000 C   0  0
    6.2732    4.6786    0.0000 C   0  0
    5.2732    3.5606    0.0000 C   0  0
    3.8050    3.8675    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  1
  9 13  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 27 22  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 13  1  0
 31 16  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22159

> <plate>
PLATE 003

> <well>
B8

> <supplier_cmpd_name>
Pevonedistat

> <ctcr_id>
8260

> <supplier_cmpd_id>
T6332

> <smiles>
N[S](=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n2ccc3c(N[C@H]4CCc5ccccc45)ncnc23

> <pd_targets>
{NEDD8,UBA3,NAE1,GRK5,CSNK1A1,CA2}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Ligase,Kinase,Lyase,"Protein Kinase","AGC protein kinase group","CK1 protein kinase group","AGC protein kinase GRK family","CK1 protein kinase CK1 family","AGC protein k
inase GRK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Carbonic anhydrases","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","G protein-coupled receptor kinases (GRKs)","Casein kinase 1 (CK1) family","GRK4 s
ubfamily"}

> <pathway_reactome>
{"Metabolism of proteins","Immune System","Post-translational protein modification","Innate Immune System",Deubiquitination,"C-type lectin receptors (CLRs)","UCH proteinases","CLEC7A (Dectin-1) signal
ing","Dectin-1 mediated noncanonical NF-kB signaling","Signal Transduction",Disease,"Transport of small molecules","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and s
econd messengers","O2/CO2 exchange in erythrocytes","GPCR downstream signalling","Signaling by WNT in cancer","Erythrocytes take up carbon dioxide and release oxygen","G alpha (q) signalling events","
Signaling by AMER1 mutants","Truncations of AMER1 destabilize the destruction complex"}

> <broad_targets>
{NAE1,UBA3}

> <broad_moa>
{"nedd activating enzyme inhibitor"}

> <synonyms>
{Pevonedistat,MLN-4924,MLN4924,905579-51-3,905579513,"MLN 4924",UNII-S3AZD8D215,UNIIS3AZD8D215,"Pevonedistat (MLN-4924)","Pevonedistat (MLN4924)",S3AZD8D215,"905579-51-3 (free base)","905579513 (free 
base)",MLN-4924003,MLN4924003,1160295-21-5,1160295215,C21H25N5O4S,"Pevonedistat (USAN:INN)",pevonedistatum,3gzn,B39,"Pevonedistat (USAN)",T6332,HY-70062,15217,MLN4924,pevonedistat}

> <pdid>
PD003365

> <targets>
{NEDD8-activating Enzyme}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{16720766}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4947    0.7442    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
    0.0134   -5.9950    0.0000 F   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  3  0
 14 25  1  0
 25  2  1  0
 25 26  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22160

> <plate>
PLATE 003

> <well>
B9

> <supplier_cmpd_name>
Trelagliptin

> <ctcr_id>
7945

> <supplier_cmpd_id>
T6237

> <smiles>
CN1C(=O)C=C(N2CCCC(N)C2)N(Cc3cc(F)ccc3C#N)C1=O

> <pd_targets>
{DPP4}

> <pathway_gtopdb>
{Enzyme,Protease,"Serine protease","Serine protease SC clan","Serine protease S9B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S9: Prolyl oligopeptidase"}

> <pathway_reactome>
{"Metabolism of proteins","Peptide hormone metabolism","Incretin synthesis",secretion,"and inactivation",Synthesis,"and inactivation of Glucagon-like Peptide-1 (GLP-1)"}

> <broad_targets>
{DPP4}

> <broad_moa>
{"dipeptidyl peptidase inhibitor"}

> <synonyms>
{SCHEMBL175727,SYR472,CHEMBL4303381,HMS3653H11,BCP10450,NCGC00389507-02,NCGC0038950702,AK198919,DA-41072,DA41072,FT-0700380,FT0700380,SW220106-1,SW2201061,T6237,S7513,Trelagliptin}

> <pdid>
PD012587

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{11360300}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 33  0  0  0  0            999 V2000
   11.6690  -17.2800    0.0000 C   0  0
   10.3716  -16.5273    0.0000 O   0  0
   10.3737  -15.0265    0.0000 C   0  0
   11.6740  -14.2788    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
    9.0776  -12.7726    0.0000 C   0  0
    7.7794  -12.0195    0.0000 N   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    5.1830  -10.5134    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7601    0.0000 C   0  0
    7.7880   -6.0101    0.0000 C   0  0
   10.3771  -12.0218    0.0000 C   0  0
   11.6762  -12.7718    0.0000 O   0  0
   10.3776  -10.5210    0.0000 C   0  0
   11.6764   -9.7705    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 15 27  1  0
 27 28  1  0
 27 29  1  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22161

> <plate>
PLATE 003

> <well>
B10

> <supplier_cmpd_name>
Z-VAD(OMe)-FMK

> <ctcr_id>
1412

> <supplier_cmpd_id>
T6013

> <smiles>
COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)CF

> <pd_targets>
{CASP3,CAPN9}

> <pathway_gtopdb>
{Enzyme,Protease,Hydrolase,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Programmed Cell Death","Extracellular matrix organization",Apoptosis,"Degradation of the extracellular matrix","Intrinsic Pathway for Apoptosis","Apoptotic factor-mediated response","Cytochrome c-me
diated apoptotic response","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VADFM,z-vad-FMK,zvadFMK,MFCD02684037,211918-97-7,211918977,HMS3652F16,BCP07127,AKOS032960280,AK175664,DA-43423,DA43423,SY068305,T6013,S7023,Z-VAD(OMe)-FMK,Z-VAD-FMK}

> <pdid>
PD010650

> <targets>
{Caspase}

> <classes>
{Apoptosis}

> <pubchem_cids>
{5737}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 45  0  0  0  0            999 V2000
   -6.4810   -3.6830    0.0000 C   0  0
   -6.4959   -5.1829    0.0000 C   0  0
   -5.2041   -5.9470    0.0000 N   0  0
   -5.2168   -7.4469    0.0000 C   0  0
   -3.9242   -8.2079    0.0000 C   0  0
   -2.6188   -7.4691    0.0000 N   0  0
   -1.3239   -8.2279    0.0000 C   0  0
   -0.0189   -7.4867    0.0000 C   0  0
    1.2764   -8.2433    0.0000 C   0  0
    2.5792   -7.4998    0.0000 C   0  0
    2.5868   -5.9998    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.9015    0.7475    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6580   -2.9476    0.0000 C   0  0
   -2.1885   -3.7539    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2915   -5.2433    0.0000 N   0  0
   -0.0113   -5.9867    0.0000 C   0  0
   -2.6061   -5.9691    0.0000 C   0  0
   -3.8987   -5.2081    0.0000 C   0  0
    8.9969   -1.1213    0.0000 C   0  0
    8.9969   -2.6213    0.0000 S   0  0
    7.6976   -3.3708    0.0000 O   0  0
   10.2962   -3.3708    0.0000 O   0  0
    8.9969   -4.1213    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 24  1  0
 32 33  2  0
 33 20  1  0
 11 34  1  0
 34 35  2  0
 35  8  1  0
  6 36  1  0
 36 37  1  0
 37  3  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22162

> <plate>
PLATE 003

> <well>
B11

> <supplier_cmpd_name>
abemaciclib mesylate

> <ctcr_id>
3149

> <supplier_cmpd_id>
T3111

> <smiles>
CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2)CC1.CS(=O)(=O)O

> <pd_targets>
{CCNA2,CDK2,CCND3,CDK4,CDK6,CDK7,CDK1,GSC2,CCNT1,CDK9,CCNE1,REP,CCND1,KCNH2,CCNB1,CDK5,CDK5R1,CCNH,MNAT1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CMGC protein kinase group","Voltage-gated potassium channel","CMGC protein kinase CDK family
","CMGC protein kinase CDC2 subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Kinases (EC 2.7.x.x)","Anti-infective targets","Voltage-gated ion channels","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Viral protein targets","Po
tassium channels","Cyclin-dependent kinase (CDK) family","Coronavirus (CoV) proteins","Voltage-gated potassium channels","CDK7 subfamily","CDK1 subfamily","CDK4 subfamily","CDK9 subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Muscle contraction","Infectious disease",Mitotic,"Cardiac conduction","HIV Infection","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","SARS-CoV Infecti
ons","Phase 3 - rapid repolarisation","HIV Life Cycle","APC/C-mediated degradation of cell cycle proteins","G1 Phase","SARS-CoV-2 Infection","Late Phase of HIV Life Cycle","Activation of APC/C and APC
/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events in G1","SARS-CoV-2 Genome Replication and Transcription","Transcription of the HIV genome","APC/C:Cdc20 mediated degradat
ion of mitotic proteins","Replication of the SARS-CoV-2 genome","HIV Transcription Elongation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint"
,"Tat-mediated elongation of the HIV-1 transcript","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CDK4,CDK6}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{1231930-82-7,1231930827,"Abemaciclib mesylate",LY2835219,"LY2835219 Mesylate","Abemaciclib methanesulfonate",UNII-KKT462Q807,UNIIKKT462Q807,"Abemaciclib (methanesulfonate)",KKT462Q807,"1231930-82-7 (
mesylate)","1231930827 (mesylate)","Abemaciclib (ly2835219)",bemaciclib,"LY-2835219 methanesulfonate","LY2835219 methanesulfonate",T3111,T2381,S7158,"abemaciclib mesylate",Abemaciclib}

> <pdid>
PD038907

> <targets>
{CDK4/6,CDK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71576678}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 21 22  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.8983   -0.7512    0.0000 O   0  0
    3.8975   -2.2510    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 F   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
  8 20  1  0
 20 21  2  0
 21  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22163

> <plate>
PLATE 003

> <well>
C2

> <supplier_cmpd_name>
U-104

> <ctcr_id>
2518

> <supplier_cmpd_id>
T2017

> <smiles>
N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1

> <pd_targets>
{CA1,CA9,CA12,CA7,CA2,MTCA1,CA4}

> <pathway_gtopdb>
{Enzyme,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Immune System","Cellular responses to external stimuli",Metabolism,"Transport of small molecules","Cytokine Signaling in Immune system","Cellular responses to stress","Reversible hydration of carbon
 dioxide","O2/CO2 exchange in erythrocytes","Signaling by Interleukins","Cellular response to hypoxia","Erythrocytes take up carbon dioxide and release oxygen","Interleukin-12 family signaling","Regul
ation of gene expression by Hypoxia-inducible Factor","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{CA1,CA12,CA2,CA9}

> <broad_moa>
{"carbonic anhydrase inhibitor"}

> <synonyms>
{10,178606-66-1,178606661,U-104,U104,4-(3-(4-fluorophenyl)ureido)benzenesulfonamide,4(3(4fluorophenyl)ureido)benzenesulfonamide,1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)urea,1(4fluorophenyl)3(4sulfamoy
lphenyl)urea,SLC-0111,SLC0111,mst-104,mst104,4-(((4-Fluorophenyl)carbamoyl)amino)benzenesulfonamide,4(((4Fluorophenyl)carbamoyl)amino)benzenesulfonamide,NSC213841,CHEMBL1615281,"Carbonic Anhydrase IX/
XII Inhibitor II(U-1","Carbonic Anhydrase IX/XII Inhibitor II(U1",T2017,S2866}

> <pdid>
PD010539

> <targets>
{"Carbonic Anhydrase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{310360}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 19  0  0  0  0            999 V2000
    5.2011   -1.5115    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    6.4926   -3.7656    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8891   -6.7578    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22164

> <plate>
PLATE 003

> <well>
C3

> <supplier_cmpd_name>
Teriflunomide

> <ctcr_id>
4719

> <supplier_cmpd_id>
T3044

> <smiles>
CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide,2cyano3hydroxyN(4(trifluoromethyl)phenyl)but2enamide,"2 cyano 3 hydroxy N (4 (trifluoromethyl)phenyl)but 2 enamide",1185240-22-5,118524022
5,"1185240 22 5","Teriflunomide-E Isomer","TeriflunomideE Isomer",T3044,S4169,Teriflunomide}

> <pdid>
PD010419

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{54677977}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    6.1718    0.7439    0.0000 N   0  0
    7.0537   -0.4695    0.0000 C   0  0
    8.5454   -0.3119    0.0000 O   0  0
    6.4430   -1.8405    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2966   -4.8284    0.0000 N   0  0
    3.9200   -5.8774    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22165

> <plate>
PLATE 003

> <well>
C4

> <supplier_cmpd_name>
TPCA-1

> <ctcr_id>
6789

> <supplier_cmpd_id>
T3049

> <smiles>
NC(=O)Nc1sc(cc1C(N)=O)c2ccc(F)cc2

> <pd_targets>
{IKBKB,JAK2,EIF2AK2,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Kinase,Reader,"Protein Kinase",Bromodomain,"Other protein kinase group","TK protein kinase group","Other protein kinase IKK family","Tyrosine protein kinase JakA family"
,"Other protein kinase PEK family","Other protein kinase PKR"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TK: Tyrosine kinase","IKK family","Non-receptor tyrosine kinases (nRTKs)","PEK family","Janus kinase (JakA) family","Other 
PEK family kinases"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Innate Immune System",Mitotic,"Infectious disease","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","Influenza Infection","Toll Like Receptor
 4 (TLR4) Cascade","G1 Phase","NS1 Mediated Effects on Host Pathways","MyD88-independent TLR4 cascade","Cyclin D associated events in G1","Inhibition of PKR","TRIF(TICAM1)-mediated TLR4 signaling","IK
K complex recruitment mediated by RIP1"}

> <broad_targets>
{IKBKB}

> <broad_moa>
{"IKK inhibitor"}

> <synonyms>
{PCA,TPCA-1,TPCA1,507475-17-4,507475174,5-(4-Fluorophenyl)-2-ureidothiophene-3-carboxamide,5(4Fluorophenyl)2ureidothiophene3carboxamide,"IKK-2 Inhibitor IV","IKK2 Inhibitor IV",2-(carbamoylamino)-5-(4
-fluorophenyl)thiophene-3-carboxamide,2(carbamoylamino)5(4fluorophenyl)thiophene3carboxamide,(5-(p-Fluorophenyl)-2-ureido)thiophene-3-carboxamide,(5(pFluorophenyl)2ureido)thiophene3carboxamide,CHEMBL2
57167,MFCD,T3049,2559,"EMD 401481",S2824,401481}

> <pdid>
PD002651

> <targets>
{IKK}

> <classes>
{}

> <pubchem_cids>
{9903786}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  5
    2.5973   -1.5031    0.0000 N   0  3
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 N   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
  -10.8690    1.0150    0.0000 F   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 19 20  1  0
 20 10  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22166

> <plate>
PLATE 003

> <well>
C5

> <supplier_cmpd_name>
PD 169316

> <ctcr_id>
1408

> <supplier_cmpd_id>
T2432

> <smiles>
[O-][N+](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4

> <pd_targets>
{GMNN,RECQL,MAPT,THRB,THPO,NFKB1,PMP22,BLM,CHRM1,ALOX5,LMNA,NS1,MAPK1,KMT2A,MEN1,CYP3A4,ALDH1A1,NPSR1,TYR,MTOR}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Other cytosolic protein","Transcription factor","Membrane receptor","Other nuclear protein","Epigenetic regulator",Protease,"Nuclear receptor","Family A G protein-coupl
ed receptor",Oxidoreductase,Kinase,Reader,"Cytochrome P450","Cysteine protease","Nuclear hormone receptor subfamily 1","Small molecule receptor (family A GPCR)","Protein Kinase",Bromodomain,"Cytochrom
e P450 family 3","Peptide receptor (family A GPCR)","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group A","Monoamine receptor","CMGC protein kinase group","Cytochrome P450 family 
3A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Cysteine protease C1A family","Nuclear hormone receptor subfamily 1 group A member 2","Acetylcholine receptor","CMGC prote
in kinase MAPK family","Cytochrome P450 3A4","Neuropeptide receptor","Atypical protein kinase PIKK family","CMGC protein kinase ERK1","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Eicosanoid turnover","Kinases (EC 2.7.x.x)","Cytochrome P450","1.-.-.- Oxidoreductases","1A. Thyroid hormone receptors","A
cetylcholine receptors (muscarinic)",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family","Neuropeptide S receptor",Atypical,"Mitogen-activated protein kinases (MAP kinases)","P
hosphatidyl inositol 3' kinase-related kinases (PIKK) family","ERK subfamily","FRAP subfamily"}

> <pathway_reactome>
{"Cell Cycle","Neuronal System","Metabolism of proteins",Hemostasis,"Immune System","Developmental Biology","DNA Repair","Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)",Mito
tic,"Transmission across Chemical Synapses","Post-translational protein modification","Platelet activation","signaling and aggregation","Cytokine Signaling in Immune system","Nervous system developmen
t","DNA Double-Strand Break Repair","Signaling by GPCR","Metabolism of lipids","Innate Immune System","Biological oxidations","Infectious disease","Metabolism of amino acids and derivatives","RNA Poly
merase II Transcription","Mitotic G1 phase and G1/S transition","Neurotransmitter receptors and postsynaptic signal transmission",SUMOylation,"Platelet Aggregation (Plug Formation)","Signaling by Inte
rleukins","EGR2 and SOX10-mediated initiation of Schwann cell myelination","Homology Directed Repair","GPCR ligand binding","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Toll-
like Receptor Cascades","Phase I - Functionalization of compounds","Leishmania infection","Melanin biosynthesis","Generic Transcription Pathway","G1/S Transition","Activation of NMDA receptors and pos
tsynaptic events","SUMO E3 ligases SUMOylate target proteins","Interleukin-1 family signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Class A/1 (Rhodopsin-like 
receptors)","Biosynthesis of DPA-derived SPMs","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Leishmania parasite growth
 and survival","Transcriptional Regulation by TP53","Activation of the pre-replicative complex","Post NMDA receptor activation events","SUMOylation of intracellular receptors","Interleukin-1 signaling
","HDR through Homologous Recombination (HRR)","Amine ligand-binding receptors","Biosynthesis of DPAn-3 SPMs","Mitotic Anaphase","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins"
,"Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Activation of AMPK downstream of NMDARs","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Homologous D
NA Pairing and Strand Exchange","Muscarinic acetylcholine receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","Nuclear Envelope (NE) Reassembly","MAP kinase activation","Biosynthesis of ma
resin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Initiation
 of Nuclear Envelope (NE) Reformation","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"PD 169316",152121-53-4,152121534,"152121 53 4",PD-169316,PD169316,4-(4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl)pyridine,4(4(4fluorophenyl)2(4nitrophenyl)1Himidazol5yl)pyridine,"4 (4 (4 f
luorophenyl) 2 (4 nitrophenyl) 1H imidazol 5",T2432,"EMD 513030",513030}

> <pdid>
PD002750

> <targets>
{"P38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{4712}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
  -12.2597  -11.5113    0.0000 F   0  0
  -11.1748  -10.4754    0.0000 C   0  0
  -11.5295   -9.0179    0.0000 C   0  0
  -10.4446   -7.9820    0.0000 C   0  0
   -9.0050   -8.4035    0.0000 C   0  0
   -8.6504   -9.8611    0.0000 C   0  0
   -9.7353  -10.8970    0.0000 C   0  0
   -7.9175   -7.3693    0.0000 C   0  0
   -8.2696   -5.9112    0.0000 O   0  0
   -6.4777   -7.7931    0.0000 C   0  0
   -5.3902   -6.7589    0.0000 C   0  0
   -3.9504   -7.1827    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 C   0  0
   -3.2175   -4.6910    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 28 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22167

> <plate>
PLATE 003

> <well>
C6

> <supplier_cmpd_name>
Droperidol

> <ctcr_id>
5208

> <supplier_cmpd_id>
T0990

> <smiles>
Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34

> <pd_targets>
{KDM4E,CYP3A4,HTR4,KCNH2,LMNA,HIF1A,ADRA1A,DRD2,RORC,CYP2D6,SCN1A,SCN2A,SCN3A,KMT2A,MEN1,POLB,MAPT,LEF,ADRA1B,AMPC,MAPK1,ADRA1D,DRD3,CHRM4,HTR1A,ADRA2A,HRH1,HTR2C,HTR2A,ADRA2C,ADRA2B,CHRM5,CACNA1C,CAC
NA1D,CACNA1F,CACNA1S,HTR2B,DRD4,PMP22,FTL}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Membrane receptor","Ion channel","Other nuclear protein","Transcription factor","Other cytosolic protein","Unclassified protein",Eraser,"Cytochrome P450","Family A G pr
otein-coupled receptor","Voltage-gated ion channel","Nuclear receptor",Reader,Protease,Hydrolase,Kinase,"Lysine demethylase","Cytochrome P450 family 3","Small molecule receptor (family A GPCR)","Potas
sium channels","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2","Voltage-gated sodium channel",Bromodomain,"Metallo protease","Protein Kinase","Voltage-gated calcium channel","Jumonji
 domain-containing","Cytochrome P450 family 3A","Monoamine receptor","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 2D","Metallo protease MAE 
clan","CMGC protein kinase group","Cytochrome P450 3A4","Serotonin receptor","Adrenergic receptor","Dopamine receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 2D6","Me
tallo protease M34 family","CMGC protein kinase MAPK family","Acetylcholine receptor","Histamine receptor","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Chromatin modifying enzymes","Cytochrome P450","G protein-coupled receptors","Voltage-gated ion channels","Nuclear hormone receptors","Kinases (EC 2.7.x.x)","1.14.11
.- Histone demethylases","CYP3 family","5-Hydroxytryptamine receptors","Potassium channels",Adrenoceptors,"Dopamine receptors","1F. Retinoic acid-related orphans","CYP2 family: drug metabolising subse
t","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Acetylcholine receptors (muscarinic)","Histamine receptors","Voltage-gated potassium channels","Mitogen-activated protein kinases (MAP kinases)","ER
K subfamily"}

> <pathway_reactome>
{Metabolism,Disease,"Muscle contraction","Cell Cycle","Cellular responses to external stimuli","Signal Transduction","Gene expression (Transcription)","DNA Repair","Neuronal System","Immune System","D
evelopmental Biology","Vesicle-mediated transport","Metabolism of lipids","Infectious disease","Cardiac conduction",Mitotic,"Cellular responses to stress","Signaling by GPCR","RNA Polymerase II Transc
ription","Biological oxidations","Base Excision Repair","Transmission across Chemical Synapses","Innate Immune System","Nervous system development","Membrane Trafficking","Biosynthesis of specialized 
proresolving mediators (SPMs)","Leishmania infection","Phase 3 - rapid repolarisation","M Phase","Cellular response to hypoxia","GPCR ligand binding","Generic Transcription Pathway","Phase I - Functio
nalization of compounds","Resolution of Abasic Sites (AP sites)","Neurotransmitter receptors and postsynaptic signal transmission","Uptake and actions of bacterial toxins","Toll-like Receptor Cascades
","EGR2 and SOX10-mediated initiation of Schwann cell myelination","trans-Golgi Network Vesicle Budding","Biosynthesis of DHA-derived SPMs","Leishmania parasite growth and survival","Mitotic Metaphase
 and Anaphase","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Class A/1 (Rhodopsin-like receptors)","Transcriptional regulation by RUNX3","Cytochrome P450 - arranged by su
bstrate type","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","Activation of NMDA receptors and postsynaptic events","Uptake and function of anthrax toxins","Toll Like R
eceptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Mitotic Anaphase","Amine ligand-binding
 receptors","RUNX3 Regulates Immune Response and Cell Migration",Xenobiotics,"PCNA-Dependent Long Patch Base Excision Repair","Post NMDA receptor activation events","MyD88 cascade initiated on plasma 
membrane","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","Nuclear Envelope (NE) Reassembly",Adrenoceptors,"Dopamine receptors","CYP2E1 reactions","Activa
tion of AMPK downstream of NMDARs","MAP kinase activation","Muscarinic acetylcholine receptors","Serotonin receptors","Histamine receptors","Initiation of Nuclear Envelope (NE) Reformation","MAPK targ
ets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ADRA1A,DRD2,DRD3,DRD4,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist"}

> <synonyms>
{droperidol,548-73-2,548732,Droleptan,Inapsine,Dehydrobenzperidol,Dridol,Properidol,Sintodril,Sintosian,Inapsin,Vetkalm,Halkan,Deidrobenzperidolo,Inopsin,Innovar,Inappin,Innovan,McN-JR-4749,McNJR4749,
Inoval,Dehidrobenzperidol,Droperidolum,Droperidolo,Leptanal,Le,T0990,SAM001247013,1501002,Prestw-360,Droperidol,CPD000058855,DROPERIDOL}

> <pdid>
PD001512

> <targets>
{}

> <classes>
{neuroleptic}

> <pubchem_cids>
{3168}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
   -5.0019    0.8454    0.0000 C   0  0
   -3.5348    0.5331    0.0000 N   0  0
   -2.5311    1.6478    0.0000 C   0  0
   -3.0705   -0.8941    0.0000 C   0  0
   -1.6026   -1.2066    0.0000 C   0  0
   -1.1384   -2.6339    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    0.7935   -4.3741    0.0000 C   0  0
   -0.1925   -5.5045    0.0000 C   0  0
    0.2934   -6.9236    0.0000 C   0  0
    1.7654   -7.2123    0.0000 C   0  0
    2.2513   -8.6314    0.0000 F   0  0
    2.7514   -6.0819    0.0000 C   0  0
    2.2654   -4.6628    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
 12 16  1  0
 16 17  3  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22168

> <plate>
PLATE 003

> <well>
C7

> <supplier_cmpd_name>
Citalopram HBr

> <ctcr_id>
6039

> <supplier_cmpd_id>
T1483

> <smiles>
CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3

> <pd_targets>
{SLC6A2,SLC6A4,NET,ADRA1A,ADRA1B,KCNH2,SLC6A3,NPC1,HTR1A,ALDH1A1,MAPK1,BLM,PMP22,NPSR1,SLC22A1,HRH1,HTR2C,HTR2B,SIGMAR1,ADRA1D,CACNA1C,LMNA,RORC,ALOX15,CHRM1,CYP3A4,CYP2C9,CYP2D6,CYP2C19,NFKB1,HTR2A,A
DRA2A,ADRA2B,ADRA2C,DRD2}

> <pathway_gtopdb>
{Transporter,"Membrane receptor","Ion channel",Enzyme,"Unclassified protein","Electrochemical transporter","Family A G protein-coupled receptor","Voltage-gated ion channel",Oxidoreductase,Kinase,"SLC 
superfamily of solute carriers","Small molecule receptor (family A GPCR)","Potassium channels","Protein Kinase","Peptide receptor (family A GPCR)","Voltage-gated calcium channel","SLC06 neurotransmitt
er transporter family","Monoamine receptor","Voltage-gated potassium channel","CMGC protein kinase group","Short peptide receptor (family A GPCR)","SLC22 family of organic cation and anion transporter
s","Adrenergic receptor","Serotonin receptor","CMGC protein kinase MAPK family","Neuropeptide receptor","Histamine receptor","CMGC protein kinase ERK1","Other nuclear protein","Transcription factor","
Other cytosolic protein","Nuclear receptor","Cytochrome P450","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","Cytochrome P450 family 2","Nuclear hormone receptor subfamily 1 group F
","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 family 2D","Nuclear hormone receptor subfamily 1 group F member 3","Acetylcholine receptor","Cytochrome P450 3A4","Cytochrome
 P450 2C9","Cytochrome P450 2D6","Cytochrome P450 2C19","Dopamine receptor"}

> <pathway_chembl>
{Transporters,Receptors,"Ion channels",Enzymes,"Other protein targets","SLC superfamily of solute carriers","G protein-coupled receptors","Voltage-gated ion channels","Kinases (EC 2.7.x.x)","Sigma rec
eptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Potassium channels","SLC65 NPC-type cholesterol transporters","5-Hydroxytryptamine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK fa
milies","Neuropeptide S receptor","SLC22 family of organic cation and anion transporters","Histamine receptors","Voltage-gated calcium channels","Monoamine transporter subfamily","Voltage-gated potass
ium channels","Mitogen-activated protein kinases (MAP kinases)","Organic cation transporters (OCT)","ERK subfamily","Nuclear hormone receptors","Eicosanoid turnover","Cytochrome P450","1F. Retinoic ac
id-related orphans",Lipoxygenases,"Acetylcholine receptors (muscarinic)","CYP3 family","CYP2 family: drug metabolising subset","Dopamine receptors"}

> <pathway_reactome>
{"Neuronal System","Signal Transduction","Muscle contraction",Disease,"Transport of small molecules",Metabolism,"Immune System","DNA Repair","Developmental Biology","Transmission across Chemical Synap
ses","Signaling by GPCR","Cardiac conduction","Disorders of transmembrane transporters","Plasma lipoprotein assembly",remodeling,"and clearance","Biological oxidations","Innate Immune System","DNA Dou
ble-Strand Break Repair","Nervous system development","Infectious disease","SLC-mediated transmembrane transport","Neurotransmitter clearance","GPCR ligand binding","Phase 3 - rapid repolarisation","S
LC transporter disorders","Plasma lipoprotein clearance","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Homology Directed Repair","EGR2 and SOX10-mediated initiation of Schw
ann cell myelination","Leishmania infection","Transport of bile salts and organic acids","metal ions and amine compounds","SARS-CoV Infections","Axon guidance","Serotonin clearance from the synaptic c
left","Class A/1 (Rhodopsin-like receptors)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","LDL clearance","Ethanol oxidation","Toll Like Receptor 5 (TLR5) Cascade","HDR through Ho
mologous Recombination (HRR) or Single Strand Annealing (SSA)","Leishmania parasite growth and survival","Organic cation/anion/zwitterion transport","Potential therapeutics for SARS","Defective SLC6A2
 causes orthostatic intolerance (OI)","NCAM signaling for neurite out-growth","Amine ligand-binding receptors","MyD88 cascade initiated on plasma membrane","HDR through Homologous Recombination (HRR)"
,"Anti-inflammatory response favouring Leishmania parasite infection","Organic cation transport","NCAM1 interactions",Adrenoceptors,"Serotonin receptors","MAP kinase activation","Homologous DNA Pairin
g and Strand Exchange","ADORA2B mediated anti-inflammatory cytokines production","Histamine receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Presynaptic phase of homologous DNA pairi
ng and strand exchange","ERK/MAPK targets","ERKs are inactivated","Cell Cycle","Gene expression (Transcription)",Mitotic,"RNA Polymerase II Transcription","Metabolism of lipids","Cytokine Signaling in
 Immune system","M Phase","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by Interleukins","Mitotic Metaphase and Anaphase","Transcriptional regu
lation by RUNX3","Biosynthesis of DPA-derived SPMs","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Interleukin-1 family signaling","Mitotic Anaphase","RUNX3 Regulat
es Immune Response and Cell Migration","Biosynthesis of DPAn-3 SPMs","Biosynthesis of maresins",Xenobiotics,"Interleukin-1 signaling","Nuclear Envelope (NE) Reassembly","Biosynthesis of DPAn-3-derived
 protectins and resolvins","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","CYP2E1 reactions","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Dopamine receptors","Initiation of 
Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{SLC6A4}

> <broad_moa>
{"selective serotonin reuptake inhibitor (SSRI)"}

> <synonyms>
{citalopram,59729-33-8,59729338,Nitalapram,Celexa,Cipram,Bonitrile,(3H)Citalopram,"Lu 10-171","Lu 10171",Lu-10-171,Lu10171,CHEMBL549,CHEBI:77397,1-(3-(Dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthal
ancarbonitrile,1(3(Dimethylamino)propyl)1(pfluorophenyl)5phthalancarbonitrile,"Nitalapram HBr",(3H)-Citalopram,"Citalopramum (INN-Latin)","Citalopramum (INNLatin)",T1483,SAM002589960,1504172,"Citalopr
am HBr",CPD000465669,CITALOPRAM}

> <pdid>
PD000475

> <targets>
{}

> <classes>
{antidepressant,"5HT reuptake inhibitor"}

> <pubchem_cids>
{2771}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 N   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7911    6.0075    0.0000 C   0  0
    9.1416    5.3847    0.0000 N   0  0
   10.1469    6.4980    0.0000 O   0  0
    9.3989    7.7972    0.0000 C   0  0
    7.9312    7.4874    0.0000 C   0  0
    6.9291    8.6036    0.0000 C   0  0
    7.3946   10.0295    0.0000 C   0  0
    8.8623   10.3393    0.0000 C   0  0
    9.3278   11.7652    0.0000 F   0  0
    9.8644    9.2232    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 24  1  0
 30 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22169

> <plate>
PLATE 003

> <well>
C8

> <supplier_cmpd_name>
Paliperidone

> <ctcr_id>
11177

> <supplier_cmpd_id>
T0076

> <smiles>
Cc1c(CCN2CCC(CC2)c2noc3c2ccc(F)c3)c(=O)n2CCCC(O)c2n1

> <pd_targets>
{DRD2,HTR2A,KCNH2,SCN5A,KCND3,HRH1,ADRA1A,ADRA1B,DRD4,HTR1D,DRD3,HTR2C,ADRA2A,ADRA2B,ADRA2C,HTR1A}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated sodium channel","Mono
amine receptor","Voltage-gated potassium channel","Dopamine receptor","Serotonin receptor","Histamine receptor","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Dopamine receptors","5-Hydroxytryptamine receptors","Potassium channels","Voltage-gated sodium channels","Histamin
e receptors",Adrenoceptors,"Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Developmental Biology",Disease,"Signaling by GPCR","Cardiac conduction","Nervous system development","Infectious disease","GPCR ligand binding","Phase 3 - 
rapid repolarisation","Axon guidance","Phase 1 - inactivation of fast Na+ channels","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Leishmania parasite growth and s
urvival","Amine ligand-binding receptors","Interaction between L1 and Ankyrins","Anti-inflammatory response favouring Leishmania parasite infection","Dopamine receptors","Serotonin receptors","Histami
ne receptors",Adrenoceptors,"ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{DRD2,HTR2A}

> <broad_moa>
{"dopamine receptor antagonist","serotonin receptor antagonist"}

> <synonyms>
{Paliperidone,144598-75-4,144598754,9-Hydroxyrisperidone,9Hydroxyrisperidone,Invega,C23H27FN4O3,RO76477,PALLIPERIDONE,R-76477,R76477,CHEMBL1621,RO-76477,CHEBI:83804,"144598-75-4 (free base)","14459875
4 (free base)",MFCD00871802,"9-hydroxy risperidone","9hydroxy risperidone","R 76477","HSDB 8148",UNII-838F01T721,UNII838F01T721,Paliperidone/I,T0076}

> <pdid>
PD009928

> <targets>
{5-HT,¦Â-adrenergic receptor,Dopamine,H1 receptor,5-HT Receptor,Adrenergic Receptor,Dopamine Receptor}

> <classes>
{GPCR/G Protein,Immunology/Inflammation,Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{115237}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 N   0  0
    3.8943    3.7525    0.0000 C   0  0
    3.8919    5.2525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    1.2997   -3.7504    0.0000 C   0  0
    1.9725   -5.0026    0.0000 C   0  0
    2.7205   -3.7024    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -5.1966   -3.0054    0.0000 O   0  0
   -3.8941   -5.2531    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  5  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 20 24  1  0
 24  3  1  0
 24 15  2  0
 18 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22170

> <plate>
PLATE 003

> <well>
C9

> <supplier_cmpd_name>
Gatifloxacin

> <ctcr_id>
1610

> <supplier_cmpd_id>
T1293

> <smiles>
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O

> <pd_targets>
{HSD17B10,GYRA,GYRB,PARC,ALDH1A1,KDM4E,TDP1,ALOX15,CLK4,PRKD3,HPGD,SKA,CLK2,PARE}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Oxidoreductase,Isomerase,Eraser,Hydrolase,Kinase,Protease,"Lysine demethylase","Protein Kinase","Cysteine protease","Jumonji domain-containing","CMGC protein kinase grou
p","Cysteine protease CA clan","CAMK protein kinase group","CMGC protein kinase CLK family","Cysteine protease C1A family","CAMK protein kinase PKD family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","Kinases (EC 2.7.x.x)","1.14.11.- Histone demethylases",Lipoxygenases,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmod
ulin-dependent protein kinases","Prostaglandin synthases","CLK family","Protein kinase D (PKD) family"}

> <pathway_reactome>
{Metabolism,"DNA Repair","Metabolism of amino acids and derivatives","Biological oxidations","DNA Double-Strand Break Repair","Metabolism of lipids","Branched-chain amino acid catabolism","Phase I - F
unctionalization of compounds","Nonhomologous End-Joining (NHEJ)","Biosynthesis of specialized proresolving mediators (SPMs)","Sphingolipid metabolism","Ethanol oxidation","Biosynthesis of DPA-derived
 SPMs","Sphingolipid de novo biosynthesis","Biosynthesis of DHA-derived SPMs","Biosynthesis of DPAn-3 SPMs","Biosynthesis of D-series resolvins","Biosynthesis of DPAn-3-derived protectins and resolvin
s"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{STL048947,AKOS005702286,Gatifloxacin,112811-59-3,112811593,Tequin,Zymar,Gatiflo,AM-1155,AM1155,Zymaxid,"AM 1155","CG 5501",BMS-206584,BMS206584,"gatifloxacin anhydrous",GTFX,"Gatifloxacin hydrate",CH
EMBL31,PD-135432,PD135432,CHEBI:5280,Gatilox,Gatiquin,Gatispan,160738-57-8,160738578,Gait,T1293,SAM002589955,1504272,Prestw-1265,CPD000043336,GATIFLOXACIN}

> <pdid>
PD001202

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{4872633,5379}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
   -1.2919   -9.7509    0.0000 C   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
    7.6990   -1.4991    0.0000 C   0  0
    7.6990   -2.9991    0.0000 S   0  0
    7.6990   -4.4991    0.0000 O   0  0
    6.3997   -3.7487    0.0000 O   0  0
    8.9983   -3.7487    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 18  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22171

> <plate>
PLATE 003

> <well>
C10

> <supplier_cmpd_name>
Pefloxacin Mesylate Dihydrate

> <ctcr_id>
4400

> <supplier_cmpd_id>
T0425L

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3.C[S](O)(=O)=O

> <pd_targets>
{KDM4E,SKA,ALDH1A1,KMT2A,MEN1,HPGD,PARC,GYRA,TOP2A,TOPA}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Kinase,Oxidoreductase,Reader,Isomerase,"Lysine demethylase",Bromodomain,"Jumonji domain-containing"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Eicosanoid turnover","DNA topoisomerases","1.14.11.- Histone demethylases","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Biological oxidations","Metabolism of lipids",Mitotic,"Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","Mitotic G1 phase
 and G1/S transition","Ethanol oxidation","Biosynthesis of DHA-derived SPMs","G0 and Early G1","Biosynthesis of D-series resolvins","Transcription of E2F targets under negative control by DREAM comple
x"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{"pefloxacin mesilate",CHEBI:50194,Perti,"Pefloxacin mesylate",70458-95-6,70458956,"Pefloxacin methanesulfonate","PEFLOXACINE MESYLATE","Pefloxacin (mesylate)",UNII-5IAD0UV3FH,UNII5IAD0UV3FH,"41 982 R
P","Pefloxacin mesylate (USAN)",5IAD0UV3FH,"Pefloxacinium mesylate",T0425,T0425L,SAM001246571,1505305,"Pefloxacin Mesylate","Pefloxacin Mesylate Dihydrate",CPD000387024}

> <pdid>
PD009999

> <targets>
{}

> <classes>
{antiproliferative,antibacterial}

> <pubchem_cids>
{24883450,119525}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    5.6396    6.0909    0.0000 C   0  0
    4.2776    5.4624    0.0000 C   0  0
    4.1398    3.9679    0.0000 O   0  0
    2.7771    3.3391    0.0000 C   0  0
    1.5521    4.2048    0.0000 O   0  0
    2.6395    1.8472    0.0000 C   0  0
    3.7691    0.8603    0.0000 N   0  0
    3.1796   -0.5190    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5242    2.0130    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1476   -0.7184    0.0000 O   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
   -1.5000   -5.4558    0.0000 F   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22  9  1  0
 22 16  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22172

> <plate>
PLATE 003

> <well>
C11

> <supplier_cmpd_name>
Flumazenil

> <ctcr_id>
1295

> <supplier_cmpd_id>
T1240

> <smiles>
CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23

> <pd_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ,CYP2C19,GABBR1,ALDH1A1,KMT2A,MEN1,NFO,TSHR,CHRM1,CYP1A2,FFP,RORC}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Ligand-gated ion channel","Cytochrome P450","Family C G protein-coupled receptor",Oxidoreductase,Reader,Hydrola
se,"Family A G protein-coupled receptor",Transferase,"Nuclear receptor","GABA-A receptor","Cytochrome P450 family 2","Small molecule receptor (family C GPCR)",Bromodomain,"Peptide receptor (family A G
PCR)","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 2C","Neurotransmitter receptor (family C GPCR)","Glycohormone 
receptor","Monoamine receptor","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 2C19","GABA-B receptor","Acetylcholine receptor","Cytochrome P450 1A1","Nucle
ar hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Enzymes,Receptors,"Ligand-gated ion channels","Cytochrome P450","G protein-coupled receptors","Nuclear hormone receptors","GABA<sub>A</sub> receptors","CYP2 family: drug metabolising s
ubset","GABA<sub>B</sub> receptors","Glycoprotein hormone receptors","Acetylcholine receptors (muscarinic)","CYP1 family","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Signal Transduction","Gene expression (Transcription)","Transmission across Chemical Synapses","Biological oxidations","Infectious disease","Signaling by GPCR","
RNA Polymerase II Transcription","Neurotransmitter receptors and postsynaptic signal transmission","Phase I - Functionalization of compounds","Leishmania infection","GPCR ligand binding","Generic Tran
scription Pathway","GABA receptor activation","Cytochrome P450 - arranged by substrate type","Ethanol oxidation","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Trans
criptional regulation by RUNX3",Xenobiotics,"GABA B receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Amine ligand-binding receptors","RUNX3 Regulates Immune R
esponse and Cell Migration","CYP2E1 reactions","Activation of GABAB receptors","ADORA2B mediated anti-inflammatory cytokines production","Muscarinic acetylcholine receptors","Aromatic amines can be N-
hydroxylated or N-dealkylated by CYP1A2","Inhibition  of voltage gated Ca2+ channels via Gbeta/gamma subunits"}

> <broad_targets>
{GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ}

> <broad_moa>
{"benzodiazepine receptor antagonist"}

> <synonyms>
{flumazenil,78755-81-4,78755814,Anexate,Flumazepil,Romazicon,Lanexat,Mazicon,"Ro 15-1788","Ro 151788",fumazenil,"Flumazenilum (Latin)","Flumazenilo (Spanish)",Flumazenilo,Flumazenilum,(11C)flumazenil,
"Flumazenil (Ro 15-1788)","Flumazenil (Ro 151788)",Ro-15-1788,Ro151788,UNII-40P7XK9392,UNII40P7XK9392,CH,T1240,S1332,SAM001246763,1505701,Flumazenil,CPD000058450,FUMAZENIL}

> <pdid>
PD000330

> <targets>
{"GABA Receptor"}

> <classes>
{"benzodiazepine antagonist","Neuronal Signaling"}

> <pubchem_cids>
{3373}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 62 66  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   11.5957   -1.5000    0.0000 C   0  0
   10.2966   -0.7500    0.0000 C   0  0
   10.2966    0.7500    0.0000 C   0  0
    8.9976    1.5000    0.0000 C   0  0
    7.6985    0.7500    0.0000 C   0  0
    7.6985   -0.7500    0.0000 C   0  0
    8.9976   -1.5000    0.0000 C   0  0
    6.3988    1.5004    0.0000 S   0  0
    5.1000    0.7500    0.0000 O   0  0
    6.3978    3.0004    0.0000 O   0  0
    5.0994    2.2498    0.0000 O   0  0
   38.9032    2.6332    0.0000 C   0  0
   38.2885    1.2649    0.0000 S   0  0
   39.1665    0.0487    0.0000 O   0  0
   39.7808    1.4169    0.0000 O   0  0
   36.7953    1.1135    0.0000 C   0  0
   35.9168    2.3304    0.0000 C   0  0
   34.4237    2.1789    0.0000 N   0  0
   33.5452    3.3958    0.0000 C   0  0
   32.0546    3.2447    0.0000 C   0  0
   31.0526    4.3610    0.0000 O   0  0
   29.7002    3.7421    0.0000 C   0  0
   29.8358    2.2610    0.0000 C   0  0
   31.3025    1.9468    0.0000 C   0  0
   28.4006    4.4925    0.0000 C   0  0
   28.4005    5.9925    0.0000 C   0  0
   27.1015    6.7425    0.0000 C   0  0
   25.8025    5.9924    0.0000 C   0  0
   24.5034    6.7424    0.0000 N   0  0
   23.2044    5.9924    0.0000 C   0  0
   23.2044    4.4924    0.0000 N   0  0
   24.5034    3.7424    0.0000 C   0  0
   24.5004    2.2416    0.0000 N   0  0
   23.1995    1.4930    0.0000 C   0  0
   23.1943   -0.0070    0.0000 C   0  0
   21.8927   -0.7525    0.0000 C   0  0
   20.5962    0.0020    0.0000 C   0  0
   19.2954   -0.7466    0.0000 O   0  0
   19.2924   -2.2474    0.0000 C   0  0
   17.9916   -2.9960    0.0000 C   0  0
   17.9863   -4.4961    0.0000 C   0  0
   16.6847   -5.2416    0.0000 C   0  0
   15.3883   -4.4871    0.0000 C   0  0
   15.3934   -2.9872    0.0000 C   0  0
   14.0970   -2.2327    0.0000 F   0  0
   16.6950   -2.2416    0.0000 C   0  0
   20.6014    1.5020    0.0000 C   0  0
   19.3050    2.2565    0.0000 Cl  0  0
   21.9030    2.2475    0.0000 C   0  0
   25.8025    4.4924    0.0000 C   0  0
   27.1015    3.7424    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 31  2  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 57 51  1  0
 48 58  1  0
 58 59  1  0
 58 60  2  0
 60 45  1  0
 43 61  1  0
 61 39  1  0
 61 62  2  0
 62 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22173

> <plate>
PLATE 003

> <well>
D2

> <supplier_cmpd_name>
Lapatinib

> <ctcr_id>
2541

> <supplier_cmpd_id>
T0078

> <smiles>
Cc1ccc(cc1)[S](O)(=O)=O.Cc2ccc(cc2)[S](O)(=O)=O.C[S](=O)(=O)CCNCc3oc(cc3)c4ccc5ncnc(Nc6ccc(OCc7cccc(F)c7)c(Cl)c6)c5c4

> <pd_targets>
{AURKB,RET,ERBB2,EGFR,ABL1,ABCB11,PDGFRB,ERBB3,KCNH2,CYP3A5,CDK2,INSR,PIK3C2B,TUBA1A,SLK,KMT2A,MEN1,PI4KB,MAP2K5,STK10,MAP2K7,RIPK2,CYP3A4,PIK3C2G,ERBB4}

> <pathway_gtopdb>
{Enzyme,Transporter,"Ion channel","Structural protein","Epigenetic regulator",Kinase,"Primary active transporter","Voltage-gated ion channel","Cytochrome P450",Transferase,Reader,"Protein Kinase","ATP
-binding cassette","Potassium channels","Cytochrome P450 family 3",Bromodomain,"Other protein kinase group","TK protein kinase group","ABCB subfamily","Voltage-gated potassium channel","Cytochrome P45
0 family 3A","CMGC protein kinase group","STE protein kinase group","TKL protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase EGFR fami
ly","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Cytochrome P450 3A5","CMGC protein kinase CDK family","Tyrosine protein kinase InsR family","STE protein kinase STE20 f
amily","STE protein kinase STE7 family","TKL protein kinase RIPK family","Cytochrome P450 3A4","CMGC protein kinase CDC2 subfamily","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Transporters,"Ion channels",Enzymes,"Other protein targets","Catalytic receptors","ATP-binding cassette transporter family","Voltage-gated ion channels","Cytochrome P450","Kinases (EC 2.7.x
.x)",Tubulins,"Receptor kinases","ABCB subfamily","Potassium channels","CYP3 family","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","Steri
le 11","Sterile 20 kinases","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Cyclin-dependent kinase (CDK) family","Phosphatidylinositol-4-phosphate 3-kinase family","
STE20 family","1-phosphatidylinositol 4-kinase family","STE7 family","TKL: Tyrosine kinase-like","Aurora kinase (Aur) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)"
,"CDK1 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Type XIV RTKs: RET","Type I RTKs: ErbB (epidermal growth factor) receptor family","Abl family","Type III RTKs: PD
GFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Cell Cycle","Developmental Biology","Signal Transduction",Disease,Metabolism,"Muscle contraction","Gene expression (Transcription)","Immune System","Neuronal System",Mitotic,"Nervous system developm
ent","Signaling by GPCR","Infectious disease","Metabolism of lipids","Intracellular signaling by second messengers","Cardiac conduction","Biological oxidations","RNA Polymerase II Transcription","Sign
aling by Receptor Tyrosine Kinases","Innate Immune System","Transmission across Chemical Synapses","M Phase","Axon guidance","GPCR downstream signalling","Leishmania infection","Metabolism of steroids
","PIP3 activates AKT signaling","Phase 3 - rapid repolarisation","Phase I - Functionalization of compounds","Generic Transcription Pathway","Phospholipid metabolism","Mitotic G2-G2/M phases","Signali
ng by NTRKs","Neutrophil degranulation","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Mit
otic Metaphase and Anaphase","RET signaling","Semaphorin interactions","G alpha (q) signalling events","Parasite infection","Bile acid and bile salt metabolism","Negative regulation of the PI3K/AKT ne
twork","Cytochrome P450 - arranged by substrate type","Transcriptional Regulation by TP53","PI Metabolism","G2/M Transition","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Biosynth
esis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Mitotic Anaphase","Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Leishmania phag
ocytosis","Synthesis of bile acids and bile salts",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling",Xenobiotics,"Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","Centrosome mat
uration","Synthesis of PIPs at the Golgi membrane","Signalling to ERK5","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Separation of Si
ster Chromatids","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis","Synthesis of bile acids and bile salts via 7alpha-hydroxycho
lesterol","Regulation of TP53 Expression and Degradation","Loss of proteins required for interphase microtubule organization from the centrosome","MAP kinase activation","Biosynthesis of maresin-like 
SPMs","Long-term potentiation","Regulation of TP53 Degradation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","activated
 TAK1 mediates p38 MAPK activation"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"Lapatinib Ditosylate",388082-77-7,388082777,Tykerb,Tyverb,"Lapatinib (GW-572016) Ditosylate","Lapatinib (GW572016) Ditosylate","Lapatinib (ditosylate)",388082-78-8,388082788,UNII-4WK72K94MC,UNII4WK7
2K94MC,4WK72K94MC,"388082-77-7 (ditosylate)","388082777 (ditosylate)","Lapatinib Ditosylate (Tykerb, Tyverb, GW-572016)","Lapatinib Ditosylate (Tykerb, Tyverb, GW572016)",Tyker,T6235,T0078L,S1028,"Lap
atinib ditosylate monohydrate",lapatinib}

> <pdid>
PD003505

> <targets>
{EGFR(HER),HER2,EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{9941095}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  1  0            999 V2000
    1.3005   -0.7492    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.5999   -2.9995    0.0000 C   0  0
    3.9001   -3.7476    0.0000 N   0  0
    3.9022   -5.2476    0.0000 C   0  0
    2.6042   -5.9995    0.0000 N   0  0
    1.3041   -5.2514    0.0000 C   0  0
    1.3020   -3.7514    0.0000 C   0  0
    0.0019   -3.0032    0.0000 F   0  0
    3.8990   -0.7473    0.0000 C   0  0  2  0  0  0
    2.5993    0.0015    0.0000 O   0  0
    5.1998   -1.4960    0.0000 C   0  0
    6.4990   -0.7446    0.0000 N   0  0
    7.8521   -1.3619    0.0000 C   0  0
    8.8527   -0.2444    0.0000 N   0  0
    8.0991    1.0526    0.0000 C   0  0
    6.6328    0.7366    0.0000 N   0  0
    3.8975    0.7534    0.0000 C   0  0
    5.1957    1.5048    0.0000 C   0  0
    5.1942    3.0048    0.0000 C   0  0
    3.8944    3.7534    0.0000 C   0  0
    3.8928    5.2534    0.0000 F   0  0
    2.5961    3.0021    0.0000 C   0  0
    2.5977    1.5021    0.0000 C   0  0
    1.2994    0.7507    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22174

> <plate>
PLATE 003

> <well>
D3

> <supplier_cmpd_name>
Voriconazole

> <ctcr_id>
5875

> <supplier_cmpd_id>
T0120

> <smiles>
C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F

> <pd_targets>
{CYP46A1,CYP11A1,CYP2C9,CYP2C19,CYP3A4,CYP3A43,CYP3A5,CYP3A7,CYP2B6,MAPK1,CYP51,CYP51B,ERG11}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,"Cytochrome P450",Kinase,"Cytochrome P450 family 11","Cytochrome P450 family 2","Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 51","Cytochrome P450 family 1
1A","Cytochrome P450 family 2C","Cytochrome P450 family 3A","Cytochrome P450 family 2B","CMGC protein kinase group","Cytochrome P450 family 51A","Cytochrome P450 11A1","Cytochrome P450 2C9","Cytochrom
e P450 2C19","Cytochrome P450 3A4","Cytochrome P450 2B6","CMGC protein kinase MAPK family","Cytochrome P450 51A1","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","Kinases (EC 2.7.x.x)",CYP39,"CYP46 and CYP51 families",CYP11,CYP17,CYP19,"CYP20 and CYP21 families","CYP2 family: drug metabolising subset","CMGC: Containing CDK",MAPK,GSK3
,"CLK families","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{Metabolism,"Immune System","Metabolism of lipids","Biological oxidations","Innate Immune System","Metabolism of steroids","Phase I - Functionalization of compounds","Toll-like Receptor Cascades","Bio
synthesis of specialized proresolving mediators (SPMs)","Bile acid and bile salt metabolism","Cytochrome P450 - arranged by substrate type","Toll Like Receptor 5 (TLR5) Cascade","Biosynthesis of DHA-d
erived SPMs","Synthesis of bile acids and bile salts","Endogenous sterols",Xenobiotics,"MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Synthesis of bile acids and bile salts v
ia 24-hydroxycholesterol","CYP2E1 reactions","MAP kinase activation","Biosynthesis of maresin-like SPMs","MAPK targets/ Nuclear events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated
"}

> <broad_targets>
{CYP2C19,CYP2C9,CYP3A4,CYP3A5,PTGS1}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{Voriconazole,137234-62-9,137234629,Vfend,UK-109496,UK109496,"UK 109496","UK-109,496","UK109,496",UNII-JFU09I87TR,UNIIJFU09I87TR,C16H14F3N5O,(+/-)-Voriconazole,(+/)Voriconazole,VCZ,CHEMBL638,JFU09I87T
R,CPD000466350,CHEBI:10023,VRC,Voriconazol,DSSTox_CID_26485,DSSToxCID26485,DSSTox-CID-26485,"DSSTox CID 26485",DSSTox_RID_81656,DSSToxRID81656,DSSTox-RID-81656,"DSSTox RID 81656",DSSTox_GSID_46485,DSS
ToxGSID46485,DSSTox-GSID-46485,"DSSTox GSID 46485",T0120,SAM001246664,Prestw-1500}

> <pdid>
PD001669

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71616}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22175

> <plate>
PLATE 003

> <well>
D4

> <supplier_cmpd_name>
Sorafenib tosylate

> <ctcr_id>
6031

> <supplier_cmpd_id>
T0093

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"AY 43900",Sorafenib,284461-73-0,284461730,Nexavar,"BAY 43-9006","BAY 439006",UNII-9ZOQ3TZI87,UNII9ZOQ3TZI87,"Sorafenib free base","284461-73-0 (free base)","284461730 (free base)",100012-18-8,100012
188,BAY-43-9006,BAY439006,9ZOQ3TZI87,CHEMBL1336,DTXSID7041128,CHEBI:50924,MFCD06411450,"Sorafenib (Nexavar)","Donafenib (Sorafenib D3)",T0093L,747971,10009644,S7397,"NSC 747971",sorafenib,"Sorafenib T
osylate",SORAFENIB,"Sorafenib tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,PDGFR,Raf,RAF,KIT,VEGFR2/3,Apoptosis,Autophagy,Ferroptosis,FLT3,VEGFR}

> <classes>
{Raf/PDGF/VEGFR inhibitor,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{216239}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 22  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0  2  0  0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0  2  0  0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5961   -4.1061    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0  1  0  0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0  2  0  0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  1
 17 19  1  0
 19 12  1  0
 19 20  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22176

> <plate>
PLATE 003

> <well>
D5

> <supplier_cmpd_name>
Fludarabine

> <ctcr_id>
4220

> <supplier_cmpd_id>
T1038

> <smiles>
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <pd_targets>
{RRM2,HIF1A,ADORA2A,ADORA1,RRM1,LMNA,ADORA3,POLA1,DCK,ADORA2B,MAPK1,TP53,RXFP1,ADA,AMPC,HSF1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Membrane receptor","Other nuclear protein",Oxidoreductase,"Family A G protein-coupled receptor",Transferase,"Small molecule receptor (family A GPCR)","Nucleotide-like r
eceptor (family A GPCR)","Adenosine receptor",Kinase,Hydrolase,"Protein Kinase","Peptide receptor (family A GPCR)","CMGC protein kinase group","Relaxin-like peptide receptor (family A GPCR)","CMGC pro
tein kinase MAPK family","Relaxin receptor","CMGC protein kinase ERK1","Other cytosolic protein"}

> <pathway_chembl>
{Enzymes,Receptors,"1.17.4.1 Ribonucleoside-diphosphate reductases","G protein-coupled receptors","Adenosine receptors","Kinases (EC 2.7.x.x)","Adenosine turnover","CMGC: Containing CDK",MAPK,GSK3,"CL
K families","Relaxin family peptide receptors","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Cell Cycle","Cellular responses to external stimuli",Disease,"Signal Transduction",Metabolism,Mitotic,"Cellular responses to stress","Infectious disease","Signaling by GPCR","Metabolism of nucleotid
es","Mitotic G1 phase and G1/S transition","Cellular response to hypoxia","Leishmania infection","GPCR ligand binding","Interconversion of nucleotide di- and triphosphates","M Phase","Nucleotide salva
ge","G1/S Transition","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Mitotic Metaphase and
 Anaphase","Purine salvage","G1/S-Specific Transcription","Anti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","Mitotic Anaphase","E2F mediated
 regulation of DNA replication","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors","Nuclear Envelope (NE) Reassembly","Inhibition of replication initiation of damaged D
NA by RB1/E2F1","Initiation of Nuclear Envelope (NE) Reformation","Immune System","Innate Immune System","Cell Cycle Checkpoints","Toll-like Receptor Cascades","G1/S DNA Damage Checkpoints","Toll Like
 Receptor 5 (TLR5) Cascade","p53-Dependent G1/S DNA damage checkpoint","MyD88 cascade initiated on plasma membrane","p53-Dependent G1 DNA Damage Response","MAP kinase activation","Stabilization of p53
","MAPK targets/ Nuclear events mediated by MAP kinases","Autodegradation of the E3 ubiquitin ligase COP1","ERK/MAPK targets","ERKs are inactivated","Cellular response to heat stress","HSF1-dependent 
transactivation","Attenuation phase"}

> <broad_targets>
{ADORA1,ADORA2A,ADORA2B}

> <broad_moa>
{"adenosine receptor agonist"}

> <synonyms>
{RESTW148,Fludarabine,21679-14-1,21679141,F-Ara-A,FAraA,"2-Fluoro Ara-A","2Fluoro AraA",9-beta-D-Arabinofuranosyl-2-fluoroadenine,9betaDArabinofuranosyl2fluoroadenine,"Fludarabine (INN)",2-F-ara-A,2Fa
raA,"NSC 118218","CCRIS 3382","Fludarabine (Fludara)",2-Fluoro-9-beta-D-arabinofuranosyladenine,2Fluoro9betaDarabinofuranosyladenine,MFCD00132942,MLS000028687,UNII-,UNII,T1038,SAM002548956,Prestw-1483
,CPD000058874}

> <pdid>
PD002993

> <targets>
{Apoptosis,DNA/RNA Synthesis,Nucleoside Antimetabolite/Analog,STAT}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,JAK/STAT Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{657237}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 F   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.0569   -6.4579    0.0000 C   0  0
   -0.5569   -6.4578    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 Cl  0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 N   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -3.9014    3.7433    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22177

> <plate>
PLATE 003

> <well>
D6

> <supplier_cmpd_name>
Roflumilast

> <ctcr_id>
1613

> <supplier_cmpd_id>
T1024

> <smiles>
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl

> <pd_targets>
{PDE4B,PDE4A,PDE4C,PDE4D,PDEB1}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,"Phosphodiesterase 4","Phosphodiesterase 4B","Phosphodiesterase 4A","Phosphodiesterase 4D","Phosphodiesterase 4C"}

> <pathway_chembl>
{Enzymes,"Cyclic nucleotide turnover/signalling",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (i) signalling events","Opioid Signalling","DARPP-32 events"}

> <broad_targets>
{PDE4A,PDE4B,PDE4C,PDE4D}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{Roflumilast,162401-32-3,162401323,DAXAS,Daliresp,BY217,BYK20869,UNII-0P6C6ZOP5U,UNII0P6C6ZOP5U,B9302-107,B9302107,"BY 217",BY-217,"Roflumilast (Daxas)",0P6C6ZOP5U,CHEMBL193240,CHEBI:47657,Roflumilast
-d3,Roflumilastd3,Roflumilast-d4,Roflumilastd4,BYK-20869,"B 9302-107","B 9302107",ROF,Libertek,"Roflumilast (USAN:INN)",rofl,T1024,S2131}

> <pdid>
PD009434

> <targets>
{PDE,Phosphodiesterase (PDE),RSV}

> <classes>
{Metabolism,Anti-infection,Metabolic Enzyme/Protease}

> <pubchem_cids>
{449193}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    5.4162   -6.0366    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    6.4430   -1.8405    0.0000 S   0  0
    7.3249   -3.0538    0.0000 O   0  0
    7.0537   -0.4695    0.0000 C   0  0
    8.5454   -0.3119    0.0000 F   0  0
    7.6633    0.9011    0.0000 F   0  0
    6.1718    0.7439    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  3  0
  5  8  1  0
  8  2  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22178

> <plate>
PLATE 003

> <well>
D7

> <supplier_cmpd_name>
Fipronil

> <ctcr_id>
1747

> <supplier_cmpd_id>
T2196

> <smiles>
Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F

> <pd_targets>
{GABRB3,RORC,RDL,GABRA1,GABRB1,GABRG2,CYP3A4,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB2,GABRD,GABRE,GABRG1,GABRG3,GABRP,GABRQ,LMNA}

> <pathway_gtopdb>
{"Ion channel","Transcription factor",Enzyme,"Other nuclear protein","Ligand-gated ion channel","Nuclear receptor","Cytochrome P450","GABA-A receptor","Nuclear hormone receptor subfamily 1","Cytochrom
e P450 family 3","Nuclear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P450 3A4"}

> <pathway_chembl>
{"Ion channels",Receptors,Enzymes,"Ligand-gated ion channels","Nuclear hormone receptors","Cytochrome P450","GABA<sub>A</sub> receptors","1F. Retinoic acid-related orphans","CYP3 family"}

> <pathway_reactome>
{"Neuronal System","Gene expression (Transcription)",Metabolism,"Cell Cycle","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Metabolism of lipids",Mitotic,"Neurotransmitter 
receptors and postsynaptic signal transmission","Generic Transcription Pathway","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","GABA receptor activation","Transcriptional regula
tion by RUNX3","Biosynthesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Mitotic Anaphase","Biosynthesis of m
aresin-like SPMs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"chloride channel blocker","GABA gated chloride channel blocker"}

> <synonyms>
{fipronil,SMR000777967,SBI-0206839.P001,SBI0206839.P001,"SBI 0206839.P001",DB-041522,DB041522,"DB 041522",CS-0012838,CS0012838,"CS 0012838",F0822,"Fipronil, PESTANAL(R), analytical standard",FT-063109
7,FT0631097,"FT 0631097",C11099,D01042,K-1417,K1417,K,T2196,1505354,Fipronil,FIPRONIL}

> <pdid>
PD000917

> <targets>
{Cytochrome P450,GABA Receptor}

> <classes>
{antiparasitic,GABA Cl channel agonist,Membrane Transporter/Ion Channel,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{3352}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  6  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22179

> <plate>
PLATE 003

> <well>
D8

> <supplier_cmpd_name>
Walrycin B

> <ctcr_id>
12169

> <supplier_cmpd_id>
T1832

> <smiles>
Cn1nc(nc2c(=O)n(C)c(=O)nc12)c1ccc(cc1)C(F)(F)F

> <pd_targets>
{TDP2,REP}

> <pathway_gtopdb>
{Enzyme,Phosphodiesterase,Transferase}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"DNA Repair",Disease,"DNA Double-Strand Break Repair","Infectious disease","Nonhomologous End-Joining (NHEJ)","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcrip
tion","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
{}

> <broad_moa>
{"transcriptional regulatory protein WalR"}

> <synonyms>
{"Walrycin B",878419-78-4,878419784,Walrycin-B,WalrycinB,CHEMBL1096283,4-tert.Butylcalix(6)arene,4tert.Butylcalix(6)arene,SCHEMBL3472472,GTPL11256,AOB6616,EX-A363,EXA363,BCP09097,ZINC4512033,BDBM50438
912,MFCD07188899,STL560612,AKOS001872828,NCGC00371145-02,NCGC0037114502,BS-17871,BS17871,DA-40918,DA40918,HY-18219,HY18219,QC-11394,QC11394,AB009,T1832}

> <pdid>
PD055851

> <targets>
{bacterial WalR response regulator,Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{3164070}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 N   0  0
   -6.4954    0.7438    0.0000 N   0  0
   -7.7969    1.4897    0.0000 C   0  0
   -9.0936    0.7355    0.0000 C   0  0
   -9.0888   -0.7645    0.0000 O   0  0
   -7.7874   -1.5103    0.0000 C   0  0
   -6.4907   -0.7562    0.0000 C   0  0
   -3.9038    5.2491    0.0000 N   0  0
   -2.6072    6.0033    0.0000 C   0  0
   -2.6120    7.5033    0.0000 C   0  0
   -3.9134    8.2492    0.0000 O   0  0
   -5.2100    7.4951    0.0000 C   0  0
   -5.2053    5.9951    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22180

> <plate>
PLATE 003

> <well>
D9

> <supplier_cmpd_name>
Buparlisib

> <ctcr_id>
6201

> <supplier_cmpd_id>
T1827

> <smiles>
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

> <pd_targets>
{PIK3CD,PIK3CG,PI4KB,PIK3R1,PIK3CA,MTOR,PIK3C3,PIK3CB,PIK3C2B,PRKDC,PIK3R5,PIK3R2,PIK3R3}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Glycerophospholipid turnover","Lipid modifying kinases","Phosphatidylinositol kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","1-phosphatidyl
inositol 4-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","Phosphatidylinositol 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","FRAP subfamily","Ot
her PIKK family kinases"}

> <pathway_reactome>
{"Immune System",Metabolism,Disease,"Gene expression (Transcription)","Signal Transduction","Cytokine Signaling in Immune system","Metabolism of lipids","Diseases of signal transduction by growth fact
or receptors and second messengers","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by Interleukins","Phospholipid metabolism","Signaling b
y FGFR in disease","Generic Transcription Pathway","Signaling by Insulin receptor","Cytosolic sensors of pathogen-associated DNA",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Si
gnaling by FGFR1 in disease","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","STING mediated induction of host immune responses","Interleukin receptor SHC signaling","Synthe
sis of PIPs at the plasma membrane","Synthesis of PIPs at the Golgi membrane","FGFR1 mutant receptor activation","Regulation of TP53 Activity","IRS-mediated signalling","IRF3-mediated induction of typ
e I IFN","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CA,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{"KM120 (NVPBKM120",NCGC00262604-01,NCGC0026260401,NCGC00262604-08,NCGC0026260408,AC-32077,AC32077,Buparlisib,944396-07-0,944396070,NVP-BKM120,NVPBKM120,BKM120,"5-(2,6-dimorpholinopyrimidin-4-yl)-4-(t
rifluoromethyl)pyridin-2-amine","5(2,6dimorpholinopyrimidin4yl)4(trifluoromethyl)pyridin2amine",NVP-BKM-120,BKM-120,"BKM 120",1202777-78-3,1202777783,UNII-0ZM2Z182GD,UNII0ZM2Z182GD,"NVP-BKM 120","NVPB
KM 120",BKM12,T1827,S2247,"BKM120 (NVP-BKM120)","BKM120 (NVP-BKM120, Buparlisib)"}

> <pdid>
PD010807

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{16654980}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
   10.7421   -1.8376    0.0000 C   0  0
    9.2552   -2.0352    0.0000 N   0  0
    8.6832   -3.4219    0.0000 C   0  0
    8.3394   -0.8462    0.0000 C   0  0
    6.8516   -1.0438    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    4.4481   -0.0574    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 N   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -7.7919   -3.0132    0.0000 O   0  0
   -9.0994   -0.7676    0.0000 C   0  0
  -10.3973   -1.5196    0.0000 C   0  0
  -11.6975   -0.7717    0.0000 C   0  0
  -11.6999    0.7283    0.0000 C   0  0
  -10.4021    1.4804    0.0000 C   0  0
   -9.1018    0.7325    0.0000 C   0  0
  -12.9960   -1.5242    0.0000 C   0  0
  -12.9946   -3.0242    0.0000 F   0  0
  -14.2960   -0.7759    0.0000 F   0  0
  -14.2942   -2.2757    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 19 11  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 22 36  2  0
 36 37  1  0
 37 38  2  0
 38 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22181

> <plate>
PLATE 003

> <well>
D10

> <supplier_cmpd_name>
B-Raf IN 1

> <ctcr_id>
11425

> <supplier_cmpd_id>
T1845

> <smiles>
CN(C)Cc1ccc(cc1)c1c2nccc(n2nc1)c1cc(NC(=O)c2cc(ccc2)C(F)(F)F)ccc1

> <pd_targets>
{MAPK14,RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","TKL protein kinase group","CMGC protein kinase MAPK family","TKL protein kinase RAF family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kina
se-like","p38 subfamily","RAF family"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Innate Immune System","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling","Signaling
 by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Negative regulation of MAPK pathway","Signalling to 
ERKs","MAP kinase activation","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","MAPK targets/ Nuclear events mediated by MAP kinases","ARMS-mediated activation","Activa
tion of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"RAF IN","B-Raf IN 1","BRaf IN 1",950736-05-7,950736057,B-Raf-IN-1,BRafIN1,CHEMBL1087397,MDK36057,SCHEMBL4655705,C29H24F3N5O,AOB6013,BCP28151,EX-A2630,EXA2630,3507AH,BDBM50312057,MFCD25977055,ZINC446
69088,AKOS026750232,CS-3238,CS3238,NCGC00390594-01,NCGC0039059401,HY-18227,HY18227,S6538,Q27456815,"B-Raf-IN 1; B-Raf-IN1","BRafIN 1; BRafIN1",T1845}

> <pdid>
PD055857

> <targets>
{B-Raf,C-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{24884503}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 N   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -9.0998   -0.7699    0.0000 C   0  0
  -10.3950   -1.5264    0.0000 C   0  0
  -10.3874   -3.0264    0.0000 C   0  0
  -11.6818   -3.7860    0.0000 O   0  0
  -11.6721   -5.2868    0.0000 C   0  0
  -12.9658   -6.0460    0.0000 F   0  0
  -10.3680   -6.0280    0.0000 F   0  0
  -11.6617   -6.7868    0.0000 F   0  0
   -9.0846   -3.7698    0.0000 C   0  0
   -7.7894   -3.0133    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  2  0
 24 14  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 10  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22182

> <plate>
PLATE 003

> <well>
D11

> <supplier_cmpd_name>
GNF-2

> <ctcr_id>
4445

> <supplier_cmpd_id>
T1817

> <smiles>
NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2

> <pd_targets>
{KDM4E,MAPK1,MAPT,RORC,ABL1,BCR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,"Other cytosolic protein","Transcription factor",Eraser,Kinase,"Nuclear receptor","Lysine demethylase","Protein Kinase","Nuclear hormone receptor subfamily 1","Jumonji d
omain-containing","CMGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Atypical protein kinase group","TK protein kinase group","CMGC protein kinase MAPK family","Nuclear hormon
e receptor subfamily 1 group F member 3","Atypical protein kinase BCR family","Tyrosine protein kinase Abl family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Chromatin modifying enzymes","Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Catalytic receptors","1.14.11.- Histone demethylases","CMGC: Containing CDK",MAPK,GSK3,"CLK familie
s","1F. Retinoic acid-related orphans","Receptor kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","ERK subfamily","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{"Immune System","Neuronal System","Gene expression (Transcription)",Disease,"Innate Immune System","Transmission across Chemical Synapses","RNA Polymerase II Transcription","Infectious disease","Toll
-like Receptor Cascades","Neurotransmitter receptors and postsynaptic signal transmission","Generic Transcription Pathway","Leishmania infection","Toll Like Receptor 5 (TLR5) Cascade","Activation of N
MDA receptors and postsynaptic events","Transcriptional regulation by RUNX3","Parasite infection","MyD88 cascade initiated on plasma membrane","Post NMDA receptor activation events","RUNX3 Regulates I
mmune Response and Cell Migration","Leishmania phagocytosis","MAP kinase activation","Activation of AMPK downstream of NMDARs","FCGR3A-mediated phagocytosis","MAPK targets/ Nuclear events mediated by 
MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{NF,GNF-2,GNF2,778270-11-4,778270114,3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,3(6((4(Trifluoromethoxy)phenyl)amino)pyrimidin4yl)benzamide,"GNF 2",UNII-6D7Q9Z2W7T,UNII6D7Q9Z2W7T
,3-(6-((4-(Trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide,3(6((4(Trifluoromethoxy)phenyl)amino)4pyrimidinyl)benzamide,6D7Q9Z2W7T,CHEMBL483847,3-(6-(4-(trifluoromethoxy)anilino)pyrimidin-4-yl,3
(6(4(trifluoromethoxy)anilino)pyrimidin4yl,T1817,"EMD 197221",197221}

> <pdid>
PD010525

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5311510}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 60 64  0  0  1  0            999 V2000
    5.3600   -2.5900    0.0000 C   0  0  1  0  0  0
    6.6600   -1.6700    0.0000 C   0  0
    6.6243   -0.1704    0.0000 O   0  0
    7.9600   -2.5000    0.0000 C   0  0  2  0  0  0
    7.8900   -3.9900    0.0000 C   0  0
    9.1400   -4.8192    0.0000 O   0  0
    6.4900   -4.6600    0.0000 O   0  0
    6.7900   -6.0400    0.0000 C   0  0  1  0  0  0
    5.7900   -7.1200    0.0000 C   0  0  2  0  0  0
    5.4900   -8.6600    0.0000 C   0  0  1  0  0  0
    4.1500   -9.4100    0.0000 C   0  0  2  0  0  0
    2.8500   -8.8000    0.0000 C   0  0
    1.6253   -9.6661    0.0000 O   0  0
    2.6900   -7.1900    0.0000 C   0  0  1  0  0  0
    4.1300   -6.4700    0.0000 C   0  0
    4.0000   -4.8600    0.0000 C   0  0  2  0  0  0
    5.4500   -4.1900    0.0000 C   0  0  2  0  0  0
    6.3896   -5.3566    0.0000 O   0  0
    7.8727   -5.1266    0.0000 C   0  0  1  0  0  0
    8.8153   -6.2935    0.0000 C   0  0  1  0  0  0
   10.2972   -6.0606    0.0000 C   0  0  2  0  0  0
   10.8364   -4.6609    0.0000 C   0  0
    9.8939   -3.4940    0.0000 C   0  0  2  0  0  0
    8.4121   -3.7269    0.0000 O   0  0
   10.4332   -2.0943    0.0000 C   0  0
   11.2378   -7.2301    0.0000 N   0  0
   10.6966   -8.6290    0.0000 C   0  0
   12.7200   -6.9998    0.0000 C   0  0
    8.2761   -7.6932    0.0000 O   0  0
    2.7222   -5.6191    0.0000 O   0  0
    1.4010   -4.9089    0.0000 C   0  0
    4.0337   -3.3604    0.0000 C   0  0
    1.3765   -6.4655    0.0000 C   0  0
    4.2036  -10.9090    0.0000 C   0  0
    6.7300   -9.4400    0.0000 N   0  0
    7.8300   -8.6400    0.0000 C   0  0
    9.2489   -9.1266    0.0000 O   0  0
    7.4400   -7.2900    0.0000 O   0  0
    6.8087  -10.9379    0.0000 C   0  0
    8.1458  -11.6195    0.0000 C   0  0
    8.2251  -13.1182    0.0000 C   0  0
    9.5623  -13.7997    0.0000 C   0  0
    9.6416  -15.2985    0.0000 N   0  0
   10.8972  -16.0955    0.0000 C   0  0
   10.5068  -17.5438    0.0000 C   0  0
    9.0087  -17.6200    0.0000 N   0  0
    8.4733  -16.2188    0.0000 N   0  0
   11.4494  -18.7116    0.0000 C   0  0
   12.9396  -18.5909    0.0000 C   0  0
   13.7912  -19.8257    0.0000 C   0  0
   13.1477  -21.1806    0.0000 C   0  0
   11.6526  -21.3008    0.0000 C   0  0
   10.8009  -20.0661    0.0000 C   0  0
   11.0091  -22.6558    0.0000 N   0  0
    7.1935   -6.5908    0.0000 C   0  0
    8.2854   -5.8944    0.0000 C   0  0
    9.1582   -7.1143    0.0000 C   0  0
    9.2040   -3.3381    0.0000 C   0  0
    7.9936   -1.0004    0.0000 F   0  0
    4.0089   -1.9384    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17  1  1  0
 17 18  1  1
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 23 25  1  6
 21 26  1  6
 26 27  1  0
 26 28  1  0
 20 29  1  1
 16 30  1  0
 30 31  1  0
 16 32  1  6
 14 33  1  6
 11 34  1  1
 10 35  1  6
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38  9  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
 45 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 52 54  1  0
  9 55  1  6
  8 56  1  6
 56 57  1  0
  4 58  1  1
  4 59  1  0
  1 60  1  1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22183

> <plate>
PLATE 003

> <well>
E2

> <supplier_cmpd_name>
Solithromycin

> <ctcr_id>
11185

> <supplier_cmpd_id>
T2331

> <smiles>
[C@@H]1(C(=O)[C@](C(=O)O[C@@H]([C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]1O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)(OC)C)C)C)N(C(=O)O2)CCCCn1cc(nn1)c1cccc(c1)N)C)CC)(C)F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"protein synthesis inhibitor"}

> <synonyms>
{Solithromycin,CEM-101,CEM101,Solithera,OP-1068,OP1068,"CEM 101",760981-83-7,760981837,UNII-9U1ETH79CK,UNII9U1ETH79CK,"OP 1068",9U1ETH79CK,"Solithromycin (USAN:INN)",CHEMBL1232510,SCHEMBL19114493,GTPL
10859,EX-A2272,EXA2272,OPT-1068,OPT1068,ZINC95627834,AKOS032947334,"compound 3 (PMI",T2331}

> <pdid>
PD016180

> <targets>
{Antibiotic,Bacterial}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{25242512}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2526   -1.3618    0.0000 N   0  0
   -6.2524   -0.2436    0.0000 N   0  0
   -5.4979    1.0528    0.0000 C   0  0
   -6.1032    2.4252    0.0000 O   0  0
   -4.0317    0.7358    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0072   -7.5009    0.0000 F   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -5.2441    0.0000 C   0  0
    7.7981   -5.9949    0.0000 F   0  0
    5.2003   -5.9937    0.0000 F   0  0
    6.4988   -6.7441    0.0000 F   0  0
    9.0982   -0.7428    0.0000 C   0  0
    9.0991    0.7572    0.0000 F   0  0
   10.3970   -1.4931    0.0000 F   0  0
   10.3976    0.0067    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 10  2  0
  8 16  1  0
 16  4  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22184

> <plate>
PLATE 003

> <well>
E3

> <supplier_cmpd_name>
Aprepitant

> <ctcr_id>
3732

> <supplier_cmpd_id>
T1743

> <smiles>
CC(OC1OCCN(Cc2[nH]nc(O)n2)C1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{S1189,Aprepitant}

> <pdid>

> <targets>
{"Substance P"}

> <classes>
{Others}

> <pubchem_cids>
{21923359}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 50 51  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2990   -3.7500    0.0000 N   0  0
    2.5981   -3.0000    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
   -1.2982   -3.7531    0.0000 N   0  0
   -1.2961   -5.2539    0.0000 C   0  0
   -2.5925   -6.0085    0.0000 C   0  0
   -2.5873   -7.5085    0.0000 C   0  0
   -1.2857   -8.2540    0.0000 C   0  0
    0.0108   -7.4995    0.0000 C   0  0
    0.0056   -5.9995    0.0000 C   0  0
   -1.2805   -9.7540    0.0000 F   0  0
   -3.8837   -8.2630    0.0000 Cl  0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0990    0.7364    0.0000 N   0  0
  -10.3996    1.4837    0.0000 C   0  0
   -9.0964   -0.7636    0.0000 C   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  1  0  0  0
    1.4469    5.2298    0.0000 C   0  0
    2.9152    5.5365    0.0000 C   0  0
    3.6607    4.2349    0.0000 O   0  0
    2.6531    3.1237    0.0000 C   0  0
   10.0607   -1.7341    0.0000 C   0  0
    8.7607   -2.4841    0.0000 C   0  0
    8.7592   -3.9849    0.0000 C   0  0
    7.4600   -4.7345    0.0000 O   0  0
   10.0578   -4.7358    0.0000 O   0  0
   11.3606   -2.4841    0.0000 C   0  0
   12.6599   -1.7345    0.0000 O   0  0
   11.3606   -3.9841    0.0000 O   0  0
   19.0606   -1.7341    0.0000 C   0  0
   17.7606   -2.4841    0.0000 C   0  0
   17.7592   -3.9849    0.0000 C   0  0
   16.4599   -4.7345    0.0000 O   0  0
   19.0577   -4.7358    0.0000 O   0  0
   20.3606   -2.4841    0.0000 C   0  0
   21.6599   -1.7345    0.0000 O   0  0
   20.3606   -3.9841    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 14 19  1  0
  4 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  3 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 40 42  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22185

> <plate>
PLATE 003

> <well>
E4

> <supplier_cmpd_name>
Afatinib Dimaleate

> <ctcr_id>
11187

> <supplier_cmpd_id>
T1773

> <smiles>
c12cc(c(cc1c(ncn2)Nc1cc(c(cc1)F)Cl)NC(=O)/C=C/CN(C)C)O[C@H]1CCOC1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AFATINIB DIMALEATE",850140-73-7,850140737,"Afatinib (diMaleate)",Gilotrif,"Afatinib maleate",UNII-V1T5K7RZ0B,UNIIV1T5K7RZ0B,"Afatinib dimaleate (USAN)",V1T5K7RZ0B,"BIBW 2992MA2","Afatinib (BIBW2992)
 Dimaleate","BIBW2992 MA2",CHEBI:76003,"850140-73-7 (dimalea","850140737 (dimalea",T1773,"Afatinib Dimaleate"}

> <pdid>

> <targets>
{EGFR,HER2,"EGFR (L858R)","EGFR (L858R/T790M)","EGFR (wt)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{15606394}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 46 49  0  0  1  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.7592    6.1035    0.0000 C   0  0
  -11.0161    4.8004    0.0000 C   0  0
  -10.3671    7.5307    0.0000 C   0  0
   -9.0640    8.2735    0.0000 O   0  0
  -11.6625    8.2886    0.0000 N   0  0
  -11.6547    9.7894    0.0000 C   0  0
  -12.9483   10.5489    0.0000 C   0  0
  -12.9374   12.0489    0.0000 C   0  0
  -11.6330   12.7894    0.0000 C   0  0
  -11.6222   14.2894    0.0000 F   0  0
  -10.3394   12.0301    0.0000 C   0  0
  -10.3502   10.5301    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
   10.2990    7.1454    0.0000 O   0  0
   10.2990    5.6454    0.0000 C   0  0  1  0  0  0
    8.9990    4.8954    0.0000 C   0  0
    7.6990    5.6454    0.0000 C   0  0
    6.3997    4.8958    0.0000 O   0  0
    7.6990    7.1454    0.0000 O   0  0
   11.5990    4.8954    0.0000 C   0  0
   12.8983    5.6450    0.0000 O   0  0
   11.5990    3.3954    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 39 44  1  0
 44 45  2  0
 44 46  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22186

> <plate>
PLATE 003

> <well>
E5

> <supplier_cmpd_name>
XL184

> <ctcr_id>
7593

> <supplier_cmpd_id>
T1797

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC.O[C@@H](CC(=O)O)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Cabozantinib Smalate","Cabozantinib S malate",1140909-48-3,1140909483,"1140909 48 3","Cabozantinib malate","cabozantinib (S)-malate","cabozantinib (S)malate","cabozantinib (S) malate","Cabozantinib 
(S-malate)","Cabozantinib (Smalate)","Cabozantinib (S malate)",Cabometyx,"Cabozantinib malate (XL184)",UNII-DR7ST46X58,UNIIDR7ST46X58,"UNII DR7ST46X58","Cabozantinib L-Malate Salt","Cabozantinib LMala
te Salt","Cabozantinib L Malate Salt","Cabozantinib s-malate (USAN)","Cabozantinib smalate (USAN)","Cabozantinib s malate (USAN)",DR7ST46X58,BMS907351,C,T1797,S4001,XL184}

> <pdid>

> <targets>
{Axl,VEGFR}

> <classes>
{}

> <pubchem_cids>
{25102846}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  1  0            999 V2000
    9.6577   -4.9951    0.0000 C   0  0
   11.1448   -5.1913    0.0000 C   0  0
   11.4178   -6.6662    0.0000 N   0  0
   10.0994   -7.3817    0.0000 N   0  0
    9.0370   -6.3477    0.0000 C   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 S   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 N   0  0
    7.4046   -9.1739    0.0000 Cl  0  0
    9.8941   -8.8675    0.0000 C   0  0
    8.9324   -3.6822    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
 14 23  1  0
 23 24  1  0
  7 25  1  0
  4 26  1  0
  1 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22187

> <plate>
PLATE 003

> <well>
E6

> <supplier_cmpd_name>
Afuresertib

> <ctcr_id>
11427

> <supplier_cmpd_id>
T1911

> <smiles>
c1(cnn(c1c1c(sc(c1)C(=O)N[C@@H](Cc1cc(ccc1)F)CN)Cl)C)Cl

> <pd_targets>
{AKT1,AKT2,AKT3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase AKT family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","Akt (Protein kinase B","PKB) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Generic Transcription Pathway","Signaling by Insulin receptor","Tra
nscriptional Regulation by TP53","Insulin receptor signalling cascade","Regulation of TP53 Activity","IRS-mediated signalling","Regulation of TP53 Expression and Degradation","PI3K Cascade","Regulatio
n of TP53 Degradation","PKB-mediated events","PDE3B signalling"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Afuresertib,1047644-62-1,1047644621,GSK2110183C,"Afuresertib free base","Afuresertib (GSK2110183)",UNII-8739X25QI3,UNII8739X25QI3,"GSK 2110183C",ASB183,ASB-183,GSK-2110183C,"1047644-62-1 (free base)"
,"1047644621 (free base)",8739X25QI3,"Afuresertib HCl",GSK2110183,"Afuresertib (USAN:INN)",Afu,T1911}

> <pdid>
PD012538

> <targets>
{Akt,Akt1,Akt2,Akt3,PKC,ROCK}

> <classes>
{Cytoskeletal Signaling,PI3K/Akt/mTOR signaling,Cell Cycle/DNA Damage,Cytoskeleton,Epigenetics,PI3K/Akt/mTOR,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{46843057}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 C   0  0
   -2.6531   -3.1237    0.0000 S   0  0
   -5.1527   -4.0728    0.0000 C   0  0
   -6.1232   -5.2100    0.0000 C   0  0
   -7.5980   -4.9363    0.0000 C   0  0
   -8.0984   -3.5222    0.0000 C   0  0
   -9.5732   -3.2485    0.0000 F   0  0
   -7.1239   -2.3818    0.0000 C   0  0
   -5.6491   -2.6555    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -3.8967    0.7484    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 C   0  0
   -6.4894   -0.7588    0.0000 O   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 O   0  0
   -3.9014    3.7484    0.0000 C   0  0
   -3.9038    5.2484    0.0000 O   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 21  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22188

> <plate>
PLATE 003

> <well>
E7

> <supplier_cmpd_name>
Canagliflozin

> <ctcr_id>
4250

> <supplier_cmpd_id>
T1782

> <smiles>
Cc1ccc(cc1Cc2ccc(s2)c3ccc(F)cc3)C4OC(CO)C(O)C(O)C4O

> <pd_targets>
{SLC5A2,SLC5A1,PROTEASE}

> <pathway_gtopdb>
{Transporter,Enzyme,"Electrochemical transporter",Protease,"SLC superfamily of solute carriers","Cysteine protease","SLC05 family of sodium-dependent glucose transporters","Cysteine protease PAC clan"
,"Cysteine protease C3A subfamily"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC5 family of sodium-dependent glucose transporters","Hexose transporter family"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC5A2 causes renal glucosuria (GLYS1)","Defective SLC5A1 causes congenital glucose/galactose malabsorption (G
GM)"}

> <broad_targets>
{SLC5A1,SLC5A2}

> <broad_moa>
{"sodium/glucose cotransporter inhibitor"}

> <synonyms>
{1589590-87-3,1589590873,SCHEMBL18050907,HMS3656J04,HMS3866N13,"Canagliflozin alpha-Isomer Impurity","Canagliflozin alphaIsomer Impurity",1997338-61-0,1997338610,BCP02520,BCP33538,AKOS026750208,"Canag
liflozin (c) paragraph sign Isomer","Canagliflozin Impurity 34;Canagliflozin alpha-Isomer Impurity","Canagliflozin Impurity 34;Canagliflozin alphaIsomer Impurity",T1782,S2760,Canagliflozin}

> <pdid>
PD000132

> <targets>
{SGLT}

> <classes>
{"GPCR & G Protein"}

> <pubchem_cids>
{74323022}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2081    5.9890    0.0000 N   0  0
   -5.2112    7.4898    0.0000 C   0  0
   -3.9134    8.2421    0.0000 O   0  0
   -6.5120    8.2384    0.0000 N   0  0
   -6.5150    9.7392    0.0000 C   0  0
   -7.8140   10.4893    0.0000 C   0  0
   -7.8140   11.9893    0.0000 C   0  0
   -6.5150   12.7393    0.0000 C   0  0
   -6.5150   14.2393    0.0000 Cl  0  0
   -5.2160   11.9893    0.0000 C   0  0
   -5.2160   10.4893    0.0000 C   0  0
   -3.9162   12.7397    0.0000 C   0  0
   -3.9153   14.2397    0.0000 F   0  0
   -2.6174   11.9893    0.0000 F   0  0
   -2.6168   13.4891    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1985    2.9859    0.0000 F   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  1  0
 28 30  2  0
 30  9  1  0
  7 31  2  0
 31 32  1  0
 32 33  2  0
 33  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22189

> <plate>
PLATE 003

> <well>
E8

> <supplier_cmpd_name>
Regorafenib

> <ctcr_id>
4826

> <supplier_cmpd_id>
T1792

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1

> <pd_targets>
{PDGFRB,RET,GLRA1,TEK,RAF1,KDR,KIT,BRAF,FLT4,EPHX2,FLT1,FGFR1,FLT3,PDGFRA,DDR2,FRK,FGFR2,MAPK11,ABL1,NTRK1,EPHA2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel",Protease,"Protein Kinase","Glycine receptor","Serine protease","TK protein kinase group","TKL protein kinase group","Serine protease SC clan","C
MGC protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Tie family","TKL protein kinase RAF family","Tyrosine protein kinase VEGF
R family","Serine protease S33 family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family","CMGC protein kinase MAPK family","Tyrosine prote
in kinase Abl family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Eph family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,"Ion channels",Enzymes,"Catalytic receptors","Ligand-gated ion channels",Hydrolases,"Kinases (EC 2.7.x.x)","Receptor kinases","Glycine receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK famil
ies","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","RAF family","Non-receptor tyrosine kinases (nRTKs)","p38 su
bfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) rece
ptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Src family","Abl family","Type VII RTKs: Neurotrophin receptor/Trk family","
Type XIII RTKs: Ephrin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System",Disease,Metabolism,"Extracellular matrix organization","Immune System","Intracellular signaling by second messengers","Nervous system d
evelopment","Transmission across Chemical Synapses","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second mes
sengers","Metabolism of lipids","Non-integrin membrane-ECM interactions","Innate Immune System","Infectious disease","PIP3 activates AKT signaling","Axon guidance","Neurotransmitter receptors and post
synaptic signal transmission","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by KIT in disease","Signaling by NTRKs","Biosynthesis of specialized proresolving mediators (SPMs)","Signaling by F
GFR in disease","Signaling by Insulin receptor","Toll-like Receptor Cascades","Leishmania infection","Signaling by PDGFR in disease","Negative regulation of the PI3K/AKT network","RET signaling","RAF/
MAP kinase cascade","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","Biosynthesis of DHA-derived SPMs","Signaling by FGFR1 in di
sease","Insulin receptor signalling cascade","PTEN Regulation","Signaling by FGFR2 in disease","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Drug resistance of PDGFR mutants","EPH-Ephrin
 signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Negative regulation of MAPK pathway","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Signalling to ERKs","VEGF bin
ds to VEGFR leading to receptor dimerization","Biosynthesis of maresins","FGFR1 mutant receptor activation","IRS-mediated signalling","Regulation of PTEN stability and activity","FGFR2 mutant receptor
 activation","MyD88 cascade initiated on plasma membrane","Leishmania phagocytosis","Imatinib-resistant PDGFR mutants","EPHA-mediated growth cone collapse","Negative feedback regulation of MAPK pathwa
y","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","PI3K Cascade","Activated point mutants of FGFR2","MAP kinase activation","FCGR3A-mediated phagocytosis","ARMS-medi
ated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{ABL1,BRAF,DDR2,EPHA2,FGFR1,FGFR2,FLT1,FLT4,FRK,KDR,KIT,MAPK11,NTRK1,PDGFRA,PDGFRB,RAF1,RET,TEK}

> <broad_moa>
{"FGFR inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"EGORAFENIB (BAY 734506",Regorafenib,755037-03-7,755037037,"BAY 73-4506","BAY 734506",Stivarga,Regorafenibum,"Regorafenib (BAY 73-4506)","Regorafenib (BAY 734506)",BAY73-4506,BAY734506,BAY-73-4506,UN
II-24T2A1DOYB,UNII24T2A1DOYB,24T2A1DOYB,CHEMBL1946170,CHEBI:68647,"Stivarga (TN)","BAY73-4506 hydrochloride","BAY734506 hydrochloride",1255386-16-3,1255386163,Regor,T1792,763932,S1178,regorafenib,"BAY
 73-4506(Regorafenib)"}

> <pdid>
PD003518

> <targets>
{VEGFR-PDGFR,c-Kit,Raf,VEGFR,c-RET}

> <classes>
{"Protein Tyrosine Kinase","Kinase inhibitor"}

> <pubchem_cids>
{11167602}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
   13.3177   -4.0541    0.0000 Na  0  3
   -0.2237   -5.5078    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5551   -4.4192    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0613   -7.0156    0.0000 O   0  0
    6.3098   -5.7131    0.0000 C   0  0
    7.0629   -7.0113    0.0000 C   0  0
    6.3152   -8.3116    0.0000 O   0  0
    8.5638   -7.0091    0.0000 C   0  0
    9.3169   -8.3073    0.0000 C   0  0
   10.8169   -8.3051    0.0000 O   0  0
    8.5692   -9.6077    0.0000 O   0  5
    2.4133   -1.7530    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.9619   -2.4739    0.0000 C   0  0
    6.4015   -2.0524    0.0000 C   0  0
    6.7561   -0.5949    0.0000 C   0  0
    8.1957   -0.1733    0.0000 F   0  0
    5.6713    0.4410    0.0000 C   0  0
    4.2318    0.0194    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  5  1  0
 31 26  1  0
M  CHG  2   1   1  17  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22190

> <plate>
PLATE 003

> <well>
E9

> <supplier_cmpd_name>
Fluvastatin sodium salt

> <ctcr_id>
6333

> <supplier_cmpd_id>
T1487

> <smiles>
[Na+].CC(C)n1c(C=CC(O)CC(O)CC(=O)[O-])c(c2ccc(F)cc2)c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"FLUVASTATIN SODIUM",93957-55-2,93957552,"(+)-(3R,5S)-XU 62-320 (free acid)","(+)(3R,5S)XU 62320 (free acid)","Fluvastatin sodium salt",94061-81-1,94061811,155229-75-7,155229757,HMS3369M12,HMS3655I22
,AK113368,DB-016443,DB016443,FT-0630984,FT0630984,FT-0668772,FT0668772,FT-0668773,FT0668773,A844750,S1909,"Fluvastatin Sodium"}

> <pdid>

> <targets>
{"HMG-CoA Reductase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{24906289}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9887    2.9364    0.0000 Cl  0  0
  -10.3907    2.9543    0.0000 C   0  0
   -9.0969    3.7133    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
 29  9  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22191

> <plate>
PLATE 003

> <well>
E10

> <supplier_cmpd_name>
Sorafenib

> <ctcr_id>
6031

> <supplier_cmpd_id>
T0093L

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

> <pd_targets>
{EPHA6,RAF1,MKNK2,EPHA5,FLT4,FLT3,MAPK12,HTR7,BRAF,CSF1R,CDK17,CDK14,AURKA,AXL,CAMK2B,RET,FGR,MAP2K5,ARAF,KDR,CDK8,KIT,MAPK14,FRK,EPHA8,ABL2,EPHA4,SLK,FGFR1,RIPK2,NTRK1,STK36,LCK,MAPK13,STK33,TNNI3K,D
DR2,LYN,AURKC,TAOK3,PDGFRB,MYLK3,ABL1,STK10,CLK1,TTK,MAPK15,CIT,TEK,HTR6,CDK7,SRMS,MINK1,KMT2A,MEN1,FGFR2,EPHA2,FGFR3,TAOK1,CDK19,DDR1,EPHB4,FLT1,MYLK2,CDK2,HIPK2,MAPK11,EPHA7,MAP4K5,LIMK1,MAPK9,HIPK4
,EPHA3,MKNK1,SRPK1,TNK1,AURKB,CDKL2,CDKL3,HIPK1,CCNC,MAPK1,EGFR,TGFBR2,HTR2B,CDK5,MAP3K20,MAP4K4,PDGFRA,TIE1,RPS6KA6,FYN,EPHB1,EPHB2,NTRK2,TNIK,NTRK3,MUSK,HIPK3,EPHA1,IRAK1,RORC,MERTK,EPHB6,NLK,MAPK3,
DYRK3,CDK3,NTSR1,RPS6KB1,PLK2,MAP3K7,LIMK2,HCK,HTR2C,CDK15,HTR2A,EPHX2,PLK4,MAP4K1,CDPK1,HTR5A,MYO3B,ABCB11,CSNK1A1,MAP3K19,MET,TAOK2,CSK,JAK3,BLK,RIPK1,CCNA2,HTR1A,SRC,GSK3B,INSR,CA7,CYP19A1,MAP2K1,R
IPK3,PAX8,LMP1,MC4R}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Epigenetic regulator","Transcription factor","Unclassified protein",Transporter,Kinase,"Family A G protein-coupled receptor",Reader,"Nuclear receptor",Protease,"Primary ac
tive transporter",Lyase,"Cytochrome P450","Protein Kinase","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Serine prote
ase","ATP-binding cassette","Cytochrome P450 family 19","TK protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Monoamine receptor","Other protein
 kinase group","STE protein kinase group","AGC protein kinase group","Nuclear hormone receptor subfamily 1 group F","Short peptide receptor (family A GPCR)","Serine protease SC clan","ABCB subfamily",
"CK1 protein kinase group","Cytochrome P450 family 19A","Tyrosine protein kinase Eph family","TKL protein kinase RAF family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase VEGFR family"
,"Tyrosine protein kinase PDGFR family","CMGC protein kinase MAPK family","Serotonin receptor","CMGC protein kinase CDK family","Other protein kinase AUR family","Tyrosine protein kinase Axl family","
CAMK protein kinase CAMK2 family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","STE protein kinase ST
E20 family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Trk family","Other protein kinase ULK family","CAMK protein kinase unique family","TKL prote
in kinase MLK family","Tyrosine protein kinase DDR family","CAMK protein kinase MLCK family","CMGC protein kinase CLK family","Other protein kinase TTK family","AGC protein kinase DMPK family","Tyrosi
ne protein kinase Tie family","CMGC protein kinase DYRK family","TKL protein kinase LISK family","CMGC protein kinase SRPK family","Tyrosine protein kinase Ack family","CMGC protein kinase CDKL family
","Tyrosine protein kinase EGFR family","TKL protein kinase STKR family","AGC protein kinase RSK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Nuclear hormone recepto
r subfamily 1 group F member 3","Neurotensin receptor","Other protein kinase PLK family","Serine protease S33 family","CK1 protein kinase CK1 family","STE protein kinase STE11 family","Tyrosine protei
n kinase Met family","Tyrosine protein kinase Csk family","Tyrosine protein kinase JakA family","CMGC protein kinase GSK family","Tyrosine protein kinase InsR family","Cytochrome P450 19A1","Melanocor
tin receptor","CAMK protein kinase MNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase PFTAIRE","CMGC protein kinase CDK8 subfamily","STE protein kina
se SLK subfamily","TKL protein kinase HH498 subfamily","STE protein kinase TAO subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK7 subfamily","Tyrosine protein kinase Srm","STE pr
otein kinase MSN subfamily","CMGC protein kinase CDC2 subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase JNK su
bfamily","CMGC protein kinase ERK1","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK5 subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","Tyrosine prot
ein kinase SrcA","CMGC protein kinase nmo subfamily","CMGC protein kinase Dyrk2 subfamily","AGC protein kinase p70 subfamily","Other protein kinase PLK2","TKL protein kinase TAK1 subfamily","STE prote
in kinase NinaC subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors",Hydrolases,"ATP-binding cassette transporter family","Carbonic an
hydrases","Cytochrome P450","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","5-Hydroxytryptamine receptors","STE: Homologs of ye
ast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","1F. Retinoic acid-related orphans","Neurotensin receptors","ABCB subfamily","CK1: Casein kinase 1",CYP11,CYP1
7,CYP19,"CYP20 and CYP21 families","Melanocortin receptors","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","MAPK-Activated Protein Kinase (MAPKAPK) family","Mitogen-activated protein kinases (MAP k
inases)","Cyclin-dependent kinase (CDK) family","Other protein kinases","CAMK2 family","STE7 family","STE20 family","CAMK-unique family","Myosin Light Chain Kinase (MLCK) family","CLK family","DMPK fa
mily","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","SRPK family","Cyclin-dependent kinase-like (CDKL) family","RSK family","Casein kinase 1 (CK1) family","Glycogen sy
nthase kinase (GSK) family","Receptor tyrosine kinases (RTKs)","RAF family","MKN subfamily","p38 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","CDK8
 subfamily","SLK subfamily","Receptor interacting protein kinase (RIPK) family","Unc-51-like kinase (ULK) family","Mixed Lineage Kinase (MLK) family","TAO subfamily","TTK family","Erk7 subfamily","Oth
er DMPK family kinases","CDK7 subfamily","MSN subfamily","CDK1 subfamily","HIPK subfamily","KHS subfamily","LIM domain kinase (LISK) family","JNK subfamily","ERK subfamily","Receptor serine/threonine 
kinase (RSTK) family","CDK5 subfamily","RSK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","nmo subfamily","Dyrk2 subfamily","p70 subfamily","Polo-like kinase (PLK) family","NinaC
 subfamily","STE20 subfamily","GSK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 r
eceptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: RET","Src family","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type VII RT
Ks: Neurotrophin receptor/Trk family","HH498 subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin receptors","LIMK subfamily","Ack family","Type I RTKs
: ErbB (epidermal growth factor) receptor family","Type II receptor serine/threonine kinases","MLK subfamily","Type IX RTKs: MuSK","TAK1 subfamily","Type X RTKs: HGF (hepatocyte growth factor) recepto
r family","Csk family","Janus kinase (JakA) family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Gene expression (Transcription)","Neuronal System","Immune System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle",Metabolism,Hemostasis,"Nervous system development","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Transm
ission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Intracellular signaling by second messengers","Non-integrin 
membrane-ECM interactions","Signaling by Rho GTPases","Signaling by Non-Receptor Tyrosine Kinases","Cellular responses to stress",Mitotic,"Metabolism of lipids","Signaling by GPCR","ECM proteoglycans"
,"Cell surface interactions at the vascular wall","Signaling by WNT","MTOR signalling","Cytokine Signaling in Immune system","Reversible hydration of carbon dioxide","Biological oxidations","Axon guid
ance","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by Insulin receptor","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway","Neurotransmitter receptors and postsynapt
ic signal transmission","Oncogenic MAPK signaling","Signaling by NOTCH1 in Cancer","Signaling by KIT in disease","Toll-like Receptor Cascades","PIP3 activates AKT signaling","Signaling by FGFR in dise
ase","HIV Infection","Neutrophil degranulation","RHO GTPase Effectors","Signaling by PTK6","Cellular Senescence","M Phase","Regulation of lipid metabolism by PPARalpha","Signaling by FGFR","GPCR downs
tream signalling","Signaling by TGF-beta Receptor Complex in Cancer","GPCR ligand binding","Signaling by PDGFR in disease","Beta-catenin independent WNT signaling","mTORC1-mediated signalling","Biosyn
thesis of specialized proresolving mediators (SPMs)","Mitotic G2-G2/M phases","Metabolism of steroids","Signaling by WNT in cancer","Signaling by Interleukins","SARS-CoV Infections","Phase I - Functio
nalization of compounds","EPH-Ephrin signaling","RAF/MAP kinase cascade","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","Signaling by NTRK1 (TRKA)","Leishmania parasite grow
th and survival","Transcriptional Regulation by VENTX","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","RET signaling","Signaling by 
RAS mutants","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Drug resistance of KIT mutants","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation","Signaling by ROBO receptors","Signaling by
 FGFR1 in disease","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Parasite infection","RHO GTPases activate CIT","HIV Life Cycle","PTK6 Down-Regulation","Oxidative S
tress Induced Senescence","Signaling by FGFR2 in disease","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","PPARA activates gene expression","Semaphorin interactions","Signaling by FGF
R4","G alpha (q) signalling events","Loss of Function of SMAD2/3 in Cancer","Class A/1 (Rhodopsin-like receptors)","Drug resistance of PDGFR mutants","Signaling by NTRK3 (TRKC)","Transcriptional regul
ation by RUNX3","Ca2+ pathway","Toll Like Receptor 4 (TLR4) Cascade","Biosynthesis of DHA-derived SPMs","G2/M Transition","Bile acid and bile salt metabolism","Signaling by AMER1 mutants","Interleukin
-2 family signaling","Transcriptional regulation by RUNX1","SARS-CoV-1 Infection","Cytochrome P450 - arranged by substrate type","EPHA-mediated growth cone collapse","Negative regulation of MAPK pathw
ay","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Signalling to ERKs","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activ
ity","Post NMDA receptor activation events","Signalling to ERK5","Signaling downstream of RAS mutants","VEGFR2 mediated cell proliferation","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","D
asatinib-resistant KIT mutants","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Role of ABL in ROBO-SLIT signaling","FGFR1 mutant receptor activation","The ro
le of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Late Phase of HIV Life Cycle","FGFR2 mutant receptor activation","S
ignaling by FGFR3 point mutants in cancer","Mitotic Anaphase","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Negative regulation of FGFR4 signaling","Gastrin-CREB signalling pathw
ay via PKC and MAPK","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Amine ligand-binding receptors","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Activated NTRK3 signals throu
gh PI3K","RUNX3 Regulates Immune Response and Cell Migration","Peptide ligand-binding receptors","MyD88-independent TLR4 cascade","Biosynthesis of maresins","Centrosome maturation","Synthesis of bile 
acids and bile salts","Truncations of AMER1 destabilize the destruction complex","Interleukin-15 signaling","RUNX1 regulates transcription of genes involved in BCR signaling","SARS-CoV-1 Genome Replic
ation and Transcription","Endogenous sterols","Negative feedback regulation of MAPK pathway","PI3K Cascade","Signalling to RAS","ADORA2B mediated anti-inflammatory cytokines production","Prolonged ERK
 activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FCGR3A-mediated IL10 synthesis","MAP kinas
e activation","Signaling by activated point mutants of FGFR1","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated phagocytosis","Transcrip
tion of the HIV genome","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","Separation of Sister Chromatids","Regulation of TP53 Expression and Degradation","Sema4D induced cell mig
ration and growth-cone collapse","Spry regulation of FGF signaling","EGFR Transactivation by Gastrin","Serotonin receptors","Nef and signal transduction","NGF-independant TRKA activation","CD163 media
ting an anti-inflammatory response","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase microtubule organization from the centrosome","Synthesis of bile acids and bile sal
ts via 7alpha-hydroxycholesterol","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","p38MAPK events","ARMS-mediated activation","Ras activation upon 
Ca2+ influx through NMDA receptor","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation","Nef Mediated CD4 Down-regulation","HIV Transcription Elongation
","Signaling by activated point mutants of FGFR3","Regulation of TP53 Degradation","RSK activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes
","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors","Tat-mediated elongation of the HIV-1 transcript","ERK/MAPK targets","Formation of HIV-1 elongatio
n complex containing HIV-1 Tat","ERKs are inactivated"}

> <broad_targets>
{BRAF,DDR2,FGFR1,FLT1,FLT3,FLT4,KDR,KIT,PDGFRB,RAF1,RET}

> <broad_moa>
{"FLT3 inhibitor","KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","RAF inhibitor","RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"AY 43900",Sorafenib,284461-73-0,284461730,Nexavar,"BAY 43-9006","BAY 439006",UNII-9ZOQ3TZI87,UNII9ZOQ3TZI87,"Sorafenib free base","284461-73-0 (free base)","284461730 (free base)",100012-18-8,100012
188,BAY-43-9006,BAY439006,9ZOQ3TZI87,CHEMBL1336,DTXSID7041128,CHEBI:50924,MFCD06411450,"Sorafenib (Nexavar)","Donafenib (Sorafenib D3)",T0093L,747971,10009644,S7397,"NSC 747971",sorafenib,"Sorafenib T
osylate",SORAFENIB,"Sorafenib tosylate"}

> <pdid>
PD003493

> <targets>
{B-Raf,PDGFR,Raf,RAF,KIT,VEGFR2/3,Apoptosis,Autophagy,Ferroptosis,FLT3,VEGFR}

> <classes>
{Raf/PDGF/VEGFR inhibitor,Apoptosis,Autophagy,MAPK/ERK Pathway,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{216239}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 67 68  0  0  0  0            999 V2000
   21.9243   -2.6257    0.0000 Ca  0  2
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 O   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6109   -7.4996    0.0000 C   0  0
    1.3132   -8.2519    0.0000 O   0  0
    3.9117   -8.2481    0.0000 C   0  0
    3.9148   -9.7490    0.0000 C   0  0
    2.6171  -10.5012    0.0000 O   0  5
    5.2149  -10.4971    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 S   0  0
   -2.6044    4.4969    0.0000 C   0  0
   -1.3070    5.2494    0.0000 O   0  0
   -2.6017    2.9971    0.0000 O   0  0
   18.1070   -0.7459    0.0000 C   0  0
   16.8090   -1.4977    0.0000 C   0  0
   16.8116   -2.9977    0.0000 C   0  0
   15.5077   -0.7500    0.0000 C   0  0
   15.5077    0.7500    0.0000 N   0  0
   14.2087    1.5000    0.0000 C   0  0
   12.9096    0.7500    0.0000 N   0  0
   12.9096   -0.7500    0.0000 C   0  0
   11.6099   -1.5004    0.0000 C   0  0
   10.3096   -0.7525    0.0000 C   0  0
    9.0118   -1.5046    0.0000 C   0  0
    9.0142   -3.0046    0.0000 C   0  0
    7.7163   -3.7566    0.0000 F   0  0
   10.3144   -3.7525    0.0000 C   0  0
   11.6122   -3.0004    0.0000 C   0  0
   14.2087   -1.5000    0.0000 C   0  0
   14.2118   -3.0008    0.0000 C   0  0
   15.5126   -3.7494    0.0000 C   0  0
   15.5157   -5.2502    0.0000 C   0  0
   14.2179   -6.0025    0.0000 O   0  0
   16.8165   -5.9988    0.0000 C   0  0
   16.8196   -7.4996    0.0000 C   0  0
   15.5219   -8.2519    0.0000 O   0  0
   18.1204   -8.2481    0.0000 C   0  0
   18.1235   -9.7490    0.0000 C   0  0
   16.8258  -10.5012    0.0000 O   0  5
   19.4236  -10.4971    0.0000 O   0  0
   14.2056    3.0008    0.0000 N   0  0
   15.5033    3.7531    0.0000 C   0  0
   12.9047    3.7494    0.0000 S   0  0
   11.6043    4.4969    0.0000 C   0  0
   12.9016    5.2494    0.0000 O   0  0
   11.6070    2.9971    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  9 17  2  0
 17  5  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 43  1  0
 42 50  2  0
 50 38  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 40 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  2  0
 64 67  2  0
M  CHG  3   1   2  27  -1  60  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22192

> <plate>
PLATE 003

> <well>
E11

> <supplier_cmpd_name>
Rosuvastatin calcium

> <ctcr_id>
2984

> <supplier_cmpd_id>
T1510

> <smiles>
[Ca++].CC(C)c1nc(nc(c2ccc(F)cc2)c1C=CC(O)CC(O)CC([O-])=O)N(C)[S](C)(=O)=O.CC(C)c3nc(nc(c4ccc(F)cc4)c3C=CC(O)CC(O)CC([O-])=O)N(C)[S](C)(=O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{HMS3651I14,HMS3871N03,"Rosuvastatin calcium",147098-20-2,147098202,MFCD04112702,AK-72882,AK72882,SY073043,FT-0631176,FT0631176,FT-0658240,FT0658240,S2169,"Rosuvastatin Calcium"}

> <pdid>

> <targets>
{RAAS}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{16413926}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3532    3.3674    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    7.7845  -10.5149    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    5.1873  -10.5179    0.0000 O   0  0
    5.1895  -12.0188    0.0000 C   0  0
    3.8913  -12.7719    0.0000 C   0  0
    3.8934  -14.2719    0.0000 F   0  0
    2.5909  -12.0241    0.0000 F   0  0
    2.5934  -13.5239    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14  6  2  0
 14 15  1  0
 15 16  2  0
 16  4  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22193

> <plate>
PLATE 003

> <well>
F2

> <supplier_cmpd_name>
Silodosin

> <ctcr_id>
8198

> <supplier_cmpd_id>
T1504

> <smiles>
C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc3ccccc3OCC(F)(F)F

> <pd_targets>
{ADRA1A,GSC2,ADRA1B,ADRA1D,KCNH2,SCN5A}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Ion channel","Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Small molecule receptor (family A GPCR)","Potassium channels","Voltage-gated so
dium channel","Monoamine receptor","Voltage-gated potassium channel","Adrenergic receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels",Adrenoceptors,"Potassium channels","Voltage-gated sodium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Developmental Biology","Signaling by GPCR","Cardiac conduction","Nervous system development","GPCR ligand binding","Phase 3 - rapid repolarisation","Axon g
uidance","Class A/1 (Rhodopsin-like receptors)","L1CAM interactions","Amine ligand-binding receptors","Interaction between L1 and Ankyrins",Adrenoceptors}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"adrenergic receptor antagonist"}

> <synonyms>
{Silodosin,160970-54-7,160970547,Rapaflo,Urief,Silodyx,KMD-3213,KMD3213,Urorec,"KMD 3213",UNII-CUZ39LUY82,UNIICUZ39LUY82,KAD-3213,KAD3213,CUZ39LUY82,CHEMBL24778,Silodosin-d6,Silodosind6,Rapflo,"KAD 32
13","Silodosin (INN:BAN)","Rapaflo (TN)","Silodosin (Rapaflo)","Urief (TN)","Silodosin (JP17/INN)",S1613}

> <pdid>
PD009321

> <targets>
{"Adrenergic Recepto"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{5312125}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    8.5454   -0.3119    0.0000 C   0  0
    7.0537   -0.4695    0.0000 O   0  0
    6.4430   -1.8405    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    3.9200   -5.8774    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 C   0  0
   -5.1967    3.0053    0.0000 O   0  0
   -3.8942    5.2531    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    1.2997    3.7504    0.0000 C   0  0
    2.7206    3.7070    0.0000 C   0  0
    1.9685    5.0048    0.0000 C   0  0
   12.3462    1.1879    0.0000 C   0  0
   12.3462   -0.3121    0.0000 S   0  0
   12.3462   -1.8121    0.0000 O   0  0
   11.0469   -1.0617    0.0000 O   0  0
   13.6455   -1.0617    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 13  2  0
 22 23  1  0
 23 24  2  0
 24 11  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 26  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22194

> <plate>
PLATE 003

> <well>
F3

> <supplier_cmpd_name>
Gemifloxacin mesylate

> <ctcr_id>
6496

> <supplier_cmpd_id>
T1492

> <smiles>
CO\N=C1/CN(CC1CN)c2nc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4.C[S](O)(=O)=O

> <pd_targets>
{LMNA,KDM4E,HSD17B10,GYRA,GYRB,PARC,ABCC4,PARE}

> <pathway_gtopdb>
{"Other nuclear protein","Epigenetic regulator",Enzyme,Transporter,Eraser,Oxidoreductase,Protease,Isomerase,"Primary active transporter","Lysine demethylase","Cysteine protease","ATP-binding cassette"
,"Jumonji domain-containing","Cysteine protease CA clan","ABCC subfamily","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,Transporters,"Chromatin modifying enzymes","ATP-binding cassette transporter family","1.14.11.- Histone demethylases","ABCC subfamily"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Hemostasis,Mitotic,"Metabolism of amino acids and derivatives","Platelet activation","signaling and aggregation","M Phase","Branched-chain amino acid catabolism","Response to 
elevated platelet cytosolic Ca2+","Mitotic Metaphase and Anaphase","Platelet degranulation","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial DNA gyrase inhibitor"}

> <synonyms>
{C18H20FN5O4.CH4O3O,Floxguard,Gemixa,"Gemifloxacin mesylate","Gemifioxacin Mesylate",Factive,210353-53-0,210353530,"Gemifloxacin mesilate","Gemifloxacin (mesylate)","Gemifloxacin mesylate (USAN)",CHEB
I:53749,"LB 20304a",LB-20304a,LB20304a,SB-265805-S,SB265805S,T1492,1505802,Gemifloxacin mesylate,"GEMIFLOXACIN MESYLATE"}

> <pdid>
PD009772

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{9588170}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5998    1.4987    0.0000 C   0  0  2  0  0  0
    3.8976    0.7465    0.0000 C   0  0
    2.6028    2.9995    0.0000 N   0  0
    3.9035    3.7482    0.0000 C   0  0
    5.2001    2.9938    0.0000 N   0  0
    6.5017    3.7394    0.0000 C   0  0
    6.5067    5.2394    0.0000 N   0  0
    5.2103    5.9938    0.0000 C   0  0
    4.9038    7.4613    0.0000 N   0  0
    3.4125    7.6232    0.0000 C   0  0
    2.7978    6.2549    0.0000 N   0  0
    3.9087    5.2482    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
 11  6  1  0
  8 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  2 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 22  2  0
 30 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22195

> <plate>
PLATE 003

> <well>
F4

> <supplier_cmpd_name>
Acalisib

> <ctcr_id>
12141

> <supplier_cmpd_id>
T2682

> <smiles>
n1c(n(c(=O)c2cc(ccc12)F)c1ccccc1)[C@H](C)Nc1[nH]cnc2ncnc12

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Acalisib,870281-34-8,870281348,"Acalisib (GS-9820)","Acalisib (GS9820)",UNII-OVW60IDW1D,UNIIOVW60IDW1D,GS-9820,GS9820,OVW60IDW1D,6-fluoro-3-phenyl-2-((1S)-1-(7H-purin-6-ylamino)ethyl)quinazolin-4-one
,6fluoro3phenyl2((1S)1(7Hpurin6ylamino)ethyl)quinazolin4one,"Acalisib (INN)",CAL-120,CAL120,SCHEMBL356539,CHEMBL4303323,SCHEMBL17518095,GTPL10096,"CAL 120",BDBM21735,T2682}

> <pdid>

> <targets>
{PI3K¦Ä,PI3K}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{11618268}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
   -0.0435   -3.3830    0.0000 C   0  0
    1.3788   -3.8597    0.0000 C   0  0
    1.8376   -5.2878    0.0000 N   0  0
    0.9506   -6.4954    0.0000 C   0  0
   -0.5412   -6.3317    0.0000 C   0  0
   -1.1447   -4.9584    0.0000 O   0  0
   -1.4292   -7.5406    0.0000 O   0  0
    3.3368   -5.2925    0.0000 C   0  0
    4.3368   -6.4106    0.0000 C   0  0
    5.8050   -6.1036    0.0000 C   0  0
    6.2733   -4.6785    0.0000 C   0  0
    7.7415   -4.3715    0.0000 F   0  0
    5.2733   -3.5605    0.0000 C   0  0
    3.8050   -3.8675    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15  2  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 25 26  2  0
 26 17  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22196

> <plate>
PLATE 003

> <well>
F5

> <supplier_cmpd_name>
Timapiprant

> <ctcr_id>
6147

> <supplier_cmpd_id>
T2664

> <smiles>
Cc1n(CC(O)=O)c2ccc(F)cc2c1Cc3ccc4ccccc4n3

> <pd_targets>
{PTGDR,PTGDR2,AKR1B1,PTGIR}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Oxidoreductase,"Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","1.-.-.- Oxidoreductases","Prostanoid receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Metabolism of lipids","Leishmania infection","GPCR ligand binding","Metabolism of steroids","Leishmania parasite gro
wth and survival","Class A/1 (Rhodopsin-like receptors)","Metabolism of steroid hormones","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","Pr
egnenolone biosynthesis","ADORA2B mediated anti-inflammatory cytokines production","Prostanoid ligand receptors"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"CRTH receptor antagonist"}

> <synonyms>
{851723-84-7,851723847,OC000459,timapiprant,"2-(5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl)acetic acid","2(5fluoro2methyl3(quinolin2ylmethyl)1Hindol1yl)acetic acid",OC-459,OC459,OC-000459
,UNII-04XB9TB8OL,UNII04XB9TB8OL,04XB9TB8OL,CHEMBL560993,"1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)-","1HIndole1acetic acid, 5fluoro2methyl3(2quinolinylmethyl)",2-(5-fluoro-2-me
,2(5fluoro2me,T2664,S2822,Timapiprant}

> <pdid>
PD010557

> <targets>
{GPR,"GPR GPR"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{11462174}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0866    3.7711    0.0000 N   0  0
   -9.0793    5.2719    0.0000 C   0  0
   -7.7764    6.0151    0.0000 O   0  0
  -10.3749    6.0295    0.0000 C   0  0
  -11.7592    6.1035    0.0000 C   0  0
  -11.0161    4.8004    0.0000 C   0  0
  -10.3671    7.5307    0.0000 C   0  0
   -9.0640    8.2735    0.0000 O   0  0
  -11.6625    8.2886    0.0000 N   0  0
  -11.6547    9.7894    0.0000 C   0  0
  -12.9483   10.5489    0.0000 C   0  0
  -12.9374   12.0489    0.0000 C   0  0
  -11.6330   12.7894    0.0000 C   0  0
  -11.6222   14.2894    0.0000 F   0  0
  -10.3394   12.0301    0.0000 C   0  0
  -10.3502   10.5301    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 18  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 14 31  1  0
 31 32  2  0
 32 11  1  0
  9 33  2  0
 33  5  1  0
 33 34  1  0
 34 35  2  0
 35  3  1  0
 35 36  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22197

> <plate>
PLATE 003

> <well>
F6

> <supplier_cmpd_name>
Cabozantinib

> <ctcr_id>
3519

> <supplier_cmpd_id>
T2586

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC

> <pd_targets>
{MST1R,MET,KDR,RET,KIT,FLT3,TEK,EGFR,FLT1,AXL,SRC,FGFR1,AURKA,FLT4,KIF5B,CCDC6}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Src family","Tyrosine pr
otein kinase FGFR family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIV RTKs: RET","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rec
eptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src fa
mily","Type V RTKs: FGF (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growt
h factor receptors and second messengers","MAPK family signaling cascades","Signaling by GPCR","RNA Polymerase II Transcription","Signaling by MST1","Axon guidance","Signaling by VEGF","Signaling by K
IT in disease","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","GPCR downstream signalling","Signaling by NTRKs","Signaling by FGFR in disease","Generic Transcription Pathway","Semaphorin inte
ractions","VEGFA-VEGFR2 Pathway","RET signaling","Drug resistance of KIT mutants","Insulin receptor signalling cascade","RAF/MAP kinase cascade","G alpha (q) signalling events","VEGF ligand-receptor i
nteractions","Signaling by NTRK1 (TRKA)","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Dasatinib-resistant
 KIT mutants","IRS-mediated signalling","Gastrin-CREB signalling pathway via PKC and MAPK","VEGF binds to VEGFR leading to receptor dimerization","Signalling to ERKs","FGFR1 mutant receptor activation
","Regulation of TP53 Activity","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade","EGFR Transactivation by Gastrin","Signalling to RAS","Signaling by activated point mutants
 of FGFR1","Regulation of TP53 Activity through Phosphorylation","p38MAPK events"}

> <broad_targets>
{KDR,MET,RET}

> <broad_moa>
{"RET tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{SB20062,Cabozantinib,849217-68-1,849217681,Cometriq,XL184,XL-184,BMS-907351,BMS907351,"XL 184","BMS 907351","Cabozantinib (XL184, BMS-907351)","Cabozantinib (XL184, BMS907351)",UNII-1C39JW444G,UNII1C
39JW444G,CHEBI:72317,"XL-184 free base","XL184 free base",1C39JW444G,MFCD20926324,"Cabometyx (TN)","Cometriq (TN)",Cabo,T2586,T5164,761068,S1119,"Cabozantinib hydrochloride (849217-68-1(free base))",c
abozantinib}

> <pdid>
PD003215

> <targets>
{VEGFR,c-Kit,Tie-2,Axl,FLT3,c-Met,Apoptosis,c-Met/HGFR,TAM Receptor}

> <classes>
{Tyrosine kinase inhibitor,Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25102847}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8092   -4.6676    0.0000 C   0  0
   -3.8322   -5.8081    0.0000 C   0  0
   -4.3352   -7.2212    0.0000 C   0  0
   -5.8105   -7.4922    0.0000 C   0  0
   -6.7828   -6.3499    0.0000 C   0  0
   -6.2798   -4.9368    0.0000 C   0  0
   -7.2518   -3.7943    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22198

> <plate>
PLATE 003

> <well>
F7

> <supplier_cmpd_name>
Ataluren

> <ctcr_id>
2056

> <supplier_cmpd_id>
T1805

> <smiles>
OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F

> <pd_targets>
{RORC,ALD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group F","Nuclear hormone receptor subfamily 1 group F member 3",Enzyme,Oxidored
uctase}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
{DMD}

> <broad_moa>
{"CFTR channel agonist","dystrophin stimulant"}

> <synonyms>
{STL555957,Ataluren,775304-57-9,775304579,PTC124,"3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoic acid","3(5(2fluorophenyl)1,2,4oxadiazol3yl)benzoic acid",PTC-124,"3-(5-(2-Fluorophenyl)-1,2,4-oxadi
azol-3-yl)benzoic acid","3(5(2Fluorophenyl)1,2,4oxadiazol3yl)benzoic acid","PTC124 (Ataluren)","Ataluren (PTC124)","PTC 124",UNII-K16AME9I3V,UNIIK16AME9I3V,K16AME9I3V,"Benzoic a",T1805,S6003}

> <pdid>
PD009339

> <targets>
{CFTR,Others,Autophagy}

> <classes>
{Transmembrane Transporters,Autophagy,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{11219835}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -6.4899   -5.2666    0.0000 C   0  0
   -6.6352   -3.7864    0.0000 C   0  0
   -8.1040   -3.4820    0.0000 C   0  0
   -8.8474   -4.7848    0.0000 S   0  0
   -7.8381   -5.8944    0.0000 C   0  0
   -1.2820   -8.2493    0.0000 S   0  0
   -1.2773   -9.7493    0.0000 O   0  0
    0.0193   -8.9955    0.0000 O   0  0
    0.0156   -7.4953    0.0000 N   0  0
    1.3180   -8.2412    0.0000 C   0  0
    2.7387   -8.1936    0.0000 C   0  0
    1.9905   -9.4936    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 16 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 29  1  0
  9 32  2  0
 32  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22199

> <plate>
PLATE 003

> <well>
F8

> <supplier_cmpd_name>
AGI-6780

> <ctcr_id>
7917

> <supplier_cmpd_id>
T1809

> <smiles>
FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{IDH2}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{GI678,AGI-6780,AGI6780,1432660-47-3,1432660473,"AGI 6780",MLS006011046,CHEMBL3392845,SCHEMBL15702521,AOB2268,C21H18F3N3O3S2,DTXSID50744321,EX-A356,EXA356,QCR-283,QCR283,BDBM339679,HMS3653I21,HMS3744K
17,HMS3865L13,BCP07383,2198AH,FD5013,MFCD26097285,NSC781409,s7241,US10202339,T1809,S7241}

> <pdid>
PD010385

> <targets>
{Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{71299339}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
   10.3481    3.9149    0.0000 C   0  0
    9.6026    2.6133    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    7.3481    3.9045    0.0000 C   0  0
    8.0936    5.2061    0.0000 C   0  0
    9.5936    5.2113    0.0000 C   0  0
    7.3390    6.5025    0.0000 O   0  0
    7.3541    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8570   -1.2946    0.0000 O   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22200

> <plate>
PLATE 003

> <well>
F9

> <supplier_cmpd_name>
KX1-004

> <ctcr_id>
12356

> <supplier_cmpd_id>
T1812

> <smiles>
c1cc(cc(c1)O)CNC(=O)c1cc2c([nH]1)ccc(c2)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X100,KX1-004,KX1004,518058-84-9,518058849,5-Fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide,5FluoroN(3hydroxybenzyl)1Hindole2carboxamide,5-fluoro-N-((3-hydroxyphenyl)methyl)-1H-indole-2-carboxamid
e,5fluoroN((3hydroxyphenyl)methyl)1Hindole2carboxamide,5-fluoro-N-(3-hydroxybenzyl)-1H-indole-2-carboxamide.,5fluoroN(3hydroxybenzyl)1Hindole2carboxamide.,C16H13FN2O2,SCHEMBL2735774,AOB87119,BCP09750,
EX-A2088,EXA2088,3339A,T1812}

> <pdid>
PD055848

> <targets>
{Src-PTK,Src}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{21014417}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.6608    1.8315    0.0000 O   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1250    4.3735    0.0000 O   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -9.1010    3.7329    0.0000 F   0  0
   -7.7943    1.4876    0.0000 F   0  0
   -9.0957    2.2331    0.0000 F   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17  6  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 25 31  1  0
 31 32  2  0
 32 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22201

> <plate>
PLATE 003

> <well>
F10

> <supplier_cmpd_name>
Tiplaxtinin

> <ctcr_id>
11429

> <supplier_cmpd_id>
T2030

> <smiles>
OC(=O)C(=O)c1cn(Cc2ccccc2)c2c1cc(cc2)c1ccc(OC(F)(F)F)cc1

> <pd_targets>
{SERPINE1}

> <pathway_gtopdb>
{"Secreted protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SMAD2/SMAD3:SMAD4 heterotrimer regula
tes transcription"}

> <broad_targets>
{SERPINE1}

> <broad_moa>
{"plasminogen activator inhibitor"}

> <synonyms>
{Tiplaxtinin,393105-53-8,393105538,Tiplasinin,PAI-039,PAI039,"PAI 039",Tiplaxtinin(PAI-039),Tiplaxtinin(PAI039),UNII-L396QIB983,UNIIL396QIB983,PAI-039;Tiplasinin,PAI039;Tiplasinin,CHEMBL325441,L396QIB
983,"2-(1-benzyl-5-(4-(trifluoromethoxy)phenyl)indol-3-yl)-2-oxoacetic acid","2(1benzyl5(4(trifluoromethoxy)phenyl)indol3yl)2oxoacetic acid",2-(1-benzyl-5-(4-(trifluoromethoxy)p,2(1benzyl5(4(trifluoro
methoxy)p,T2030}

> <pdid>
PD012610

> <targets>
{PAI-1}

> <classes>
{Metabolism}

> <pubchem_cids>
{6450819}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1887   -6.0105    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
    2.5925    6.0081    0.0000 N   0  0
    2.5879    7.5089    0.0000 C   0  0
    3.8831    8.2656    0.0000 C   0  0
    3.8756    9.7655    0.0000 C   0  0
    2.5727   10.5090    0.0000 C   0  0
    1.2775    9.7524    0.0000 C   0  0
    1.2851    8.2524    0.0000 C   0  0
    2.5621   12.0098    0.0000 O   0  0
    1.2575   12.7517    0.0000 C   0  0
    1.2468   14.2517    0.0000 F   0  0
   -0.0364   11.9929    0.0000 F   0  0
   -0.0467   13.4927    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22202

> <plate>
PLATE 003

> <well>
F11

> <supplier_cmpd_name>
GNF-5

> <ctcr_id>
11899

> <supplier_cmpd_id>
T1803

> <smiles>
c1cc(cc(c1)C(=O)NCCO)c1cc(ncn1)Nc1ccc(cc1)OC(F)(F)F

> <pd_targets>
{ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{NF,GNF-5,GNF5,778277-15-9,778277159,"GNF 5",UNII-3ZUA56XMQQ,UNII3ZUA56XMQQ,3ZUA56XMQQ,CHEMBL1257423,MLS003230941,SCHEMBL924071,GTPL8065,AMMD00043,AOB6612,EX-A312,EXA312,HMS3653H13,HMS3744C21,BCP08970
,2436AH,ABP001115,BDBM50328152,MFCD16877246,s7526,ZINC64539753,AKOS022179178,AM85912,T1803}

> <pdid>
PD003245

> <targets>
{Bcr-Abl,SARS-CoV}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Anti-infection,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44129660}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 N   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 C   0  0
    0.0080   -6.0003    0.0000 C   0  0
    1.3071   -9.7511    0.0000 C   0  0
    2.6050  -10.5032    0.0000 C   0  0
    2.6026  -12.0032    0.0000 C   0  0
    1.3024  -12.7512    0.0000 C   0  0
    0.0046  -11.9991    0.0000 C   0  0
    0.0069  -10.4991    0.0000 C   0  0
    3.9005  -12.7552    0.0000 F   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 18 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22203

> <plate>
PLATE 003

> <well>
G2

> <supplier_cmpd_name>
HPGDS-inhibitor-1

> <ctcr_id>
12865

> <supplier_cmpd_id>
T1804

> <smiles>
C1CN(CCC1NC(=O)c1cnc(cc1)c1cc(ccc1)F)CC(F)(F)F

> <pd_targets>
{HPGDS}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Eicosanoid turnover","Prostaglandin synthases"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Fatty acid metabolism","Arachidonic acid metabolism","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{PGDSINHIBITOR,1033836-12-2,1033836122,"HPGDS inhibitor 1",HPGDS-inhibitor-1,HPGDSinhibitor1,"6-(3-fluorophenyl)-N-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)nicotinamide","6(3fluorophenyl)N(1(2,2,2trifl
uoroethyl)piperidin4yl)nicotinamide",MDK36122,CHEMBL1233897,"HPGDS Inhibitor I",SCHEMBL2070457,C19H19F4N3O,AOB6613,EX-A349,EXA349,HMS3740M17,BCP27743,3355,T1804}

> <pdid>
PD012946

> <targets>
{hPGDS}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{24991044}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7927    6.0049    0.0000 C   0  0
    9.0914    5.2527    0.0000 N   0  0
   10.3927    6.0005    0.0000 C   0  0
   10.3952    7.5005    0.0000 O   0  0
   11.6914    5.2482    0.0000 C   0  0
   12.9927    5.9960    0.0000 C   0  0
   14.2914    5.2438    0.0000 C   0  0
   15.5930    5.9893    0.0000 C   0  0
   16.8895    5.2348    0.0000 N   0  0
   16.8843    3.7348    0.0000 C   0  0
   15.5827    2.9893    0.0000 C   0  0
   14.2863    3.7437    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 10 23  1  0
 23 24  2  0
 24  7  1  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22204

> <plate>
PLATE 003

> <well>
G3

> <supplier_cmpd_name>
Chidamide

> <ctcr_id>
11196

> <supplier_cmpd_id>
T2025

> <smiles>
Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)cc(F)cc1

> <pd_targets>
{KCNH2,HDAC1,HDAC6,HDAC2,HDAC10,HDAC11,HDAC3,HDAC4,HDAC5,HDAC7,HDAC8,HDAC9,NCOR1,NCOR2,NAMPT}

> <pathway_gtopdb>
{"Ion channel","Epigenetic regulator","Voltage-gated ion channel",Eraser,"Potassium channels","Histone deacetylase","Voltage-gated potassium channel","HDAC class I","HDAC class IIb",Enzyme,"HDAC class
 IV"}

> <pathway_chembl>
{"Ion channels",Enzymes,"Voltage-gated ion channels","Chromatin modifying enzymes","Potassium channels","3.5.1.- Histone deacetylases (HDACs)","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Muscle contraction",Disease,"Gene expression (Transcription)","Cardiac conduction","Disorders of Developmental Biology","RNA Polymerase II Transcription","Diseases of signal transduction by growth f
actor receptors and second messengers","Phase 3 - rapid repolarisation","Disorders of Nervous System Development","Generic Transcription Pathway","Signaling by NOTCH1 in Cancer","Pervasive development
al disorders","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Loss of function of MECP2 in Rett syndrome","RUNX2 regu
lates bone development","Regulation of TP53 Activity","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Loss of MECP2 binding ability to 5mC-DNA","RUNX2 regulates osteoblast differentiation",
"Regulation of TP53 Activity through Acetylation","Loss of MECP2 binding ability to the NCoR/SMRT complex","Cell Cycle",Metabolism,Mitotic,"Metabolism of vitamins and cofactors","M Phase","Metabolism 
of water-soluble vitamins and cofactors","Mitotic Metaphase and Anaphase","Nicotinate metabolism","Mitotic Anaphase","Nicotinamide salvaging","Separation of Sister Chromatids"}

> <broad_targets>
{}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{Chidamide,743420-02-2,743420022,HDAC-IN-7,HDACIN7,1883690-47-8,1883690478,CHEMBL4087968,UNII-462284YV3M,UNII462284YV3M,462284YV3M,Tucidinostat(Chidamide),"Tucidinostat (Chidamide)",SCHEMBL8057949,AOB
6858,EX-A2209,EXA2209,"Chidamide; CS055; HBI-8000","Chidamide; CS055; HBI8000",1671AH,BDBM50242817,HBI-8000;CS-055,HBI8000;CS055,MFCD1838212,T2025}

> <pdid>
PD021168

> <targets>
{HDAC1,HDAC2,HDAC3,HDAC8}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{9800555}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 N   0  0
  -11.6971    0.7094    0.0000 C   0  0
  -13.0013    1.4503    0.0000 C   0  0
  -14.2951    0.6913    0.0000 C   0  0
  -14.2848   -0.8086    0.0000 C   0  0
  -15.5786   -1.5676    0.0000 C   0  0
  -12.9806   -1.5496    0.0000 N   0  0
  -11.6867   -0.7907    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
 16 28  2  0
 28 12  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22205

> <plate>
PLATE 003

> <well>
G4

> <supplier_cmpd_name>
Omecamtiv mecarbil

> <ctcr_id>
3504

> <supplier_cmpd_id>
T2006

> <smiles>
COC(=O)N1CCN(CC1)Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F

> <pd_targets>
{MYH6,MYH7,MYH7B,MYL2,MYL3,MYL4,MYL7}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{MYBPC3}

> <broad_moa>
{"cardiac myosin activator"}

> <synonyms>
{"Omecamtiv mecarbil",873697-71-3,873697713,"Omecamtiv mecarbil (CK-1827452)","Omecamtiv mecarbil (CK1827452)",CK-1827452,CK1827452,"CK 1827452",UNII-2M19539ERK,UNII2M19539ERK,AMG-423,AMG423,CHEMBL180
0955,2M19539ERK,CK-452,CK452,"Omecamtiv mecarbil (USAN:INN)",omecamtiv-mecarbil,omecamtivmecarbil,"omecamtiv mercarbil",MLS006011266,SCHEMB,T2006,S2623}

> <pdid>
PD010915

> <targets>
{ATPase,Myosin}

> <classes>
{Transmembrane Transporters,Cytoskeleton}

> <pubchem_cids>
{11689883}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8964    0.7545    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    5.1996   -1.4928    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 C   0  0
    1.3092    5.2494    0.0000 C   0  0
    0.0127    6.0039    0.0000 F   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 C   0  0
    5.2088    5.9860    0.0000 Br  0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  9  1  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  5  1  0
 24 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22206

> <plate>
PLATE 003

> <well>
G5

> <supplier_cmpd_name>
Ponalrestat

> <ctcr_id>
11729

> <supplier_cmpd_id>
T2013

> <smiles>
OC(=O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12

> <pd_targets>
{LEF,AKR1B1,AKR1A1,KMT2A,MEN1,HSD17B10,CYP1A2}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Protease,Oxidoreductase,Reader,"Cytochrome P450","Metallo protease",Bromodomain,"Cytochrome P450 family 1","Metallo protease MAE clan","Cytochrome P450 family 1A","Metal
lo protease M34 family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases","Cytochrome P450","CYP1 family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Biological oxidations","Metabolism of amino acids and derivatives","Uptake and actions of bacterial toxins","Metabolism of steroids","P
hase II - Conjugation of compounds","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Uptake and function of anthrax toxins","Metabolism of steroid hormones","Glutathi
one conjugation","Cytochrome P450 - arranged by substrate type","Pregnenolone biosynthesis",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
{}

> <broad_moa>
{"aldose reductase inhibitor"}

> <synonyms>
{PONALRESTAT,statil,72702-95-5,72702955,UNII-2CV0A5G64E,UNII2CV0A5G64E,"2-(3-(4-bromo-2-fluorobenzyl)-4-oxo-3,4-dihydrophthalazin-1-yl)acetic acid","2(3(4bromo2fluorobenzyl)4oxo3,4dihydrophthalazin1yl
)acetic acid","ICI 128,436",CHEMBL7679,2CV0A5G64E,"2-(3-((4-bromo-2-fluorophenyl)methyl)-4-oxophthalazin-1-yl)acetic acid","2(3((4bromo2fluorophenyl)methyl)4oxophthalazin1yl)acetic acid",NCGC0002482,T
2013,Ponalrestat}

> <pdid>
PD014114

> <targets>
{"Aldose reductase"}

> <classes>
{Endocrinology/Hormones,Enzyme}

> <pubchem_cids>
{5278}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    5.1894   -6.0108    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 N   0  0
    5.1957   -3.0119    0.0000 C   0  0
    6.4926   -3.7656    0.0000 C   0  0
    2.5949   -3.0050    0.0000 C   0  0
    1.2948   -3.7531    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -1.3034    3.7525    0.0000 F   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5018    3.7420    0.0000 N   0  0
   -7.7993    2.9876    0.0000 C   0  0
   -7.7943    1.4876    0.0000 O   0  0
   -9.1017    3.7333    0.0000 C   0  0
   -9.1042    5.2334    0.0000 C   0  0
  -10.4045    5.9813    0.0000 C   0  0
  -11.7023    5.2292    0.0000 C   0  0
  -11.6999    3.7292    0.0000 C   0  0
  -10.3996    2.9813    0.0000 C   0  0
  -10.3973    1.4805    0.0000 C   0  0
   -9.0982    0.7304    0.0000 C   0  0
   -9.0982   -0.7696    0.0000 N   0  0
  -10.3972   -1.5196    0.0000 C   0  0
  -11.6962   -0.7696    0.0000 C   0  0
  -11.6963    0.7304    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 19 35  1  0
 35 36  2  0
 36 15  1  0
  8 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22207

> <plate>
PLATE 003

> <well>
G6

> <supplier_cmpd_name>
JNJ-31020028

> <ctcr_id>
13054

> <supplier_cmpd_id>
T1997

> <smiles>
CCN(CC)C(=O)C(N1CCN(CC1)c1c(F)cc(NC(=O)c2ccccc2c2cnccc2)cc1)c1ccccc1

> <pd_targets>
{NPY2R,MTTP}

> <pathway_gtopdb>
{"Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neuropeptide Y receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Neuropeptide Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Transport of small molecules","Signaling by GPCR","Plasma lipoprotein assembly",remodeling,"and clearance","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Chylomi
cron assembly","Peptide ligand-binding receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NJ3102002,JNJ-31020028,JNJ31020028,1094873-14-9,1094873149,"JNJ 31020028",CHEMBL1823342,SCHEMBL1173864,EX-A712,EXA712,BCP14600,EX-A3333,EXA3333,"1094873-14-9 (recemate)","1094873149 (recemate)",BDBM5
0352371,MFCD18782744,s6416,AKOS026750301,CS-3499,CS3499,NCGC00390574-01,NCGC0039057401,AK499432,AS-56367,AS56367,HY-14450,HY14450,J-690028,J690028,Q2,T1997}

> <pdid>
PD017095

> <targets>
{Y2 receptor,Neuropeptide Y Receptor}

> <classes>
{Others,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25134625}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   10.2891   -2.6236    0.0000 Cl  0  0
    7.7884    1.5181    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8963   -3.7531    0.0000 O   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1924   -7.5071    0.0000 C   0  0
   -6.4914   -8.2571    0.0000 C   0  0
   -7.7905   -7.5071    0.0000 C   0  0
   -7.7905   -6.0071    0.0000 C   0  0
   -6.4915   -5.2571    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 O   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 26 13  1  0
  7 27  1  0
 27 28  2  0
 28  3  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22208

> <plate>
PLATE 003

> <well>
G7

> <supplier_cmpd_name>
ZM 323881 hydrochloride

> <ctcr_id>
6639

> <supplier_cmpd_id>
T1991

> <smiles>
Cl.Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O

> <pd_targets>
{KDR,MAPT}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,Protease,"Protein Kinase","Cysteine protease","TK protein kinase group","Cysteine protease CA clan","Tyrosine protein kinase VEGFR family","Cysteine protease C
1A family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Neuronal System","Signaling by Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transm
ission","VEGFA-VEGFR2 Pathway","Activation of NMDA receptors and postsynaptic events","VEGFR2 mediated cell proliferation","Post NMDA receptor activation events","Activation of AMPK downstream of NMDA
Rs"}

> <broad_targets>
{KDR}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{193000-39-4,193000394,"193000 39 4","ZM323881 hydrochloride",324077-30-7,324077307,"324077 30 7","ZM323881 (hydrochloride)","ZM 323881 HCl","5-((7-BENZYLOXYQUINAZOLIN-4-YL)AMINO)-4-FLUORO-2-METHYLPHE
NOL HYDROCHLORIDE","5((7BENZYLOXYQUINAZOLIN4YL)AMINO)4FLUORO2METHYLPHENOL HYDROCHLORIDE","5 ((7 BENZYLOXYQUINAZOLIN 4 YL)AMINO) 4 FLUORO 2 METHYLPHENOL HYDROCHLORIDE","ZM323881 HCl","193000-39-4 (HCl)
","193000394 (HCl)","193000 39 4 (HCl)",C22H19Cl,T1991,2475,S2896,"ZM 323881 hydrochloride"}

> <pdid>
PD070764

> <targets>
{VEGFR}

> <classes>
{Protein Tyrosine Kinase,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{22624897}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   11.8498    3.9328    0.0000 C   0  0
   10.3498    3.9230    0.0000 C   0  0
    9.5901    5.2174    0.0000 C   0  0
   10.3335    6.5202    0.0000 C   0  0
    9.5769    7.8154    0.0000 N   0  0
    8.0769    7.8078    0.0000 C   0  0
    7.3335    6.5050    0.0000 N   0  0
    8.0900    5.2096    0.0000 C   0  0
    7.3442    3.9074    0.0000 N   0  0
    8.0987    2.6109    0.0000 C   0  0
    7.3533    1.3093    0.0000 C   0  0
    5.8532    1.3040    0.0000 N   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    5.0987    2.6005    0.0000 C   0  0
    5.8442    3.9021    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 12 27  1  0
 27 28  1  0
 28  9  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22209

> <plate>
PLATE 003

> <well>
G8

> <supplier_cmpd_name>
PF-4708671

> <ctcr_id>
11434

> <supplier_cmpd_id>
T2002

> <smiles>
CCc1cncnc1N1CCN(Cc2nc3c([nH]2)cc(cc3)C(F)(F)F)CC1

> <pd_targets>
{RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","p70 subfamily"}

> <pathway_reactome>
{"Signal Transduction","MTOR signalling","mTORC1-mediated signalling"}

> <broad_targets>
{RPS6KB1}

> <broad_moa>
{"ribosomal protein inhibitor"}

> <synonyms>
{F470867,PF-4708671,PF4708671,1255517-76-0,1255517760,"PF 4708671",PF-04708671,PF04708671,MFCD18086922,C19H21F3N6,5FI,MLS006011193,GTPL8036,CHEMBL2134202,SCHEMBL17714406,AOB5417,DTXSID10680074,EX-A248
,EXA248,SYN1177,HMS3263P20,HMS3651E14,HMS3673K17,BCP07961,Tox21_501279,Tox21501279,Tox21-501279,"Tox21 501279",2644AH,s216,T2002}

> <pdid>
PD003285

> <targets>
{"p70 S6K"}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{51371303}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 43  0  0  0  0            999 V2000
    5.6344   -6.9282    0.0000 O   0  0
    5.3497   -5.4554    0.0000 C   0  0
    6.3738   -4.3594    0.0000 N   0  0
    5.6479   -3.0468    0.0000 C   0  0
    6.2748   -1.6841    0.0000 O   0  0
    4.1959   -3.3461    0.0000 C   0  0
    3.9908   -4.8201    0.0000 C   0  0
    2.6721   -5.5365    0.0000 C   0  0
    1.3985   -4.7665    0.0000 C   0  0
    0.2789   -5.7646    0.0000 N   0  0
    0.8821   -7.1371    0.0000 C   0  0
    0.2652   -8.5044    0.0000 C   0  0
    1.1409   -9.7223    0.0000 C   0  0
    2.6334   -9.5729    0.0000 C   0  0
    3.2503   -8.2056    0.0000 C   0  0
    2.3746   -6.9877    0.0000 N   0  0
    3.0226   -2.4104    0.0000 C   0  0
    3.0899   -0.9120    0.0000 C   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4476   -2.9002    0.0000 C   0  0
   -0.6591   -4.1763    0.0000 C   0  0
    0.8402   -4.1314    0.0000 C   0  0
    1.5767   -2.8095    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -2.3073    3.4959    0.0000 O   0  0
   -3.9246    1.4620    0.0000 N   0  0
   -5.1006    2.3932    0.0000 C   0  0
   -6.4951    1.8403    0.0000 C   0  0
   -6.7135    0.3563    0.0000 C   0  0
   -5.5375   -0.5749    0.0000 C   0  0
   -4.1431   -0.0220    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 16 11  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 17  1  0
 28 29  2  0
 29 19  1  0
 29 24  1  0
 22 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22210

> <plate>
PLATE 003

> <well>
G9

> <supplier_cmpd_name>
LY2090314

> <ctcr_id>
906

> <supplier_cmpd_id>
T1755

> <smiles>
O=C1NC(=O)C(=C1c2cnc3ccccn23)c4cn5CCN(Cc6cccc4c56)C(=O)N7CCCCC7

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CHEMBL362588,603281-60-3,603281603,SCHEMBL19075511,DTXSID20461492,BDBM50150702,S7063,LY2090314}

> <pdid>

> <targets>
{GSK-3}

> <classes>
{}

> <pubchem_cids>
{11294864}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 N   0  0
   -1.8609   -9.7860    0.0000 N   0  0
   -0.9777  -10.9963    0.0000 C   0  0
    0.5147  -10.8373    0.0000 C   0  0
    1.3993  -12.0496    0.0000 C   0  0
    2.8917  -11.8906    0.0000 C   0  0
    3.7777  -13.1010    0.0000 C   0  0
    5.2689  -12.9391    0.0000 C   0  0
    5.8743  -11.5666    0.0000 C   0  0
    4.9884  -10.3562    0.0000 C   0  0
    3.4972  -10.5181    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 17 27  1  0
 27 14  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22211

> <plate>
PLATE 003

> <well>
G10

> <supplier_cmpd_name>
RGFP 966

> <ctcr_id>
7889

> <supplier_cmpd_id>
T1762

> <smiles>
Nc1cc(F)ccc1NC(=O)\C=C\c2cnn(C\C=C\c3ccccc3)c2

> <pd_targets>
{HDAC3,HDAC2,NCOR2,HDAC1}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)","Disorders of Developmental Biology","RNA Polymerase II Transcription","Disorders of Nervous System Development","Generic Transcription Pathway","Pervasive d
evelopmental disorders","Transcriptional Regulation by TP53","Loss of function of MECP2 in Rett syndrome","Regulation of TP53 Activity","Loss of MECP2 binding ability to the NCoR/SMRT complex","Regula
tion of TP53 Activity through Acetylation","Loss of MECP2 binding ability to 5mC-DNA"}

> <broad_targets>
{HDAC3}

> <broad_moa>
{"HDAC inhibitor"}

> <synonyms>
{RGFP966,1357389-11-7,1357389117,"RGFP 966",RGFP-966,(E)-N-(2-amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,(E)N(2amino4fluorophenyl)3(1cinnamyl1Hpyrazol4yl)acrylamide,1396841-57-8,13
96841578,CHEMBL4078477,C21H19FN4O,"RGFP966 Racemate",GTPL7500,SCHEMBL12497867,SCHEMBL12497871,EX-A229,EXA229,CHEBI:131163,AMY10860,BCP081,S7229}

> <pdid>
PD010387

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{56650312}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 N   0  0
   -7.8464   -3.1403    0.0000 N   0  0
   -8.8465   -4.2582    0.0000 C   0  0
   -8.0924   -5.5548    0.0000 C   0  0
   -6.6262   -5.2383    0.0000 C   0  0
   -3.9015    0.7475    0.0000 F   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3032    3.7490    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1020    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  1  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  9 19  1  0
  4 20  1  0
 20 21  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
 23 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22212

> <plate>
PLATE 003

> <well>
G11

> <supplier_cmpd_name>
TAK-063

> <ctcr_id>
11731

> <supplier_cmpd_id>
T1745

> <smiles>
c1(c(=O)c(cn(n1)c1c(cc(cc1)n1nccc1)F)OC)c1n(ncc1)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{PDE10A}

> <broad_moa>
{"phosphodiesterase inhibitor"}

> <synonyms>
{AK06,TAK-063,TAK063,Balipodect,1238697-26-1,1238697261,"TAK 063",UNII-6650W303H0,UNII6650W303H0,6650W303H0,3wym,"Balipodect (INN)","Balipodect (USAN)","Balipodect (WHO-DD)","Balipodect (WHODD)","Bali
podect (USAN/INN)","Balipodect (USAN:INN)",SCHEMBL518714,CHEMBL3989972,EX-A568,EXA568,HMS3886P10,BCP14040,MFCD2838,T1745}

> <pdid>
PD016485

> <targets>
{PDE10A}

> <classes>
{Metabolism}

> <pubchem_cids>
{46848915}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   15.6663    3.9125    0.0000 C   0  0
   15.3585    2.4444    0.0000 N   0  0
   16.3586    1.3265    0.0000 C   0  0
   15.6045    0.0299    0.0000 C   0  0
   14.1383    0.3464    0.0000 N   0  0
   14.0051    1.8277    0.0000 C   0  0
   12.7066    2.5801    0.0000 C   0  0
   12.7090    4.0801    0.0000 C   0  0
   11.4111    4.8322    0.0000 C   0  0
   10.1108    4.0843    0.0000 N   0  0
   10.1085    2.5842    0.0000 C   0  0
   11.4064    1.8322    0.0000 C   0  0
    8.8111    4.8347    0.0000 C   0  0
    8.8111    6.3347    0.0000 N   0  0
    7.5120    7.0847    0.0000 C   0  0
    6.2130    6.3347    0.0000 N   0  0
    6.2130    4.8347    0.0000 C   0  0
    7.5121    4.0847    0.0000 C   0  0
    7.2006    2.6182    0.0000 C   0  0
    5.7088    2.4614    0.0000 N   0  0
    5.0987    3.8317    0.0000 N   0  0
   16.2106   -1.3431    0.0000 C   0  0
   17.6807   -1.6146    0.0000 C   0  0
   18.1815   -3.0285    0.0000 C   0  0
   17.2074   -4.1692    0.0000 C   0  0
   15.7325   -3.8959    0.0000 C   0  0
   15.2317   -2.4819    0.0000 C   0  0
   17.7082   -5.5831    0.0000 F   0  0
   19.6572   -3.3019    0.0000 C   0  0
   20.6321   -2.1619    0.0000 F   0  0
   20.1576   -4.7160    0.0000 F   0  0
   21.1320   -3.5759    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 28  1  0
 15 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 35 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22213

> <plate>
PLATE 003

> <well>
H2

> <supplier_cmpd_name>
LY2584702 tosylate

> <ctcr_id>
12793

> <supplier_cmpd_id>
T1746

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.Cn1cc(nc1C1CCN(CC1)c1ncnc2c1cn[nH]2)c1cc(c(cc1)F)C(F)(F)F

> <pd_targets>
{RPS6KB1,RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA4,RPS6KA5,RPS6KA6,RPS6KB2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase p70 subfamily","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","p70 subfamily"}

> <pathway_reactome>
{"Signal Transduction","MTOR signalling","mTORC1-mediated signalling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1082949-68-5,1082949685,"LY2584702 tosylate","LY-2584702 tosylate salt","LY2584702 tosylate salt","LY-2584702 (tosylate salt)","LY2584702 (tosylate salt)","1082949-68-5 (tosylate)","1082949685 (tosyl
ate)",LYS6K2,LY2584702.TsOH,"LY 2584702 tosylate","LY-2584702 Tosylate","LY2584702 Tosylate","LY-2584702 free base","LY2584702 free base",SCH,T1746}

> <pdid>
PD038909

> <targets>
{"S6 Kinase","p70 S6K","Ribosomal S6 Kinase (RSK)"}

> <classes>
{PI3K/Akt/mTOR signaling,MAPK/ERK Pathway}

> <pubchem_cids>
{46205871}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4930   -3.7570    0.0000 C   0  0
   -7.8464   -3.1403    0.0000 N   0  0
   -8.8465   -4.2582    0.0000 N   0  0
   -8.0924   -5.5548    0.0000 N   0  0
   -6.6262   -5.2383    0.0000 N   0  0
   -8.6982   -6.9271    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    2.7343    2.9815    0.0000 C   0  0
    4.2010    3.2957    0.0000 C   0  0  1  0  0  0
    4.9530    1.9978    0.0000 O   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.2566   -0.5870    0.0000 O   0  0
    4.8053    4.6666    0.0000 C   0  0
    3.9200    5.8775    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 17 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 22 26  1  6
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22214

> <plate>
PLATE 003

> <well>
H3

> <supplier_cmpd_name>
Torezolid

> <ctcr_id>
11197

> <supplier_cmpd_id>
T1747

> <smiles>
c1c(ccc(c1F)c1ccc(nc1)c1nnn(n1)C)N1C[C@@H](OC1=O)CO

> <pd_targets>
{MAOA,MAOB}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB"}

> <broad_targets>
{}

> <broad_moa>
{"bacterial 50S ribosomal subunit inhibitor"}

> <synonyms>
{Tedizolid,Torezolid,856866-72-3,856866723,TR-700,TR700,Sivextro,DA-7157,DA7157,"Da 7157",UNII-97HLQ82NGL,UNII97HLQ82NGL,"TR 700",CHEBI:82717,97HLQ82NGL,"Tedizolid (USAN:INN)","previously torezolid","
torezolid; Sivextro","Tedizolid (USAN/INN)",SCHEMBL440398,CHEMBL1257051,GTPL10865,DT,T1747}

> <pdid>
PD012720

> <targets>
{MAO-A,MAO-B}

> <classes>
{Metabolism}

> <pubchem_cids>
{11234049}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7905   -6.0071    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  2 18  1  0
  1 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22215

> <plate>
PLATE 003

> <well>
H4

> <supplier_cmpd_name>
Eliprodil

> <ctcr_id>
12718

> <supplier_cmpd_id>
T1751

> <smiles>
c1(C(CN2CCC(CC2)Cc2ccc(cc2)F)O)ccc(cc1)Cl

> <pd_targets>
{TSHR,GMNN,ADRA1A,ADRA1B,ADRA1D,NFKB1,CYP3A4,GRIN2C,ALOX15,NPSR1,CHRM1,THPO,TP53,IMPA1,BLM,FTL,GRIN2B,GRIN1,GRIN2A,MTOR}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Ion channel","Other cytosolic protein",Enzyme,"Transcription factor","Family A G protein-coupled receptor","Ligand-gated ion channel","Cytochrome P450",Oxi
doreductase,Hydrolase,Kinase,"Peptide receptor (family A GPCR)","Small molecule receptor (family A GPCR)","Ionotropic glutamate receptor","Cytochrome P450 family 3","Protein Kinase","Glycohormone rece
ptor","Monoamine receptor","NMDA receptor","Cytochrome P450 family 3A","Short peptide receptor (family A GPCR)","Atypical protein kinase group","Adrenergic receptor","Cytochrome P450 3A4","Neuropeptid
e receptor","Acetylcholine receptor","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","G protein-coupled receptors","Cytochrome P450","Ligand-gated ion channels","Eicosanoid turnover","Inositol phosphate turnover","Kinases (EC 2.7.x.x)","Glycoprotein h
ormone receptors","CYP3 family","Ionotropic glutamate receptors",Lipoxygenases,"Neuropeptide S receptor","Acetylcholine receptors (muscarinic)","Inositol monophosphatase",Atypical,"Phosphatidyl inosit
ol 3' kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{Disease,"Cell Cycle","Immune System",Metabolism,"Neuronal System","Signal Transduction",Hemostasis,"DNA Repair","Vesicle-mediated transport","Gene expression (Transcription)","Infectious disease",Mit
otic,"Cytokine Signaling in Immune system","Metabolism of lipids","Transmission across Chemical Synapses","Signaling by GPCR","Platelet activation","signaling and aggregation","Cell Cycle Checkpoints"
,"Inositol phosphate metabolism","DNA Double-Strand Break Repair","Membrane Trafficking","RNA Polymerase II Transcription","Leishmania infection","Mitotic G1 phase and G1/S transition","Signaling by I
nterleukins","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","GPCR ligand binding","Platelet Aggregation (Plug Formation)"
,"G1/S DNA Damage Checkpoints","Synthesis of IP2",IP,"and Ins in the cytosol","Homology Directed Repair","trans-Golgi Network Vesicle Budding","Generic Transcription Pathway","Leishmania parasite grow
th and survival","G1/S Transition","Interleukin-1 family signaling","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Class 
A/1 (Rhodopsin-like receptors)","p53-Dependent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Golgi Associated Vesicle Biogenesis","Transcri
ptional Regulation by TP53","Anti-inflammatory response favouring Leishmania parasite infection","Activation of the pre-replicative complex","Interleukin-1 signaling","Biosynthesis of maresins","Post 
NMDA receptor activation events","Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","Regulation of TP53 
Activity","ADORA2B mediated anti-inflammatory cytokines production","MAP3K8 (TPL2)-dependent MAPK1/3 activation","Biosynthesis of maresin-like SPMs","Long-term potentiation","Biosynthesis of DPAn-3-de
rived protectins and resolvins","Muscarinic acetylcholine receptors","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","CREB1 phosphorylation through NMDA receptor-mediated activatio
n of RAS signaling","Regulation of TP53 Expression and Degradation","Autodegradation of the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange","Ras activation 
upon Ca2+ influx through NMDA receptor","Regulation of TP53 Degradation"}

> <broad_targets>
{GRIN1,GRIN2B}

> <broad_moa>
{"glutamate receptor antagonist"}

> <synonyms>
{Eliprodil,119431-25-3,119431253,SL-820715,SL820715,CHEMBL28564,"SL 820715",alpha-(4-Chlorophenyl)-4-((4-fluorophenyl)methyl)-1-piperidineethanol,alpha(4Chlorophenyl)4((4fluorophenyl)methyl)1piperidin
eethanol,MFCD00866651,NCGC00092329-02,NCGC0009232902,DSSTox_CID_25744,DSSToxCID25744,DSSTox-CID-25744,"DSSTox CID 25744",DSSTox_RID_81089,DSSToxRID81089,DSSTox-RID-81089,"DSSTox RID 81089",DSSTox_GSID
_45744,DSSToxGSID45744,DSSTox-GSID-45744,"DSSTox GSID 45744","Eliprodil (INN)",1-(4-Chlorophenyl)-2,1(4Chlorophenyl)2,T1751}

> <pdid>
PD002738

> <targets>
{NR2B-NMDA,iGluR}

> <classes>
{Neuroscience,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{60703}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    6.4811    3.7652    0.0000 F   0  0
    5.1851    3.0099    0.0000 C   0  0
    3.8833    3.7550    0.0000 F   0  0
    5.1792    4.5099    0.0000 F   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 11  1  0
 21 16  1  0
  9 22  2  0
 22  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22216

> <plate>
PLATE 003

> <well>
H5

> <supplier_cmpd_name>
NS6180

> <ctcr_id>
12247

> <supplier_cmpd_id>
T1752

> <smiles>
FC(F)(F)c1cccc(CN2C(=O)CSc3ccccc23)c1

> <pd_targets>
{KCNN4}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Calcium-activated potassium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Potassium channels","Calcium- and sodium-activated potassium channels"}

> <pathway_reactome>
{"Neuronal System","Potassium Channels","Ca2+ activated K+ channels"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ns6180,353262-04-1,353262041,NS-6180,NS6180,"4-(3-(trifluoromethyl)benzyl)-2H-benzo(b)(1,4)thiazin-3(4H)-one","4(3(trifluoromethyl)benzyl)2Hbenzo(b)(1,4)thiazin3(4H)one","NS 6180","4-((3-(trifluorome
thyl)phenyl)methyl)-1,4-benzothiazin-3-one","4((3(trifluoromethyl)phenyl)methyl)1,4benzothiazin3one","4-((3-(Trifluoromethyl)phenyl)methyl)-2H-1,4-benzothiazin-3(4H)-one","4((3(Trifluoromethyl)phenyl)
methyl)2H1,4benzothiazin3(4H)one",AI-204/31722,AI204/31722,T1752}

> <pdid>
PD012542

> <targets>
{"KCa3.1 channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{11837221}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 N   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -5.1930    3.0046    0.0000 C   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0875    3.7680    0.0000 Cl  0  0
   -7.7962    1.5135    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -6.5050   -0.7409    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  9 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22217

> <plate>
PLATE 003

> <well>
H6

> <supplier_cmpd_name>
ZM 306416

> <ctcr_id>
2028

> <supplier_cmpd_id>
T1754

> <smiles>
COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OC

> <pd_targets>
{FLT1,EPHB2,KDR,FGFR1,FLT4,EGFR,SRC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Eph family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase EGF
R family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type XIII RTKs: 
Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Non-receptor tyrosine kinases (nRTKs)","Src family"
}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,"Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by growth factor receptors and second mess
engers","Signaling by GPCR","Signaling by VEGF","Axon guidance","Signaling by FGFR in disease","GPCR downstream signalling","VEGF ligand-receptor interactions","EPH-Ephrin signaling","VEGFA-VEGFR2 Pat
hway","Signaling by FGFR1 in disease","G alpha (q) signalling events","VEGF binds to VEGFR leading to receptor dimerization","EPHB-mediated forward signaling","VEGFR2 mediated cell proliferation","FGF
R1 mutant receptor activation","Gastrin-CREB signalling pathway via PKC and MAPK","Signaling by activated point mutants of FGFR1","EGFR Transactivation by Gastrin","Signaling by NTRKs","Signaling by N
TRK1 (TRKA)","Signalling to ERKs","Signalling to RAS","p38MAPK events"}

> <broad_targets>
{EGFR,FLT1,FLT4,KDR}

> <broad_moa>
{"Abl kinase inhibitor","SRC inhibitor","VEGFR inhibitor"}

> <synonyms>
{"N-(2,4-dichlorophenyl)-6,7-dimethoxyquinazolin-4-amine","N(2,4dichlorophenyl)6,7dimethoxyquinazolin4amine",331662-51-2,331662512,"Ste11 MAPKKK Activation Inhibitor","quinazoline deriv. 3a",Bionet1_0
03518,Bionet1003518,Bionet1-003518,"Bionet1 003518",Oprea1_210976,Oprea1210976,Oprea1-210976,"Oprea1 210976",BDBM4493,CHEMBL128356,"N-(2,4-dichlorophenyl)-6,7-dimethoxy-4-quinazolinamine","N(2,4dichlo
rophenyl)6,7dimethoxy4quinazolinamine",HMS578L20,T1754,"EMD 570100","ZM 306416",570100}

> <pdid>
PD010526

> <targets>
{VEGFR,"Ste11 MAPKKK Activation Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{1474860}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    1.2993   -3.7504    0.0000 C   0  0
    0.0007   -4.5008    0.0000 C   0  0
   -1.2993   -3.7521    0.0000 N   0  0
   -1.2993   -5.2529    0.0000 C   0  0
    0.0000   -6.0025    0.0000 O   0  0
   -2.5985   -6.0041    0.0000 C   0  0
   -2.7385   -7.4848    0.0000 O   0  0
   -4.2062   -7.7946    0.0000 C   0  0
   -4.8182   -9.1640    0.0000 C   0  0
   -4.9543   -6.4945    0.0000 N   0  0
   -3.9491   -5.3812    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 F   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  2  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 25  1  0
  5 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22218

> <plate>
PLATE 003

> <well>
H7

> <supplier_cmpd_name>
Raltegravir

> <ctcr_id>
2159

> <supplier_cmpd_id>
T2239L

> <smiles>
CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O

> <pd_targets>
{POL,CCR1,GAG-POL,KCNE1,KCNQ1}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Hydrolase,"Family A G protein-coupled receptor",Transferase,"Voltage-gated ion channel","Peptide receptor (family A GPCR)","Potassium channels","Chemokine rec
eptor","Voltage-gated potassium channel","CC chemokine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Chemokine receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","HIV Infection","Class A/1 (Rhodopsin-like receptors)","HIV Life Cycle","Peptide ligand-binding receptors"
,"Early Phase of HIV Life Cycle","Chemokine receptors bind chemokines","Integration of provirus","2-LTR circle formation"}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Raltegravir,518048-05-0,518048050,MK-0518,MK0518,"Raltegravir (MK-0518)","Raltegravir (MK0518)",UNII-22VKV8053U,UNII22VKV8053U,22VKV8053U,"MK 0518","518048-05-0 (free)","518048050 (free)",NCGC0018499
7-01,NCGC0018499701,DSSTox_CID_28586,DSSToxCID28586,DSSTox-CID-28586,"DSSTox CID 28586",DSSTox_RID_82857,DSSToxRID82857,DSSTox-RID-82857,"DSSTox RID 82857",DSSTox_GSID_48660,DSSToxGSID48660,DSSTox-GSI
D-48660,"DSSTox GSID 48660",Isentress(TM),"Raltegravir (INN)",CAS-518048-05-0,CAS518048050,Raltegrav,T2239L,S2005}

> <pdid>
PD009217

> <targets>
{Integrase}

> <classes>
{Microbiology}

> <pubchem_cids>
{54671008}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    5.1663  -10.5034    0.0000 C   0  0
    6.4691   -9.7600    0.0000 C   0  0
    7.7644  -10.5165    0.0000 C   0  0
    9.0672   -9.7731    0.0000 C   0  0
    9.0747   -8.2731    0.0000 C   0  0
   10.3776   -7.5297    0.0000 F   0  0
    7.7795   -7.5165    0.0000 C   0  0
    7.7840   -6.0157    0.0000 N   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 O   0  0
    6.4915   -3.7597    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 N   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.6924   -4.0811    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4767   -8.2600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 18  1  0
 27 22  2  0
  7 28  2  0
 28  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22219

> <plate>
PLATE 003

> <well>
H8

> <supplier_cmpd_name>
Linifanib

> <ctcr_id>
2503

> <supplier_cmpd_id>
T2514

> <smiles>
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1

> <pd_targets>
{TEK,CSNK1G1,MAPK11,FLT1,PDGFRB,CDK19,CDK8,AKT1,FRK,NTRK2,CAMK2B,CDK11B,MUSK,DDR1,SRMS,EPHA6,AURKA,EPHA3,STK10,EPHB6,EPHB2,LATS2,MYLK2,ABL1,STK26,STK33,PLK4,EPHB3,KDR,FLT3,KIT,FLT4,RET,PDGFRA,BLK,MST1
R,TAOK1,HIPK4,MAP2K5,MKNK2,RPS6KA5,RIPK1,GAK,DDR2,CSF1R,EPHB4,MAPK9,MAPK14,MAPK15,FER,PRKG1,RPS6KA4,MAP4K3,MET,CSNK1D,STK3,PRKACA,TIE1,NTRK3,NTRK1,EGFR,CLK1,SRC,SGK3,AURKC,CAMK1,CDK13,LIMK2,HIPK3,LATS
1,STK32B,FGFR1,FGFR2,FGFR3,FGFR4,CDK1,SLK,TNIK,CDK11A,MARK2,LTK,CDK16,AURKB,MAP4K5,MERTK,MINK1,BMPR2,AXL,CDK9,MYO3B,ALK,CDC42BPG,CYP19A1,MKNK1,MAPK10,EPHA2,EPHA5,EPHA7,MAP4K1,STK4,INSR,IRAK4,PLK3,STK3
2A,CSNK2A1,RPS6KB1,TAOK3,LYN,CAMK2D,INSRR,MAPK13,MAP4K2,CDK7,CLK4,EPHB1,BRSK1,SRPK1,MAP3K19,ROCK2,PBK,DYRK3,CSNK1G2,CAMK2G,MAP2K2,PTK2,MAP3K20,SMO,BMPR1B,IRAK1,ROCK1,HIPK2,MELK,MAPK12,FES,P2RY14}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor",Kinase,"Cytochrome P450","Frizzled family G protein-coupled receptor","Family A G protein-coupled receptor","Protein Kinase","Cytochrome P450 family 
19","Smoothened receptor (frizzled family GPCR)","Small molecule receptor (family A GPCR)","TK protein kinase group","CK1 protein kinase group","CMGC protein kinase group","AGC protein kinase group","
CAMK protein kinase group","Other protein kinase group","STE protein kinase group","TKL protein kinase group","Cytochrome P450 family 19A","Nucleotide-like receptor (family A GPCR)","Tyrosine protein 
kinase Tie family","CK1 protein kinase CK1 family","CMGC protein kinase MAPK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","CMGC protein kinase CDK family","AGC
 protein kinase AKT family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Musk family","Tyrosine protein kinase 
DDR family","Tyrosine protein kinase Eph family","Other protein kinase AUR family","STE protein kinase STE20 family","AGC protein kinase NDR family","CAMK protein kinase MLCK family","Tyrosine protein
 kinase Abl family","CAMK protein kinase unique family","Other protein kinase PLK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Met family","CMGC protein kinase DYRK family","S
TE protein kinase STE7 family","CAMK protein kinase MAPKAPK family","AGC protein kinase RSK family","TKL protein kinase RIPK family","Other protein kinase NAK family","Tyrosine protein kinase Fer fami
ly","AGC protein kinase PKG family","AGC protein kinase PKA family","Tyrosine protein kinase EGFR family","CMGC protein kinase CLK family","AGC protein kinase SGK family","CAMK protein kinase CAMK1 fa
mily","TKL protein kinase LISK family","AGC protein kinase YANK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Axl family","TKL protein kin
ase STKR family","AGC protein kinase DMPK family","Cytochrome P450 19A1","Tyrosine protein kinase InsR family","TKL protein kinase IRAK family","Other protein kinase CK2 family","CMGC protein kinase S
RPK family","STE protein kinase STE11 family","Other protein kinase TOPK family","Tyrosine protein kinase Fak family","TKL protein kinase MLK family","Purine receptor","CMGC protein kinase p38 subfami
ly","CMGC protein kinase CDK8 subfamily","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase SLK subfamily","STE protein kinase YSK subfamily","STE protein kinase
 TAO subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase MSK subfamily","CMGC protein kinase JNK subfamily","STE protein kinase KHS subfamily","STE 
protein kinase MST subfamily","TKL protein kinase LIMK subfamily","CMGC protein kinase CDC2 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase TAIR
E subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase NinaC subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase GEK sub
family","AGC protein kinase p70 subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase Dyrk2 subfamily","TKL prot
ein kinase MLK subfamily","CAMK protein kinase MELK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Receptor kinases","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families
","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",CYP11,CYP17,CYP19,"CYP20 and CYP21 
families","Class Frizzled GPCRs","P2Y receptors","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase (CDK) family","Akt (Pro
tein kinase B","PKB) family","CAMK2 family","Other protein kinases","STE20 family","NDR family","Myosin Light Chain Kinase (MLCK) family","CAMK-unique family","Dual-specificity tyrosine-(Y)-phosphoryl
ation regulated kinase (DYRK) family","STE7 family","MAPK-Activated Protein Kinase (MAPKAPK) family","RSK family","TKL: Tyrosine kinase-like","Protein kinase G (PKG) family","Protein kinase A (PKA) fa
mily","CLK family","SGK family","CAMK1 family","YANK family","CAMK-like (CAMKL) family","DMPK family","SRPK family","Receptor tyrosine kinases (RTKs)","p38 subfamily","CDK8 subfamily","Non-receptor ty
rosine kinases (nRTKs)","PITSLRE subfamily","Aurora kinase (Aur) family","SLK subfamily","YSK subfamily","Polo-like kinase (PLK) family","TAO subfamily","HIPK subfamily","MKN subfamily","MSK subfamily
","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","JNK subfamily","Erk7 subfamily","KHS subfamily","MST subfamily","CRK7 subfamily","LIM domain kinase (LISK) 
family","CDK1 subfamily","MSN subfamily","MARK subfamily","TAIRE subfamily","Receptor serine/threonine kinase (RSTK) family","CDK9 subfamily","NinaC subfamily","GEK subfamily","Interleukin-1 receptor-
associated kinase (IRAK) family","Casein kinase 2 (CK2) family","p70 subfamily","CDK7 subfamily","BRSK subfamily","STE20 subfamily","Rho kinase","TOPK family","Dyrk2 subfamily","Mixed Lineage Kinase (
MLK) family","MELK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 rece
ptor family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Type XIII RTKs: Ephrin receptor family","Abl family","
Type XIV RTKs: RET","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Fer family","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Type XIX RTKs: Leukocyte 
tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type II receptor serine/threonine kinases","Type II RTKs: Insulin receptor family","Type V RTKs: 
FGF (fibroblast growth factor) receptor family","Fak family","MLK subfamily","Type I receptor serine/threonine kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Developmental Biology","Programmed Cell 
Death","Vesicle-mediated transport",Hemostasis,"Transport of small molecules","Cellular responses to external stimuli","Organelle biogenesis and maintenance","MAPK family signaling cascades","Innate I
mmune System","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second mess
engers","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"ECM proteoglycans","Non-integrin membrane-ECM interactions","Signaling by Non-Receptor Tyrosine Kinases","Ner
vous system development","Signaling by Hippo","Infectious disease",Apoptosis,"Membrane Trafficking","Platelet homeostasis","Signaling by GPCR","Ion channel transport","Cellular responses to stress","C
ell surface interactions at the vascular wall","Signaling by TGFB family members","Biological oxidations","MTOR signalling","Cilium Assembly","MAPK1/MAPK3 signaling","Toll-like Receptor Cascades","Sig
naling by VEGF","PIP3 activates AKT signaling","Regulation of lipid metabolism by PPARalpha","Signaling by NOTCH1 in Cancer","Generic Transcription Pathway","Signaling by NTRKs","Neurotransmitter rece
ptors and postsynaptic signal transmission","Mitotic G2-G2/M phases","Signaling by PTK6","Axon guidance","Neutrophil degranulation","Leishmania infection","Apoptotic execution phase","Signaling by Ins
ulin receptor","Signaling by KIT in disease","Signaling by PDGFR in disease","Signaling by MST1","M Phase","trans-Golgi Network Vesicle Budding","Signaling by SCF-KIT","Nitric oxide stimulates guanyla
te cyclase","GPCR downstream signalling","Stimuli-sensing channels","Regulation of mitotic cell cycle","Cellular Senescence","Signaling by BMP","HIV Infection","Phase I - Functionalization of compound
s","Signaling by FGFR","Signaling by FGFR in disease","mTORC1-mediated signalling","Sphingolipid metabolism","Cargo trafficking to the periciliary membrane","GPCR ligand binding","RAF/MAP kinase casca
de","Toll Like Receptor 5 (TLR5) Cascade","VEGF ligand-receptor interactions","Negative regulation of the PI3K/AKT network","PPARA activates gene expression","Signaling by NOTCH1 HD+PEST Domain Mutant
s in Cancer","Transcriptional Regulation by TP53","PTEN Regulation","Signaling by NTRK1 (TRKA)","Activation of NMDA receptors and postsynaptic events","G2/M Transition","PTK6 Down-Regulation","EPH-Eph
rin signaling","Parasite infection","Apoptotic cleavage of cellular proteins","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","Drug resistance of KIT mutants","RET signaling","Drug resist
ance of PDGFR mutants","Transcriptional regulation by RUNX1","Mitotic Metaphase and Anaphase","Toll Like Receptor 4 (TLR4) Cascade","Golgi Associated Vesicle Biogenesis","Transcriptional Regulation by
 VENTX","cGMP effects","L1CAM interactions","Semaphorin interactions","Signaling by NTRK3 (TRKC)","G alpha (q) signalling events","APC/C-mediated degradation of cell cycle proteins","Oxidative Stress 
Induced Senescence","HIV Life Cycle","Cytochrome P450 - arranged by substrate type","Signaling by FGFR4","Toll Like Receptor 2 (TLR2) Cascade","Signaling by FGFR1 in disease","Leishmania parasite grow
th and survival","Sphingolipid de novo biosynthesis","Signaling by FGFR3 in disease","BBSome-mediated cargo-targeting to cilium","Class A/1 (Rhodopsin-like receptors)","MyD88 cascade initiated on plas
ma membrane","VEGF binds to VEGFR leading to receptor dimerization",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Regulation of TP53 Activ
ity","Regulation of PTEN stability and activity","Activation of TRKA receptors","Post NMDA receptor activation events","Centrosome maturation","EPHA-mediated growth cone collapse","EPHB-mediated forwa
rd signaling","Leishmania phagocytosis","VEGFR2 mediated cell proliferation","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcripti
on of genes involved in BCR signaling","Mitotic Anaphase","Signalling to ERK5","MyD88-independent TLR4 cascade","Recycling pathway of L1","Sema4D in semaphorin signaling","Activated NTRK3 signals thro
ugh PI3K","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","TP53 Regulates Transcription of DNA Repair Genes","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitoti
c proteins","Late Phase of HIV Life Cycle","Endogenous sterols","Negative regulation of FGFR4 signaling","Toll Like Receptor TLR6:TLR2 Cascade","FGFR1 mutant receptor activation","Anti-inflammatory re
sponse favouring Leishmania parasite infection","Signaling by FGFR3 point mutants in cancer","CRMPs in Sema3A signaling","Nucleotide-like (purinergic) receptors","MAP kinase activation","Regulation of
 TP53 Expression and Degradation","NGF-independant TRKA activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Recruitment of mitotic centrosome proteins and c
omplexes","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Loss of proteins required for interphase microtubule organization from the centrosome","PI3K Cascade","S
eparation of Sister Chromatids","TRIF(TICAM1)-mediated TLR4 signaling","Sema4D mediated inhibition of cell attachment and migration","Prolonged ERK activation events","EGFR Transactivation by Gastrin"
,"Signalling to RAS","Activation of RAC1 downstream of NMDARs","Sema4D induced cell migration and growth-cone collapse","APC/C:Cdc20 mediated degradation of mitotic proteins","Transcription of the HIV
 genome","Spry regulation of FGF signaling","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Signaling by activated point mutants of FGFR1","FCGR3A-mediated IL10 synthesis","FGFR3 mutant recep
tor activation","P2Y receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","Ras activation upon Ca2+ influx through NMDA receptor","Loss of Nlp from mitoti
c centrosomes","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","p38MAPK events","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle chec
kpoint","HIV Transcription Elongation","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","activated TAK1 mediates p38 MAPK activation","Activation of the AP-1 family of transc
ription factors","CREB phosphorylation","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1
 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BT869(LINIFANIB,Linifanib,796967-16-3,796967163,ABT-869,ABT869,"Linifanib (ABT-869)","Linifanib (ABT869)",1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-methylphenyl)urea,1(4(3amino1Hindazol4yl)
phenyl)3(2fluoro5methylphenyl)urea,AL-39324,AL39324,"ABT 869",N-(4-(3-amino-1H-indazol-4-yl)phenyl)-N'-(2-fluoro-5-methylphenyl)urea,N(4(3amino1Hindazol4yl)phenyl)N'(2fluoro5methylphenyl)urea,UNII-CO9
3X137CW,UNIICO93X137CW,R,T2514,S1003,linifanib,ABT-869(Linifanib)}

> <pdid>
PD003290

> <targets>
{FLT-3,PDGFR,VEGFR,FLT3,Apoptosis,Autophagy,c-Fms,c-Kit}

> <classes>
{Apoptosis,Autophagy,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11485656}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    4.0462   -9.4512    0.0000 C   0  0
    5.5130   -9.7654    0.0000 O   0  0
    6.5197   -8.6523    0.0000 C   0  0
    7.9869   -8.9644    0.0000 C   0  0
    8.9907   -7.8498    0.0000 C   0  0
    8.5274   -6.4231    0.0000 C   0  0
    7.0602   -6.1110    0.0000 C   0  0
    6.0564   -7.2256    0.0000 C   0  0
    6.5938   -4.6845    0.0000 N   0  0
    5.1253   -4.3743    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.0972    0.1561    0.0000 C   0  0
    5.7073    1.5264    0.0000 C   0  0
    4.8256    2.7399    0.0000 C   0  0
    3.3338    2.5831    0.0000 C   0  0
    5.4357    4.1102    0.0000 Br  0  0
    5.6608   -1.8315    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 15 21  1  0
 21 22  2  0
 22 13  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 11 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22220

> <plate>
PLATE 003

> <well>
H9

> <supplier_cmpd_name>
P7C3-A20

> <ctcr_id>
13066

> <supplier_cmpd_id>
T2423

> <smiles>
COc1cccc(c1)NCC(Cn1c2c(cc(cc2)Br)c2c1ccc(c2)Br)F

> <pd_targets>
{TSPO}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Mitochondrial-associated proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{7C3A2,P7C3-A20,P7C3A20,1235481-90-9,1235481909,"N-(3-(3,6-dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline","N(3(3,6dibromo9Hcarbazol9yl)2fluoropropyl)3methoxyaniline",CHEMBL2442625,"123548
1-90-9 (free base)","1235481909 (free base)","N-(3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline","N(3(3,6dibromocarbazol9yl)2fluoropropyl)3methoxyaniline",9H-Carbazole-9-propanamine,9HC
arbazole9propanamine,3,6-dibr,6dibr,T2423}

> <pdid>
PD052443

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{46853447}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
   -0.7600   -8.0526    0.0000 C   0  0
    0.7077   -8.3622    0.0000 O   0  0
   -1.7622   -9.1698    0.0000 C   0  0
   -1.2966  -10.5966    0.0000 C   0  0
   -2.2988  -11.7138    0.0000 C   0  0
   -1.8356  -13.1405    0.0000 C   0  0
   -2.8394  -14.2551    0.0000 C   0  0
   -4.3066  -13.9430    0.0000 C   0  0
   -4.7699  -12.5163    0.0000 C   0  0
   -3.7660  -11.4018    0.0000 C   0  0
   -6.2372  -12.2010    0.0000 O   0  0
   -6.6985  -10.7737    0.0000 C   0  0
   -5.3133  -15.0561    0.0000 O   0  0
   -6.7801  -14.7419    0.0000 C   0  0
   -2.3729  -15.6816    0.0000 O   0  0
   -0.9053  -15.9916    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 N   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5524   -4.4208    0.0000 C   0  0
    1.8032   -5.7203    0.0000 F   0  0
    4.0524   -4.4203    0.0000 F   0  0
    3.3030   -5.7195    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
  7 15  1  0
 15 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 28 23  1  0
 21 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22221

> <plate>
PLATE 003

> <well>
H10

> <supplier_cmpd_name>
TG6-10-1

> <ctcr_id>
12050

> <supplier_cmpd_id>
T2428

> <smiles>
C(=O)(/C=C/c1cc(c(c(c1)OC)OC)OC)NCCn1c(cc2ccccc12)C(F)(F)F

> <pd_targets>
{HTR2B,HTR2A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{G610,TG6-10-1,TG6101,1415716-58-3,1415716583,CHEMBL3264204,BCP16857,EX-A2407,EXA2407,BDBM50016950,MFCD29472234,NSC792867,ZINC169347551,CS-4637,CS4637,NSC-792867,NCGC00484068-01,NCGC0048406801,AS-5599
3,AS55993,HY-16978,HY16978,A15968,T2428}

> <pdid>
PD012390

> <targets>
{5-HT2B}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{71499384}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    5.5107   -8.7634    0.0000 C   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.1017   -6.1218    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    3.1332   -7.5416    0.0000 C   0  0
    2.2459   -8.7488    0.0000 C   0  0
    0.7541   -8.5846    0.0000 C   0  0
   -0.1348   -9.7939    0.0000 C   0  0
    0.4681  -11.1674    0.0000 O   0  0
   -1.6267   -9.6297    0.0000 N   0  0
   -2.5151  -10.8383    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
  4 16  1  0
 16 17  2  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22222

> <plate>
PLATE 003

> <well>
H11

> <supplier_cmpd_name>
MC1568

> <ctcr_id>
7138

> <supplier_cmpd_id>
T2023

> <smiles>
Cn1cc(\C=C\C(=O)c2cccc(F)c2)cc1\C=C\C(=O)NO

> <pd_targets>
{HDA106,HD1B}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class I"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{852475-26-4,852475264,HDAC-IN-1,HDACIN1,"MC 1568",1239610-44-6,1239610446,CHEMBL191089,cc-402,cc402,MLS006011094,SCHEMBL14974121,SCHEMBL14974122,CHEBI:95072,GTPL11121,DTXSID40464187,BCPP000170,ABP000
149,BDBM50166164,MFCD16875423,s1484,ZINC13643576,AKOS024457966,BCP9000898,CCG-267627,CCG267627,T2023,S1484,MC1568}

> <pdid>
PD011171

> <targets>
{HDAC}

> <classes>
{}

> <pubchem_cids>
{11381449}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 26 14  1  0
 12 27  2  0
 27  7  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  3  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22223

> <plate>
PLATE 004

> <well>
A2

> <supplier_cmpd_name>
R406 free base

> <ctcr_id>
4240

> <supplier_cmpd_id>
T2467

> <smiles>
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC

> <pd_targets>
{MARK3,PAK1,PDPK1,MAPK8,RAF1,ROS1,MAP2K4,TEC,TTK,PIP4K2B,CAMK1,ACVR1B,EPHA2,EPHA7,DYRK4,SYK,ROCK2,ABL1,EGFR,MUSK,PRKCD,MAPK12,PRKAA1,DDR2,JAK3,KIT,HIPK2,MAP2K2,MET,MYLK4,MAP4K1,CDK2,CSNK2A1,GSK3B,TLK1
,PIP5K1C,INSRR,TNIK,TAOK3,MKNK2,RET,PKNB,MAPK9,NEK11,AURKB,AAK1,FLT3,TYK2,JAK1,SLK,DAPK2,CDKL2,MAP4K3,EPHB1,EPHB6,MAPK14,PIK3CD,SRC,TIE1,DCLK3,STK35,RPS6KA5,DAPK1,PLK1,ROCK1,PTK6,MAP3K2,LIMK1,MAP3K11,
NEK2,STK16,MAPK13,RPS6KA1,DYRK2,PLK3,ALK,LRRK2,WEE2,PRKCG,MAPK1,MAPK3,MAP3K3,PRKACA,MAP2K1,PTK2B,EPHA5,ZAP70,AURKC,NTRK3,TNK2,PIP5K1A,DDR1,COQ8A,CAMK1G,COQ8B,MAP3K19,MARK1,LYN,MAP3K10,GRK1,NEK4,RPS6KB
1,TGFBR2,STK17B,BRAF,EIF2AK2,ULK1,ANKK1,SBK3,BTK,STK32A,ULK3,CAMK1D,RIOK1,NEK9,IGF1R,PIM3,PAK4,ERBB4,ACVR1,BMX,KDR,NEK1,TNNI3K,GSK3A,RIPK4,FGFR1,TSSK1B,MAP3K7,HIPK1,FYN,EPHA6,STK38,SRPK3,NEK6,IRAK4,PR
KG2,PRKAA2,NEK7,MAP3K9,PI4KB,MAP2K3,MAP2K6,WEE1,PTK2,GRK4,NEK5,CLK1,TEK,SBK1,CSNK2A2,IRAK1,STK33,RIOK2,TAOK1,MARK4,TLK2,NUAK2,FGFR3,EIF2AK4,CHEK1,CHUK,DAPK3,FLT1,FRK,PLK4,LATS2,SIK2,EPHA8,FGFR2,PIP4K2
C,MAPK15,CIT,EPHB2,TESK1,RIPK2,OXSR1,FER,YES1,DYRK1A,STK17A,JAK2,ABL2,CSF1R,LCK,ITK,PRKD3,MAP3K4,PDGFRA,LIMK2,HIPK3,NTRK2,NEK3,SRPK1,AURKA,EPHB4,CAMK2A,CAMK2G,LTK,CDK1,STK11,PAK5,PAK3,MAPK10,SIK1,HIPK
4,CAMK2D,HCK,CDK7,ERN1,BMP2K,PAK6,MKNK1,BLK,STK36,CLK4,EPHA1,TBK1,IKBKE,TAOK2,STK3,RIOK3,CLK3,EPHA3,PAK2,PDGFRB,STK10,PKN2,MYLK,MERTK,RPS6KA4,IKBKB,NUAK1,MARK2,GRK7,FLT4,INSR,MST1R,ULK2,RPS6KA3,GAK,PR
KACB,CLK2,CDKL1,NIM1K,MAP2K5,CDK17,AXL,FES,CDK5,PLK2,ERBB2,NTRK1,BMPR1B,IRAK3,TNK1,CSK,MAP4K2,EPHA4,PKN1,FGFR4,TYRO3,STK25,TXK,CDC7,PHKG2,PRKD2,FGR,SRMS,TGFBR1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","TKL protein kinase gro
up","TK protein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase CAMK1 family","STE protein kinase STE20 family","AGC protein kinase PDK1 subfamily","CMG
C protein kinase MAPK family","TKL protein kinase RAF family","Tyrosine protein kinase Sev family","STE protein kinase STE7 family","Tyrosine protein kinase Tec family","Other protein kinase TTK famil
y","TKL protein kinase STKR family","Tyrosine protein kinase Eph family","CMGC protein kinase DYRK family","Tyrosine protein kinase Syk family","AGC protein kinase DMPK family","Tyrosine protein kinas
e Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Musk family","AGC protein kinase PKC family","Tyrosine protein kinase DDR family","Tyrosine protein kinase JakA family","Ty
rosine protein kinase PDGFR family","Tyrosine protein kinase Met family","CAMK protein kinase MLCK family","CMGC protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK f
amily","Other protein kinase TLK family","Tyrosine protein kinase InsR family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Ret family","Other protein kinase NEK family","Other protei
n kinase AUR family","Other protein kinase NAK family","CAMK protein kinase DAPK family","CMGC protein kinase CDKL family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tie family","CA
MK protein kinase DCAMK1 family","Other protein kinase NKF4 family","AGC protein kinase RSK family","Other protein kinase PLK family","STE protein kinase STE11 family","TKL protein kinase LISK family"
,"TKL protein kinase MLK family","TKL protein kinase LRRK family","Other protein kinase WEE family","AGC protein kinase PKA family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk fa
mily","Tyrosine protein kinase Ack family","Atypical protein kinase ABC1 family","AGC protein kinase GRK family","Other protein kinase PEK family","Other protein kinase ULK family","TKL protein kinase
 RIPK family","Other protein kinase NKF1 family","AGC protein kinase YANK family","Atypical protein kinase RIO family","CAMK protein kinase PIM family","Tyrosine protein kinase VEGFR family","Tyrosine
 protein kinase FGFR family","CAMK protein kinase TSSK family","AGC protein kinase NDR family","CMGC protein kinase SRPK family","TKL protein kinase IRAK family","AGC protein kinase PKG family","CMGC 
protein kinase CLK family","CAMK protein kinase unique family","Other protein kinase IKK family","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CAMK protein kinase CAMK2 family
","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Csk family","Other protein kinase CDC7 family","CAMK protein kinase
 PHk family","CAMK protein kinase MARK subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase ROCK subfamily"
,"AGC protein kinase PKC delta subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","CMGC protein
 kinase CDC2 subfamily","STE protein kinase MSN subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MNK subfamily","Other protein kinase Nek11","STE protein kinase SLK subfamily","AGC p
rotein kinase MSK subfamily","STE protein kinase MEKK2","TKL protein kinase LIMK subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase Dyrk2 subfamily",
"Other protein kinase WEE1","AGC protein kinase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase ABC1-A subfamily","AGC protein kinase GRK subfamily","AGC protein kinase p70 su
bfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase PKR","Atypical protein kinase RIO1 subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR1","TKL protein kina
se HH498 subfamily","TKL protein kinase TAK1 subfamily","Tyrosine protein kinase SrcA","Atypical protein kinase RIO2 subfamily","CAMK protein kinase NuaK subfamily","Other protein kinase GCN2 subfamil
y","CAMK protein kinase CHK1 subfamily","CAMK protein kinase QIK subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase TESK subfamily","STE protein kinase FRAY subfamily","CMGC protein ki
nase Dyrk1 subfamily","Other protein kinase Nek1","CAMK protein kinase LKB subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase MST subfamily","Atypical protein kinase RIO3 subfamily","
CAMK protein kinase NIM1 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase CDK5 subfamily","Other protein kinase PLK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containi
ng PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Lipid modifying kinases",Atypical,"CAMK-like (CAMKL) family","STE20 family","PDK1 family","Mitogen-activa
ted protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE7 family","Other protein kinases","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","C
AMK1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","DMPK family","Protein kinase C (PKC) family","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent ki
nase (CDK) family","Glycogen synthase kinase (GSK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","MAPK-Activated Protein Kinase (MAPKAPK) family","Death-associated 
kinase (DAPK) family","Cyclin-dependent kinase-like (CDKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","DCAMKL family","RSK family","STE11 family","Protein kinase A (PKA) family","
ABC1 family","G protein-coupled receptor kinases (GRKs)","YANK family","RIO family","PIM family","Testis specific kinase (TSSK) family","NDR family","SRPK family","Protein kinase G (PKG) family","1-ph
osphatidylinositol 4-kinase family","CLK family","CAMK-unique family","Protein kinase D (PKD) family","CAMK2 family","Protein kinase N (PKN) family","Phosphorylase kinase (PHK) family","MARK subfamily
","PAKA subfamily","JNK subfamily","RAF family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","TTK family","Receptor serine/threonine kinase (RSTK) family","Dyrk1 subfamil
y","Rho kinase","Delta subfamily","p38 subfamily","AMPK subfamily","HIPK subfamily","KHS subfamily","CDK1 subfamily","Casein kinase 2 (CK2) family","GSK subfamily","Tousled-like kinase (TLK) family","
MSN subfamily","TAO subfamily","MKN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","NAK family","SLK subfamily","NKF4 family","MSK subfamily","Po
lo-like kinase (PLK) family","LIM domain kinase (LISK) family","Mixed Lineage Kinase (MLK) family","RSK subfamily","Dyrk2 subfamily","Leucine-rich repeat kinase (LRRK) family","WEE family","Alpha subf
amily","ABC1-B subfamily","STE20 subfamily","Opsin/rhodopsin kinases","p70 subfamily","PEK family","Unc-51-like kinase (ULK) family","Receptor interacting protein kinase (RIPK) family","NKF1 family","
RIO1 subfamily","PAKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","GRK4 subfamily","RIO2 subfamily","NuaK subfamily","CHK1 subfamily","IKK family","QIK subfamily","Erk7 subfami
ly","Other DMPK family kinases","FRAY subfamily","LKB subfamily","CDK7 subfamily","IRE family","Numb-associated kinase (NAK) family","MST subfamily","RIO3 subfamily","NIM1 subfamily","TAIRE subfamily"
,"CDK5 subfamily","YSK subfamily","CDC7 family","Type XVII RTKs: ROS receptors","Tec family","Type I receptor serine/threonine kinases","Type XIII RTKs: Ephrin receptor family","Syk family","Abl famil
y","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3
 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIV RTKs: RET","Src family","Type XII RTKs: TIE family of angiopoietin rec
eptors","LIMK subfamily","MLK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type II receptor 
serine/threonine kinases","Other PEK family kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","HH498 subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor f
amily","TAK1 subfamily","GCN2 subfamily","TESK subfamily","Fer family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Csk family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Gene expression (Transcription)","Immune System","Signal Transduction","Neuronal System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle","Vesicle-mediated transport","Programmed Cell Death",Metabolism,Autophagy,"Metabolism of RNA","Organelle biogenesis and maintenance","DNA Repair","Cell-Cell communication","Circadian Cloc
k","Metabolism of proteins",Hemostasis,"Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","RNA Polymerase II Transcription","Innate Immune 
System","MAPK family signaling cascades","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Signaling by NODAL","Infectious disease","Signaling by GPCR","ECM proteoglycans"
,"Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Cellular responses to stress",Mitotic,"Membrane Trafficking",Apoptosi
s,"Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Metabolism of lipids","MTOR signalling",Macroautophagy,"Signaling by Hedgehog","rRNA processing","Cell Cycle Checkpoints","Cili
um Assembly","DNA Double-Strand Break Repair","Signaling by Hippo","Signaling by Rho GTPases","Cell junction organization","Unfolded Protein Response (UPR)","Cell surface interactions at the vascular 
wall","Signaling by TGFB family members","Metabolism of carbohydrates","Oncogenic MAPK signaling","Axon guidance","Generic Transcription Pathway","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling",
"Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of signaling by NODAL","Leishmania infection","GPCR downstream signalling","DAG and IP3 signal
ing","Signaling by NTRKs","Signaling by KIT in disease","SARS-CoV Infections","Cellular Senescence","M Phase","Clathrin-mediated endocytosis","Signaling by Insulin receptor","Interferon Signaling","Ca
spase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Signaling by PTK6","TCR signaling","Pho
spholipid metabolism","mTORC1-mediated signalling","Signaling by TGF-beta Receptor Complex in Cancer","Influenza Infection","Selective autophagy","Hedgehog 'on' state","rRNA processing in the nucleus 
and cytosol","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by VEGF","Signaling by FGFR in disease","HIV Infection","G2/M Checkpoints","Anchoring of the basal body to t
he plasma membrane","Response of EIF2AK4 (GCN2) to amino acid deficiency","Homology Directed Repair","PIP3 activates AKT signaling","RHO GTPase Effectors","Cell-extracellular matrix interactions","Sig
naling by SCF-KIT","Sphingolipid metabolism","Signaling by PDGFR in disease","IRE1alpha activates chaperones","Signaling by FGFR","Neutrophil degranulation","Signaling by MST1","trans-Golgi Network Ve
sicle Budding","Signaling by BMP","Fc epsilon receptor (FCERI) signaling","Glycogen metabolism","Signaling by RAS mutants","EPH-Ephrin signaling","Transcriptional Regulation by TP53","Toll Like Recept
or 5 (TLR5) Cascade","RAF/MAP kinase cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Semap
horin interactions","Parasite infection","G alpha (q) signalling events","CaM pathway","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Drug resistance of KIT mutants","SARS-CoV-1 Infecti
on","Oxidative Stress Induced Senescence","RET signaling","Mitotic Metaphase and Anaphase","Cargo recognition for clathrin-mediated endocytosis","Insulin receptor signalling cascade","Interferon alpha
/beta signaling","Antiviral mechanism by IFN-stimulated genes","Caspase activation via Dependence Receptors in the absence of ligand","G2/M Transition","G1 Phase","APC/C-mediated degradation of cell c
ycle proteins","PTK6 promotes HIF1A stabilization","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Interleukin-1 family signaling","Generation of second messenger molecules
","Signaling by NTRK3 (TRKC)","PI Metabolism","G alpha (i) signalling events","Loss of Function of SMAD2/3 in Cancer","NS1 Mediated Effects on Host Pathways",Mitophagy,"Major pathway of rRNA processin
g in the nucleolus and cytosol","Mitotic Prophase","IGF1R signaling cascade","Signaling by ROBO receptors","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","Toll Like Receptor 4 (TLR4) Cascade",
"Host Interactions of HIV factors","Toll Like Receptor 2 (TLR2) Cascade","G2/M DNA damage checkpoint","Signaling by FGFR3 in disease","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","VEGF ligand-receptor interactions","PTEN Regulation","Signaling by FGFR2 in disease","RHO GTPases activate CIT","Regulation of cytoskeletal remodeling and cell spreading by IPP complex co
mponents","G0 and Early G1","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","HIV Life Cycle","Signaling by FGFR4","Transcriptional regulati
on by RUNX1","Negative regulation of the PI3K/AKT network","RHO GTPases activate PKNs","RHO GTPases activate PAKs","L1CAM interactions","Golgi Associated Vesicle Biogenesis","FCERI mediated Ca+2 mobil
ization","G1/S Transition","Glycogen breakdown (glycogenolysis)","PTK6 Down-Regulation","Signaling downstream of RAS mutants","EPHB-mediated forward signaling","Regulation of TP53 Activity","MyD88 cas
cade initiated on plasma membrane","Negative regulation of MAPK pathway","Post NMDA receptor activation events","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania pa
rasite infection","Sema4D in semaphorin signaling","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Calmodulin induced events","Signalling to ERKs","Interleukin-15 signali
ng","Dasatinib-resistant KIT mutants","SARS-CoV-1 Genome Replication and Transcription","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Mitotic Anaphase","IRS-mediated signalling"
,"Regulation of IFNA signaling","ISG15 antiviral mechanism","Interleukin receptor SHC signaling","Centrosome maturation","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediate
d degradation of mitotic proteins","Trafficking of AMPA receptors","Interleukin-1 signaling","Interleukin-2 signaling","Activated NTRK3 signals through PI3K","Synthesis of PIPs at the plasma membrane"
,"Visual phototransduction","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","Receptor Mediated Mitophagy","Nuclear Envelope Breakdown","IRS-related events triggered by IGF1R","Ac
tivation of RAC1","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","MyD88-independent TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","Toll Like Re
ceptor TLR6:TLR2 Cascade","RAS processing","Synthesis of PIPs at the Golgi membrane","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Signaling by FGFR3 point mutants in cancer","HDR 
through Homologous Recombination (HRR)","VEGF binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","FGFR2 mutant receptor activation","Role of ABL in ROBO-SLIT 
signaling","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Ephrin signaling","Late Phase of HIV Life Cycle","Negative regulation of FGFR4 signaling","RUNX1 regulates transcription o
f genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling pathway of L1","Signalling to ERK5","CRMPs in Sema3A signaling","Activated PKN1 stimulates transcription 
of AR (androgen receptor) regulated genes KLK2 and KLK3","Downstream signaling of activated FGFR4","Activation of the pre-replicative complex","Regulation of TP53 Expression and Degradation","MAP kina
se activation","Negative feedback regulation of MAPK pathway","Regulation of TP53 Activity through Acetylation","Activation of RAC1 downstream of NMDARs","FCGR3A-mediated IL10 synthesis","Sema4D induc
ed cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK ac
tivation events","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","PI3K Cascade","Loss of proteins required for in
terphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic proteins","Trafficking of GluR2-containing AMPA receptors","The phototransduction cascade","Activati
on of NIMA Kinases NEK9",NEK6,NEK7,"Long-term potentiation","Signaling by activated point mutants of FGFR1","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","MyD88:MAL(TIRAP) casca
de initiated on plasma membrane","FGFR3 mutant receptor activation","Homologous DNA Pairing and Strand Exchange","Activated point mutants of FGFR2","Nef-mediates down modulation of cell surface recept
ors by recruiting them to clathrin adapters","NGF-independant TRKA activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of the HIV genome","Spr
y regulation of FGF signaling","PKA-mediated phosphorylation of CREB","CD163 mediating an anti-inflammatory response","FRS-mediated FGFR4 signaling","Regulation of TP53 Degradation","MAPK targets/ Nuc
lear events mediated by MAP kinases","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","PI5P Regulates TP53 Acetylation","p38MAPK events","Frs2-mediated activation
","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototra
nsduction cascade","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","activated TAK1 mediates p38 MAPK activation","Signaling by activated point mutants of FGFR
3","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA recepto
r","HIV Transcription Elongation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKA activation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","APC-Cdc20 med
iated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{RET,SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{"Tamatinib free base",841290-80-0,841290800,"841290 80 0",R-406,R406,"R 406","R406 (free base)",tamatinib,"R406 free base","R406(free base)",UNII-RC3A285J2G,UNIIRC3A285J2G,"UNII RC3A285J2G",CHEMBL475
251,RC3A285J2G,"841290-80-0 (free base)","841290800 (free base)","841290 80 0 (free base)",C22H23FN6O5,BDBM50249542,3fqs,3piy,Kinome_1211,Kinome1211,Kinome-1211,"Kinome 1211",PubChem22483,QCR-9,QCR9,"
QCR 9",c,T2467,SY-R406,S1533}

> <pdid>
PD003501

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11213558}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 21  0  0  0  0            999 V2000
    7.5906    2.5895    0.0000 C   0  0
    6.0996    2.4249    0.0000 C   0  0
    5.2120    3.6341    0.0000 O   0  0
    5.4979    1.0528    0.0000 C   0  0
    6.2524   -0.2436    0.0000 C   0  0
    5.2526   -1.3618    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    4.0317    0.7359    0.0000 S   0  0
    5.5609   -2.8279    0.0000 N   0  3
    6.9862   -3.2954    0.0000 O   0  0
    4.4437   -3.8288    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
  7 17  1  0
 17  4  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  18   1  20  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22224

> <plate>
PLATE 004

> <well>
A3

> <supplier_cmpd_name>
P22077

> <ctcr_id>
3786

> <supplier_cmpd_id>
T2424

> <smiles>
CC(=O)c1cc(c(Sc2ccc(F)cc2F)s1)[N+](=O)[O-]

> <pd_targets>
{USP7,USP47}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",Deubiquitination,"Transcriptiona
l Regulation by TP53","Ub-specific processing proteases","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{USP7}

> <broad_moa>
{"ubiquitin specific protease inhibitor"}

> <synonyms>
{1247819-59-5,1247819595,P22077,"P 22077","1-(5-(2,4-Difluoro-phenylsulfanyl)-4-nitro-thiophen-2-yl)-ethanone","1(5(2,4Difluorophenylsulfanyl)4nitrothiophen2yl)ethanone",CHEMBL2159498,"1-(5-(2,4-diflu
orophenyl)sulfanyl-4-nitrothiophen-2-yl)ethanone","1(5(2,4difluorophenyl)sulfanyl4nitrothiophen2yl)ethanone","1-(5-((2,4-Difluorophenyl)thio)-4-nitro-2-thienyl)-ethanone","1(5((2,4Difluorophenyl)thio)
4nitro2thienyl)ethanone",1-(5-(2,1(5(2,T2424,S7133}

> <pdid>
PD010606

> <targets>
{DUB}

> <classes>
{Ubiquitin}

> <pubchem_cids>
{46931953}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    7.7999   -3.0121    0.0000 C   0  0
    9.0950   -3.7689    0.0000 N   0  0
    9.0867   -5.2697    0.0000 C   0  0
   10.3832   -6.0242    0.0000 N   0  0
   10.3780   -7.5242    0.0000 C   0  0
    9.0764   -8.2697    0.0000 C   0  0
    7.7800   -7.5152    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2784   -8.2511    0.0000 F   0  0
    3.8762   -8.2589    0.0000 F   0  0
    2.5751   -9.0048    0.0000 F   0  0
   10.3984   -3.0249    0.0000 S   0  0
   11.7015   -2.2818    0.0000 C   0  0
   10.4067   -1.5249    0.0000 O   0  0
   11.6935   -3.7816    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22225

> <plate>
PLATE 004

> <well>
A4

> <supplier_cmpd_name>
PF-562271

> <ctcr_id>
1494

> <supplier_cmpd_id>
T2465

> <smiles>
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O

> <pd_targets>
{MAPK1,ROS1,PTK2,PTK2B,MAP4K4,GRK5,LCK,TAOK1,SIK2,TYK2,PRKCG,MET,GSK3B,FLT1,FGFR3,PLK4,MAP2K2,MST1R,FRK,RPS6KA3,HCK,CSNK1G1,MELK,JAK3,PDPK1,CLK4,FYN,STK3,STK17A,SGK2,MAP3K20,PDGFRB,PAK4,MAP4K2,PAK1,HI
PK2,MARK2,ROCK1,MAPK12,MAP3K10,AXL,LTK,RET,BRSK1,CSNK1G2,RPS6KB1,TNK2,IRAK4,SRPK1,FLT3,BLK,EPHA2,ITK,TSSK1B,ROCK2,FLT4,BCL6,AURKA,PRKCD,CAMKK2,SRC,KDR,MINK1,DAPK3,CDK7,CDK9,CYP3A4,CAMK2G,MAPK10,MATK,P
RKAA1,CLK2,CSNK2A1,CDK5,IRAK1,PRKD3,CAMK2D,LRRK2,PRKACA,NTRK2,SLK,MAP4K5,CDC42BPA,MARK4,PRKCQ,JAK2,TBK1,PRKD2,MARK3,CDK2,FGFR1,CHEK2,PKN2,IGF1R,HIPK4,PRKX,LYN,NTRK1,GSK3A,AURKB,MAPK9,INSR,BTK,CDK1,ALK
}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","CMGC protein kinase group","TK protein kinase group","STE protein kinase group","AGC protein kinase
 group","CAMK protein kinase group","Other protein kinase group","CK1 protein kinase group","TKL protein kinase group","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Tyrosine protein k
inase Sev family","Tyrosine protein kinase Fak family","STE protein kinase STE20 family","AGC protein kinase GRK family","Tyrosine protein kinase Src family","CAMK protein kinase CAMK1 family","Tyrosi
ne protein kinase JakA family","AGC protein kinase PKC family","Tyrosine protein kinase Met family","CMGC protein kinase GSK family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGF
R family","Other protein kinase PLK family","STE protein kinase STE7 family","AGC protein kinase RSK family","CK1 protein kinase CK1 family","AGC protein kinase PDK1 subfamily","CMGC protein kinase CL
K family","CAMK protein kinase DAPK family","AGC protein kinase SGK family","TKL protein kinase MLK family","Tyrosine protein kinase PDGFR family","CMGC protein kinase DYRK family","AGC protein kinase
 DMPK family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Ack family","TKL protein kinase IRAK family","CMGC
 protein kinase SRPK family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Tec family","CAMK protein kinase TSSK family","Other protein kinase AUR family","Other protein kinase CAMKK f
amily","CMGC protein kinase CDK family","Cytochrome P450 3A4","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Csk family","Other protein kinase CK2 family","CAMK protein kinase PKD family"
,"TKL protein kinase LRRK family","AGC protein kinase PKA family","Tyrosine protein kinase Trk family","Other protein kinase IKK family","CAMK protein kinase RAD53 family","AGC protein kinase PKN fami
ly","Tyrosine protein kinase InsR family","TKL protein kinase STKR family","CMGC protein kinase ERK1","STE protein kinase MSN subfamily","AGC protein kinase GRK subfamily","STE protein kinase TAO subf
amily","CAMK protein kinase QIK subfamily","AGC protein kinase PKC alpha subfamily","AGC protein kinase RSK subfamily","CAMK protein kinase MELK subfamily","Tyrosine protein kinase SrcA","STE protein 
kinase MST subfamily","TKL protein kinase MLK subfamily","STE protein kinase PAKB subfamily","STE protein kinase KHS subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase HIPK subfamily"
,"CAMK protein kinase MARK subfamily","AGC protein kinase ROCK subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase BRSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinas
e PKC delta subfamily","Other protein kinase Meta subfamily","CMGC protein kinase CDK7 subfamily","CMGC protein kinase CDK9 subfamily","CMGC protein kinase JNK subfamily","CAMK protein kinase AMPK sub
family","CMGC protein kinase CDK5 subfamily","STE protein kinase SLK subfamily","AGC protein kinase GEK subfamily","CMGC protein kinase CDC2 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors","Transcription factors","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","ST
E: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","CK1: Casein kinase 1","BTB (POZ) domain
 containing TFs","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","STE20 family","G protein-coupled receptor kinases (GRKs)","CAMK-like (CAMKL) family","Protein ki
nase C (PKC) family","Glycogen synthase kinase (GSK) family","Other protein kinases","STE7 family","RSK family","Casein kinase 1 (CK1) family","PDK1 family","CLK family","Death-associated kinase (DAPK
) family","SGK family","TKL: Tyrosine kinase-like","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","DMPK family","SRPK family","Testis specific kinase (TSSK) family","Cy
clin-dependent kinase (CDK) family","CAMK2 family","Protein kinase D (PKD) family","Protein kinase A (PKA) family","Protein kinase N (PKN) family","ERK subfamily","Receptor tyrosine kinases (RTKs)","N
on-receptor tyrosine kinases (nRTKs)","MSN subfamily","GRK4 subfamily","TAO subfamily","QIK subfamily","Alpha subfamily","GSK subfamily","Polo-like kinase (PLK) family","RSK subfamily","MELK subfamily
","MST subfamily","Mixed Lineage Kinase (MLK) family","PAKB subfamily","KHS subfamily","PAKA subfamily","HIPK subfamily","MARK subfamily","Rho kinase","p38 subfamily","BRSK subfamily","p70 subfamily",
"Interleukin-1 receptor-associated kinase (IRAK) family","Aurora kinase (Aur) family","Delta subfamily","CAMKK family","CDK7 subfamily","CDK9 subfamily","JNK subfamily","AMPK subfamily","Casein kinase
 2 (CK2) family","CDK5 subfamily","Leucine-rich repeat kinase (LRRK) family","SLK subfamily","GEK subfamily","IKK family","CDK1 subfamily","CHK1 subfamily","Type XVII RTKs: ROS receptors","Fak family"
,"Src family","Janus kinase (JakA) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fi
broblast growth factor) receptor family","MLK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte
 tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Ack family","Type XIII RTKs: Ephrin receptor family","Tec family","Meta subfamily","Csk family","Type VII RTKs: Neurotrophin receptor/Trk 
family","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Cellular responses to external stimuli","Signal Transduction","Cell Cycle","Neuronal System","Developmental Biology","Gene expression (Transcription)","Transport of small mol
ecules",Metabolism,"Programmed Cell Death","Organelle biogenesis and maintenance","Innate Immune System","Infectious disease","Cytokine Signaling in Immune system","Cellular responses to stress","Sign
aling by GPCR",Mitotic,"Transmission across Chemical Synapses","Nervous system development","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and sec
ond messengers","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by Hippo","Ion channel transport","Metabolism of lipids","MTOR signalling","Adaptive Immune 
System",Apoptosis,"Signaling by Non-Receptor Tyrosine Kinases","Cilium Assembly","Signaling by Rho GTPases","Toll-like Receptor Cascades","Leishmania infection","Signaling by Interleukins","Cellular S
enescence","GPCR downstream signalling","HIV Infection","M Phase","Interferon Signaling","Neurotransmitter receptors and postsynaptic signal transmission","Axon guidance","SARS-CoV Infections","Signal
ing by VEGF","Signaling by FGFR in disease","Mitotic G2-G2/M phases","Signaling by NTRKs","Signaling by MST1","PIP3 activates AKT signaling","Generic Transcription Pathway","Stimuli-sensing channels",
"Sphingolipid metabolism","mTORC1-mediated signalling","Signaling by Insulin receptor","TCR signaling","DAG and IP3 signaling","Caspase activation via extrinsic apoptotic signalling pathway","Biosynth
esis of specialized proresolving mediators (SPMs)","Signaling by ERBB2","Signaling by PTK6","Anchoring of the basal body to the plasma membrane","Mitotic G1 phase and G1/S transition","Oncogenic MAPK 
signaling","RHO GTPase Effectors","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Regulation of mitotic cell cycle","Toll Like Receptor 5 (TLR5) Cascade","Parasite infection","Int
erleukin-2 family signaling","Oxidative Stress Induced Senescence","G alpha (q) signalling events","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","Interferon alpha/beta signaling"
,"Glutamate binding","activation of AMPA receptors and synaptic plasticity","Semaphorin interactions","SARS-CoV-1 Infection","VEGF ligand-receptor interactions","Signaling by FGFR3 in disease","G2/M T
ransition","Signaling by NTRK1 (TRKA)","PTEN Regulation","Transcriptional Regulation by TP53","Negative regulation of the PI3K/AKT network","Signaling by ROBO receptors","EPH-Ephrin signaling","VEGFA-
VEGFR2 Pathway","RET signaling","Sphingolipid de novo biosynthesis","Toll Like Receptor 2 (TLR2) Cascade","Insulin receptor signalling cascade","Transcriptional regulation by RUNX1","Generation of sec
ond messenger molecules","CaM pathway","Activation of NMDA receptors and postsynaptic events","Caspase activation via Dependence Receptors in the absence of ligand","HIV Life Cycle","Biosynthesis of D
HA-derived SPMs","Downregulation of ERBB2 signaling","PTK6 promotes HIF1A stabilization","G alpha (i) signalling events","G1 Phase","Toll Like Receptor 4 (TLR4) Cascade","Signaling by RAS mutants","Si
gnaling by FGFR1 in disease","RHO GTPases activate PKNs","IGF1R signaling cascade","Leishmania parasite growth and survival","APC/C-mediated degradation of cell cycle proteins","MyD88 cascade initiate
d on plasma membrane","Leishmania phagocytosis","Interleukin-2 signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Regulation of IFNA signaling","Trafficking
 of AMPA receptors","Sema4D in semaphorin signaling","SARS-CoV-1 Genome Replication and Transcription","VEGF binds to VEGFR leading to receptor dimerization","Signaling by FGFR3 point mutants in cance
r","Centrosome maturation","Signalling to ERKs","Regulation of PTEN stability and activity","Interleukin-15 signaling","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","A
ctivation of RAC1","EPHB-mediated forward signaling","Toll Like Receptor TLR6:TLR2 Cascade","IRS-mediated signalling","RUNX1 regulates transcription of genes involved in BCR signaling","EPHA-mediated 
growth cone collapse","TP53 Regulates Transcription of Cell Death Genes","Calmodulin induced events","Post NMDA receptor activation events","VEGFR2 mediated cell proliferation","Late Phase of HIV Life
 Cycle","Biosynthesis of maresins","Activation of TRKA receptors","Visual phototransduction","Cyclin D associated events in G1","MyD88-independent TLR4 cascade","Signaling downstream of RAS mutants","
FGFR1 mutant receptor activation","IRS-related events triggered by IGF1R","Anti-inflammatory response favouring Leishmania parasite infection","Activation of APC/C and APC/C:Cdc20 mediated degradation
 of mitotic proteins","MAP kinase activation","FCGR3A-mediated phagocytosis","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chro
matids","Trafficking of GluR2-containing AMPA receptors","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","FGFR3 mutant receptor activation","Loss o
f proteins required for interphase microtubule organization from the centrosome","Prolonged ERK activation events","Nef and signal transduction","Regulation of TP53 Expression and Degradation","Regula
tion of TP53 Activity through Phosphorylation","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","PI3K Cascade","TP53
 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain","Activation of AMPK downstream of NMDARs","Transcription of the HIV ge
nome","Biosynthesis of maresin-like SPMs","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","NGF-independant TRKA activation","The phototransduction cascade","TRIF(TIC
AM1)-mediated TLR4 signaling","Signaling by activated point mutants of FGFR1","ADORA2B mediated anti-inflammatory cytokines production","FCGR3A-mediated IL10 synthesis","APC/C:Cdc20 mediated degradati
on of mitotic proteins","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Signaling by activated point mutants of FGFR3","Loss of Nlp from mitotic centrosomes"
,"Frs2-mediated activation","Regulation of TP53 Degradation","p38MAPK events","HIV Transcription Elongation","Ras activation upon Ca2+ influx through NMDA receptor","activated TAK1 mediates p38 MAPK a
ctivation",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","ARMS-mediated activation","APC:Cdc20 mediated degradation of 
cell cycle proteins prior to satisfation of the cell cycle checkpoint","ERK/MAPK targets","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of tra
nscription factors","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PTK2,PTK2B}

> <broad_moa>
{"focal adhesion kinase inhibitor"}

> <synonyms>
{PF-562271,PF562271,717907-75-0,717907750,"PF-562271 free base","PF562271 free base",CHEMBL1084546,"PF 562271",UNII-K5BX8ZA7UF,UNIIK5BX8ZA7UF,"717907-75-0 (free base)","717907750 (free base)",K5BX8ZA7
UF,"PF562271 besylate;PF 562271 besylate","PF-562,271","PF562,271",C21H20F3N7O3S,"PF-00562271 free base","PF00562271 free base",Kinome_3857,Kinome3857,Kinome-3857,"Kinome 3857",3bz3,MLS0060112,T2465,S
Y-PF562271,S2890}

> <pdid>
PD010529

> <targets>
{"",FAK,RTKs}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11713159}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 O   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    1.5920    9.7216    0.0000 N   0  0
    3.0832    9.8835    0.0000 C   0  0
    3.8287   11.1851    0.0000 C   0  0
    3.6981    8.5153    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 N   0  0
   -3.8244   -8.3594    0.0000 C   0  0
   -3.3609   -9.7860    0.0000 C   0  0
   -1.8609   -9.7860    0.0000 C   0  0
   -1.3973   -8.3594    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  8  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22  5  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22226

> <plate>
PLATE 004

> <well>
A5

> <supplier_cmpd_name>
Cediranib

> <ctcr_id>
625

> <supplier_cmpd_id>
T2500

> <smiles>
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCCC5

> <pd_targets>
{KDR,BTK,MET,EGFR,GAK,SRC,PRKD2,STK26,DDR1,HCK,MAP4K1,MERTK,MAP4K3,ERBB2,ERN1,CSNK1E,ABL1,PDGFRB,MAP3K19,MAP4K4,DDR2,EPHA3,YES1,PTK6,PLK4,TYRO3,FGFR1,RIPK2,MAP4K2,KIT,FER,PDGFRA,SLK,BLK,ERBB4,AURKB,CS
F1R,EPHA1,LCK,TIE1,SIK2,MAPK14,LTK,TAOK3,FRK,RET,MAP2K2,MAP2K5,FGFR2,STK35,ACVR1B,AXL,EIF2AK1,FLT1,LYN,FYN,FGR,TGFBR1,FGFR3,FLT3,FLT4,MAP4K5,EPHA6,ACVR1,CHEK2,MINK1,MST1R,ABL2,EPHA8,TEK,CAMK2B,ALK,EPH
B4,EPHB6,AURKC,TNIK,TAOK2,EPHA7,STK33,FGFR4,STK3,STK4,ERBB3,SYK,STK10,TAOK1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CAMK protein kinase group","STE protein kinase group","CK1 protein kinase gro
up","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Met family","Tyrosine protein kinase EGF
R family","Other protein kinase NAK family","Tyrosine protein kinase Src family","CAMK protein kinase PKD family","STE protein kinase STE20 family","Tyrosine protein kinase DDR family","Tyrosine prote
in kinase Axl family","CK1 protein kinase CK1 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","STE protein kinase STE11 family","Tyrosine protein kinase Eph family"
,"Other protein kinase PLK family","Tyrosine protein kinase FGFR family","TKL protein kinase RIPK family","Tyrosine protein kinase Fer family","Other protein kinase AUR family","Tyrosine protein kinas
e Tie family","CAMK protein kinase CAMK1 family","CMGC protein kinase MAPK family","Tyrosine protein kinase Alk family","Tyrosine protein kinase Ret family","STE protein kinase STE7 family","Other pro
tein kinase NKF4 family","TKL protein kinase STKR family","Other protein kinase PEK family","CAMK protein kinase RAD53 family","CAMK protein kinase CAMK2 family","CAMK protein kinase unique family","T
yrosine protein kinase Syk family","STE protein kinase YSK subfamily","STE protein kinase KHS subfamily","STE protein kinase MSN subfamily","STE protein kinase SLK subfamily","CAMK protein kinase QIK 
subfamily","CMGC protein kinase p38 subfamily","STE protein kinase TAO subfamily","TKL protein kinase STKR Type 1 subfamily","Other protein kinase HRI","Tyrosine protein kinase SrcA","TKL protein kina
se STKR1","STE protein kinase MST subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kina
ses","CK1: Casein kinase 1","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","Protein kinase D (PKD) family","STE20 family","Casein kinase 1 (CK1) family",
"TKL: Tyrosine kinase-like","CAMK-like (CAMKL) family","Mitogen-activated protein kinases (MAP kinases)","STE7 family","CAMK2 family","CAMK-unique family","Receptor tyrosine kinases (RTKs)","Non-recep
tor tyrosine kinases (nRTKs)","Numb-associated kinase (NAK) family","YSK subfamily","KHS subfamily","IRE family","STE20 subfamily","MSN subfamily","Polo-like kinase (PLK) family","Receptor interacting
 protein kinase (RIPK) family","SLK subfamily","Aurora kinase (Aur) family","QIK subfamily","p38 subfamily","TAO subfamily","NKF4 family","Receptor serine/threonine kinase (RSTK) family","PEK family",
"CHK1 subfamily","MST subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Tec family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type I RTKs: ErbB
 (epidermal growth factor) receptor family","Src family","Type XVI RTKs: DDR (collagen receptor) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Abl family","Type III RTKs: PDG
FR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Fer family","Type XII RTKs: TIE family of angiopoietin recep
tors","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XIV RTKs: RET","Type I receptor serine/threonine kinases","Other PEK family kinases","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Vesicle-mediated transport",Metabolism,"Programmed Cell Death","Extracellular matrix organization",Hemostasis,"Metabolism of proteins","Cell Cyc
le","Cellular responses to external stimuli","Immune System","Gene expression (Transcription)","Neuronal System","Signaling by Receptor Tyrosine Kinases","Infectious disease","Nervous system developme
nt","Signaling by GPCR","Membrane Trafficking","Metabolism of lipids",Apoptosis,"Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Unfolded Protein Response (UP
R)",Mitotic,"Intracellular signaling by second messengers","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","RNA
 Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by NODAL","MAPK family signaling cascades","Signaling by Hippo","Signaling by VEGF","Leishmania infection","Axon guidan
ce","GPCR downstream signalling","trans-Golgi Network Vesicle Budding","Signaling by NTRKs","Sphingolipid metabolism","Apoptotic execution phase","HIV Infection","IRE1alpha activates chaperones","Mito
tic G2-G2/M phases","PIP3 activates AKT signaling","Cellular Senescence","Mitotic G1 phase and G1/S transition","Signaling by FGFR in disease","Toll-like Receptor Cascades","Signaling by KIT in diseas
e","Signaling by SCF-KIT","Signaling by PDGFR in disease","Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","M Phase","Regulation of signaling by NODAL"
,"Response of EIF2AK1 (HRI) to heme deficiency","Signaling by TGF-beta Receptor Complex in Cancer","Signaling by Insulin receptor","Signaling by MST1","MAPK1/MAPK3 signaling","Signaling by FGFR","Neut
rophil degranulation","VEGFA-VEGFR2 Pathway","Parasite infection","Semaphorin interactions","G alpha (q) signalling events","Golgi Associated Vesicle Biogenesis","Signaling by NTRK1 (TRKA)","Sphingoli
pid de novo biosynthesis","Apoptotic cleavage of cellular proteins","Host Interactions of HIV factors","G2/M Transition","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senesce
nce","EPH-Ephrin signaling","Leishmania parasite growth and survival","G1 Phase","Signaling by FGFR1 in disease","Toll Like Receptor 5 (TLR5) Cascade","Drug resistance of KIT mutants","Drug resistance
 of PDGFR mutants","Transcriptional regulation by RUNX1","Activation of NMDA receptors and postsynaptic events","Mitotic Metaphase and Anaphase","Transcriptional Regulation by VENTX","PTEN Regulation"
,"RET signaling","Signaling by FGFR2 in disease","VEGF ligand-receptor interactions","Loss of Function of SMAD2/3 in Cancer","Signaling by FGFR3 in disease","Insulin receptor signalling cascade","Tran
scriptional Regulation by TP53","Signaling by ROBO receptors","RAF/MAP kinase cascade","Signaling by FGFR4","VEGFR2 mediated cell proliferation","Leishmania phagocytosis","Sema4D in semaphorin signali
ng","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathogenesis","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AK
T Signaling","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania parasite infection","Cyclin D associated events in G1","FGFR1 mutant receptor activation","MyD88 casc
ade initiated on plasma membrane","Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","RUNX1 regulates transcription of genes involved in BCR signaling","Post NMDA receptor activation
 events","Mitotic Anaphase","Regulation of PTEN stability and activity","Signalling to ERK5","FGFR2 mutant receptor activation","VEGF binds to VEGFR leading to receptor dimerization","SMAD2/3 Phosphor
ylation Motif Mutants in Cancer","Signaling by FGFR3 point mutants in cancer","IRS-mediated signalling","Regulation of TP53 Activity","Role of ABL in ROBO-SLIT signaling","EPHB-mediated forward signal
ing","Downstream signaling of activated FGFR4","FCGR3A-mediated phagocytosis","Sema4D mediated inhibition of cell attachment and migration","EGFR Transactivation by Gastrin","Signalling to RAS","Nef a
nd signal transduction","Sema4D induced cell migration and growth-cone collapse","Loss of proteins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis
","Signaling by activated point mutants of FGFR1","MAP kinase activation","Long-term potentiation","Separation of Sister Chromatids","Nef-mediates down modulation of cell surface receptors by recruiti
ng them to clathrin adapters","Prolonged ERK activation events","Activated point mutants of FGFR2","FGFR3 mutant receptor activation","PI3K Cascade","Regulation of TP53 Expression and Degradation","CR
EB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","FRS-mediated FGFR4 signaling","p38MAPK events","Loss of Nlp from mitotic centrosomes","activated TAK1 mediates p38 MAPK
 activation","Nef Mediated CD4 Down-regulation","MAPK targets/ Nuclear events mediated by MAP kinases","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","Regulation of TP53 De
gradation","Ras activation upon Ca2+ influx through NMDA receptor","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CSF1R,FLT1,FLT3,FLT4,KDR,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"KIT inhibitor","VEGFR inhibitor"}

> <synonyms>
{Cediranib,288383-20-0,288383200,"288383 20 0",Recentin,AZD2171,Cedirannib,"Cediranib (AZD2171)","AZD 2171",AZD-2171,"Cediranib (AZD217)",UNII-NQU9IPY4K9,UNIINQU9IPY4K9,"UNII NQU9IPY4K9","Cediranib fr
ee base",NQU9IPY4K9,ZD-2171,ZD2171,"ZD 2171","AZD-2171 maleate","AZD2171 maleate","AZD 2171 maleate",CHEMBL491473,"288383-20-0 (free base)","288383200 (free base)","288383 20 0 (free base)",NSC-732208
,NSC732208,"NSC 732208",C25H27,T2500,S1017,cediranib,Cediranib(AZD2171),CEDIRANIB}

> <pdid>
PD003639

> <targets>
{VEGFR-PDGFR,"VEGFR Inhibitors"}

> <classes>
{}

> <pubchem_cids>
{9933475}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
    1.2946    3.7547    0.0000 C   0  0
    2.5943    3.0056    0.0000 C   0  0
    3.8928    3.7565    0.0000 C   0  0
    3.8918    5.2565    0.0000 C   0  0
    5.1903    6.0074    0.0000 Br  0  0
    2.5923    6.0056    0.0000 C   0  0
    1.2937    5.2548    0.0000 C   0  0
   -0.0058    6.0039    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0983    0.7368    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
  8 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 20  5  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22227

> <plate>
PLATE 004

> <well>
A6

> <supplier_cmpd_name>
Binimetinib

> <ctcr_id>
2560

> <supplier_cmpd_id>
T2508

> <smiles>
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO

> <pd_targets>
{EGFR,MAP2K1,MAP2K2,MAP3K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase EGFR family","STE protein kinase STE7 family","STE protein kinase STE11 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE7 family","Receptor ty
rosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family","STE11 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","Signaling by Receptor Tyrosine Kinases","GPCR downstream signalling","Signaling by NTRKs","G alpha (q) signalling events","Signaling by NTRK1 (TRKA)","Gastr
in-CREB signalling pathway via PKC and MAPK","Signalling to ERKs","EGFR Transactivation by Gastrin","Prolonged ERK activation events","Frs2-mediated activation","Immune System","Innate Immune System",
"Toll-like Receptor Cascades","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor TLR6:TLR2 Cascade","MyD88:MAL(TIRAP) cascade initiated on plasma membrane"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Selumetinib,606143-52-6,606143526,AZD6244,"AZD 6244",ARRY-142886,ARRY142886,AZD-6244,"Selumetinib (AZD6244)","ARRY 142886","AZD6244 (Selumetinib)",ARRY-886,ARRY886,UNII-6UH91I579U,UNII6UH91I579U,CHEM
BL1614701,CHEBI:90227,6UH91I579U,NCGC00189073-01,NCGC0018907301,NCGC00189073-02,NCGC0018907302,C17H15BrClFN4O,T2508,T6218,S1008,Binimetinib,AZD6244(Selumetinib)}

> <pdid>
PD003249

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{10127622}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0  2  0  0  0
    2.5930   -4.5047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    5.1717  -12.0126    0.0000 C   0  0
    5.1665  -13.5126    0.0000 N   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    2.5781  -10.5032    0.0000 C   0  0
    2.5720  -12.0032    0.0000 F   0  0
    1.2819   -9.7483    0.0000 F   0  0
    1.2761  -11.2481    0.0000 F   0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  3  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 24 17  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22228

> <plate>
PLATE 004

> <well>
A7

> <supplier_cmpd_name>
Ostarine

> <ctcr_id>
7568

> <supplier_cmpd_id>
T2408

> <smiles>
C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{Ostarine,ENOBOSARM,841205-47-8,GTx-024,MK-2866,UNII-O3571H3R8N,"MK-2866 (GTx-024)","Ostarine (MK2866)","MK 2866",1202044-20-9,O3571H3R8N,MK2866,Ostarine(MK-2866),"Enobosarm (USAN:INN)","GTx 024",Osta
rine-d4,(S)-Ostarine,"Enobosarm (USAN)",Ostarine(MK-2286),MLS006010739,"SARM S-22",SCHEMBL109069,"NOT FOR SALE-PATENTED",CHEMBL1738889,DTXSID30233006,EX-A638,HMS3654E16,AMY38131,BCP02391,BCP28483,"ENO
BOSAM(MK2866) (Ostarine)",BDBM50529668,s1174,ZINC35793636,AKOS005266718,CCG-268514,CS-0562,DB12078,EX-8408,SB16683,NCGC00346499-01,AC-30221,HY-13273,SMR004701698,SW219159-1,"Ostarine(MK2286); 1202044-
20-9",A25242,D10221,W-5664,Q5379258,1235370-13-4,RLJ,S1174}

> <pdid>
PD011104

> <targets>
{"Androgen Receptor"}

> <classes>
{}

> <pubchem_cids>
{11326715}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8994    0.7522    0.0000 O   0  0
   -5.1981    1.5045    0.0000 C   0  0
   -6.4998    0.7590    0.0000 C   0  0
   -7.7962    1.5135    0.0000 C   0  0
   -7.7910    3.0135    0.0000 C   0  0
   -9.0897    3.7657    0.0000 N   0  0
  -10.3910    3.0180    0.0000 C   0  0
  -10.3936    1.5180    0.0000 O   0  0
  -11.6897    3.7702    0.0000 N   0  0
  -12.9910    3.0224    0.0000 C   0  0
  -12.9910    1.5223    0.0000 C   0  0
  -14.2901    0.7723    0.0000 C   0  0
  -15.5891    1.5223    0.0000 C   0  0
  -16.8882    0.7723    0.0000 F   0  0
  -15.5891    3.0223    0.0000 C   0  0
  -14.2901    3.7723    0.0000 C   0  0
  -14.2901    5.2723    0.0000 F   0  0
   -6.4894    3.7590    0.0000 C   0  0
   -6.4842    5.2590    0.0000 F   0  0
   -5.1930    3.0045    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 11  1  0
  9 30  2  0
 30  5  1  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22229

> <plate>
PLATE 004

> <well>
A8

> <supplier_cmpd_name>
KI8751

> <ctcr_id>
4784

> <supplier_cmpd_id>
T2446

> <smiles>
COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC

> <pd_targets>
{KDR,FGFR2,KIT,PDGFRA,RORC}

> <pathway_gtopdb>
{Enzyme,"Transcription factor",Kinase,"Nuclear receptor","Protein Kinase","Nuclear hormone receptor subfamily 1","TK protein kinase group","Nuclear hormone receptor subfamily 1 group F","Tyrosine prot
ein kinase VEGFR family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase PDGFR family","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Nuclear hormone receptors","Receptor kinases","1F. Retinoic acid-related orphans","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascul
ar endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Gene expression (Transcription)","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","RNA Polyme
rase II Transcription","Signaling by VEGF","Signaling by FGFR in disease","Signaling by KIT in disease","Signaling by PDGFR in disease","Generic Transcription Pathway","VEGFA-VEGFR2 Pathway","Signalin
g by FGFR2 in disease","Drug resistance of KIT mutants","Drug resistance of PDGFR mutants","Transcriptional regulation by RUNX3","VEGFR2 mediated cell proliferation","FGFR2 mutant receptor activation"
,"Dasatinib-resistant KIT mutants","Imatinib-resistant PDGFR mutants","RUNX3 Regulates Immune Response and Cell Migration","Activated point mutants of FGFR2"}

> <broad_targets>
{KDR}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Ki8751,228559-41-9,228559419,"Ki 8751",Ki-8751,CHEMBL178455,C24H18F3N3O4,cc-604,cc604,MLS006011284,SCHEMBL1249562,CHEBI:92822,TERT-BUTYL2-BROMOBUTYRATE,TERTBUTYL2BROMOBUTYRATE,AOB6619,DTXSID60462145,
EX-A227,EXA227,HMS3269O17,HMS3413F19,HMS3654B19,HMS3677F19,BCP02842,ZINC1490414,ABP001020,BDB,T2446,S1363,2542,KI8751}

> <pdid>
PD003649

> <targets>
{"c-Kit | VEGFR-PDGFR",PDGFR,VEGFR,c-Kit}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{11317348}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 49 51  0  0  0  0            999 V2000
   14.2691    8.2599    0.0000 C   0  0
   14.2743    6.7599    0.0000 N   0  0
   15.5760    6.0144    0.0000 C   0  0
   15.5812    4.5144    0.0000 C   0  0
   14.2848    3.7598    0.0000 N   0  0
   14.2870    2.2590    0.0000 C   0  0
   12.9888    1.5059    0.0000 C   0  0
   11.6897    2.2559    0.0000 C   0  0
   10.3907    1.5058    0.0000 C   0  0
   10.3906    0.0058    0.0000 C   0  0
    9.0924   -0.7473    0.0000 N   0  0
    9.0946   -2.2481    0.0000 C   0  0
   10.3949   -2.9959    0.0000 O   0  0
    7.7964   -3.0012    0.0000 C   0  0
    7.7964   -4.5012    0.0000 C   0  0
    6.4973   -5.2512    0.0000 C   0  0
    5.1983   -4.5012    0.0000 C   0  0
    3.8993   -5.2512    0.0000 C   0  0
    5.1983   -3.0012    0.0000 C   0  0
    6.4973   -2.2512    0.0000 C   0  0
    3.8985   -2.2508    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   11.6898   -0.7442    0.0000 C   0  0
   12.9888    0.0059    0.0000 C   0  0
   14.2886   -0.7445    0.0000 C   0  0
   14.2896   -2.2445    0.0000 F   0  0
   15.5874    0.0060    0.0000 F   0  0
   15.5880   -1.4938    0.0000 F   0  0
   12.9831    4.5054    0.0000 C   0  0
   12.9779    6.0054    0.0000 C   0  0
   19.3886    3.0045    0.0000 C   0  0
   19.3886    1.5045    0.0000 S   0  0
   18.0894    0.7549    0.0000 O   0  0
   20.6879    0.7549    0.0000 O   0  0
   19.3886    0.0045    0.0000 O   0  0
   24.4886    3.0045    0.0000 C   0  0
   24.4886    1.5045    0.0000 S   0  0
   23.1893    0.7549    0.0000 O   0  0
   25.7879    0.7549    0.0000 O   0  0
   24.4886    0.0045    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  3  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  1  0
 30 31  2  0
 31 23  1  0
 10 32  1  0
 32 33  2  0
 33  7  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
  5 38  1  0
 38 39  1  0
 39  2  1  0
 40 41  1  0
 41 42  2  0
 41 43  2  0
 41 44  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22230

> <plate>
PLATE 004

> <well>
A9

> <supplier_cmpd_name>
GZD824 Dimesylate

> <ctcr_id>
3894

> <supplier_cmpd_id>
T2429

> <smiles>
CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F)CC1.CS(=O)(=O)O.CS(=O)(=O)O

> <pd_targets>
{ABL1,CYP2C19,CYP2C9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","TK protein kinase group","Cytochrome P450 family 2C","Tyrosine protein kinase Abl family","Cytochrome P450 2C19","Cytochro
me P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP2 family: drug metabolising subset","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Biological oxidations","Leishmania infection","Phase I - Functionalization of compounds","Parasite infection","Cytochrome P450 - arranged by substrate type","
Leishmania phagocytosis",Xenobiotics,"FCGR3A-mediated phagocytosis","CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"GZD824 Dimesylate",1421783-64-3,1421783643,"GZD-824 Dimesylate",NPJ9AW8AZR,UNII-NPJ9AW8AZR,UNIINPJ9AW8AZR,"GZD824 (Dimesylate)",HQP1351,HQP-1351,"D-824 dimesylate","D824 dimesylate",SCHEMBL14953403,
"GZD 824",HMS3653C17,BCP11025,C29H27F3N6O.2CH4O3S,EX-A1365,EXA1365,2456AH,HY-15666A,HY15666A,AKOS026750482,CCG-,CCG,T2429,S7194,GZD824}

> <pdid>
PD012641

> <targets>
{Bcr-Abl}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71519689}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -5.2111   -5.9837    0.0000 C   0  0
   -6.5072   -5.2269    0.0000 C   0  0
   -7.8115   -5.9679    0.0000 C   0  0
   -9.1053   -5.2089    0.0000 C   0  0
   -9.0949   -3.7089    0.0000 C   0  0
   -7.7907   -2.9679    0.0000 C   0  0
   -7.7772   -1.4672    0.0000 N   0  0
   -6.4713   -0.7276    0.0000 C   0  0
   -6.3180    0.7517    0.0000 S   0  0
   -4.8476    1.0483    0.0000 C   0  0
   -4.1112   -0.2584    0.0000 C   0  0
   -5.1264   -1.3627    0.0000 N   0  0
   -6.4969   -3.7269    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 22 29  2  0
 29 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22231

> <plate>
PLATE 004

> <well>
A10

> <supplier_cmpd_name>
MK8745

> <ctcr_id>
5130

> <supplier_cmpd_id>
T2471

> <smiles>
Fc1c(Cl)cccc1C(=O)N2CCN(CC2)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{K874,MK-8745,MK8745,885325-71-3,885325713,C20H19ClFN5OS,SCHEMBL1704218,CHEMBL4303177,HMS3652J20,AOB87140,EX-A1113,EXA1113,2550AH,MFCD28009367,s7065,ZINC38226036,AKOS026750501,CCG-269026,CCG269026,CS-
5664,CS5664,NCGC00386315-02,NCGC0038631502,DA-40867,DA40867,HY-13819,HY13819,A8807,FT-0700500,FT0700500,SW219458-1,SW2194581,T2471,S7065}

> <pdid>
PD010636

> <targets>
{Apoptosis,Aurora Kinase}

> <classes>
{Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{11676373}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 16 17  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3509    2.2515    0.0000 C   0  0
   -7.3532    3.3674    0.0000 O   0  0
   -6.8167    0.8256    0.0000 O   0  0
   -4.4166    3.9866    0.0000 S   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10  3  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22232

> <plate>
PLATE 004

> <well>
A11

> <supplier_cmpd_name>
PD 151746

> <ctcr_id>
11734

> <supplier_cmpd_id>
T2493

> <smiles>
c1cc2c(cc1F)c(c[nH]2)/C=C(/C(=O)O)\S

> <pd_targets>
{CAPN2,CAPN1}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C2 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C2: Calpain"}

> <pathway_reactome>
{Disease,"Diseases of programmed cell death","Neurodegenerative Diseases","Deregulated CDK5 triggers multiple neurodegenerative pathways in Alzheimer's disease models"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"pd 151746",179461-52-0,179461520,PD-151746,PD151746,"3-(5-Fluoro-3-indolyl)-2-mercapto-(Z)-2-propenoic Acid","3(5Fluoro3indolyl)2mercapto(Z)2propenoic Acid","3-(5-Fluoro-3-indolyl)-2-mercapto-2-prop
enoic Acid","3(5Fluoro3indolyl)2mercapto2propenoic Acid","(Z)-3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid","(Z)3(5fluoro1Hindol3yl)2sulfanylprop2enoic acid",3-(5-fluoro-1H-indol-3-yl)-2,3(5
fluoro1Hindol3yl)2,T2493,"PD 151746"}

> <pdid>
PD010320

> <targets>
{m-calpain,¦Ì-Calpain,Proteasome}

> <classes>
{Proteases/Proteasome,Metabolic Enzyme/Protease}

> <pubchem_cids>
{5353866}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    7.0503  -11.0244    0.0000 C   0  0
    5.5827  -10.7143    0.0000 C   0  0
    5.1163   -9.2878    0.0000 C   0  0
    3.6479   -8.9775    0.0000 S   0  0
    2.6459  -10.0938    0.0000 O   0  0
    4.1134  -10.4035    0.0000 O   0  0
    3.1815   -7.5510    0.0000 N   0  0
    1.7131   -7.2408    0.0000 C   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 C   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -2.6917   -6.3197    0.0000 F   0  0
   -0.2234   -5.5086    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    2.2449   -4.6977    0.0000 F   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 18  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22233

> <plate>
PLATE 004

> <well>
B2

> <supplier_cmpd_name>
PLX4720

> <ctcr_id>
2026

> <supplier_cmpd_id>
T2473

> <smiles>
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23

> <pd_targets>
{FRK,ABL1,HIPK3,SLK,TNIK,FGFR1,SRMS,STK16,MINK1,DDR1,FLT1,KDR,LIMK1,AURKC,FES,BRAF,FYN,RAF1,KIT,EIF2AK4,NEK2,DDR2,MYLK4,ACVR2B,CAMK1,LCK,LIMK2,ABL2,PLK4,LYN,TGFBR2,CLK2,PTK6,AURKA,PTK2,OXSR1,MAP2K5,CS
F1R,PI4KB,CDK19,STK36,FGFR2,BMPR1B,PDGFRB,MAP2K4,FLT3,EPHB6,DCLK1,RIPK1,SIK1,HIPK4,MAP2K1,TNK2,CSNK1G2,PDGFRA,CLK1,FGR,SRC,YES1,SIK2,DYRK2,CSK,CDPK1,MAP3K20,HIPK1,RIOK2,HIPK2,SGK3,CDK8,AURKB,MAP2K2,TE
SK1,DCLK3,BLK,RIPK2,NEK11,PIR,PAK1,MAP4K5,MAP4K4,HCK}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,Oxidoreductase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","STE protein kinase group","Other protein kinase group","TKL pro
tein kinase group","CAMK protein kinase group","CK1 protein kinase group","Atypical protein kinase group","AGC protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl f
amily","CMGC protein kinase DYRK family","STE protein kinase STE20 family","Tyrosine protein kinase FGFR family","Other protein kinase NAK family","Tyrosine protein kinase DDR family","Tyrosine protei
n kinase VEGFR family","TKL protein kinase LISK family","Other protein kinase AUR family","Tyrosine protein kinase Fer family","TKL protein kinase RAF family","Tyrosine protein kinase PDGFR family","O
ther protein kinase PEK family","Other protein kinase NEK family","CAMK protein kinase MLCK family","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Other protein kinase PLK family
","CMGC protein kinase CLK family","Tyrosine protein kinase Fak family","STE protein kinase STE7 family","CMGC protein kinase CDK family","Other protein kinase ULK family","CAMK protein kinase DCAMK1 
family","TKL protein kinase RIPK family","Tyrosine protein kinase Ack family","CK1 protein kinase CK1 family","Tyrosine protein kinase Csk family","TKL protein kinase MLK family","Atypical protein kin
ase RIO family","AGC protein kinase SGK family","CMGC protein kinase HIPK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","Tyrosine protein kinase Srm","TKL protein ki
nase LIMK subfamily","Tyrosine protein kinase SrcA","Other protein kinase GCN2 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase FRAY subfamily","CMGC protein kinase CDK8 subfa
mily","TKL protein kinase STKR Type 1 subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase Dyrk2 subfamily","TKL protein kinase MLK subfamily","Atypical protein kinase RIO2 subfamily","
TKL protein kinase TESK subfamily","Other protein kinase Nek11","STE protein kinase PAKA subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",
"CAMK: Calcium/calmodulin-dependent protein kinases","Lipid modifying kinases","CK1: Casein kinase 1",Atypical,"AGC: Containing PKA",PKG,"PKC families","TK: Tyrosine kinase","Dual-specificity tyrosine
-(Y)-phosphorylation regulated kinase (DYRK) family","STE20 family","Other protein kinases","TKL: Tyrosine kinase-like","Myosin Light Chain Kinase (MLCK) family","CAMK1 family","CLK family","STE7 fami
ly","1-phosphatidylinositol 4-kinase family","Cyclin-dependent kinase (CDK) family","DCAMKL family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","RIO family","SGK family","Non-receptor ty
rosine kinases (nRTKs)","HIPK subfamily","SLK subfamily","MSN subfamily","Receptor tyrosine kinases (RTKs)","NAK family","LIM domain kinase (LISK) family","Aurora kinase (Aur) family","RAF family","PE
K family","NIMA (never in mitosis gene a)- related kinase (NEK) family","Receptor serine/threonine kinase (RSTK) family","Polo-like kinase (PLK) family","FRAY subfamily","CDK8 subfamily","Unc-51-like 
kinase (ULK) family","Receptor interacting protein kinase (RIPK) family","QIK subfamily","Dyrk2 subfamily","Mixed Lineage Kinase (MLK) family","RIO2 subfamily","PAKA subfamily","KHS subfamily","Src fa
mily","Abl family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor famil
y","LIMK subfamily","Fer family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","GCN2 subfamily","Type II receptor serine/threonine kinases","Fak family","Type I receptor serine/threonine kina
ses","Type XIII RTKs: Ephrin receptor family","Ack family","Csk family","MLK subfamily","TESK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Cellular responses to external stimuli","Extracellular matrix organization","Developmental Biology","Cell Cycle","Neuronal System","Gene expression (Transcription)",Met
abolism,"Immune System","Circadian Clock","Metabolism of RNA","Transport of small molecules","Cell-Cell communication","Digestion and absorption","Intracellular signaling by second messengers","Infect
ious disease","Cellular responses to stress","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Non-Receptor Tyrosine Kinases","Non-integrin membrane-ECM 
interactions","Signaling by Receptor Tyrosine Kinases","Nervous system development","MAPK family signaling cascades",Mitotic,"Signaling by NODAL","Transmission across Chemical Synapses","RNA Polymeras
e II Transcription","Metabolism of lipids","Signaling by TGFB family members","Innate Immune System","rRNA processing","Ion channel transport","Cell junction organization",Digestion,"PIP3 activates AK
T signaling","Leishmania infection","Cellular Senescence","Signaling by FGFR in disease","Signaling by PTK6","Signaling by VEGF","Axon guidance","Signaling by NTRKs","HIV Infection","MAPK1/MAPK3 signa
ling","Signaling by KIT in disease","Response of EIF2AK4 (GCN2) to amino acid deficiency","Regulation of mitotic cell cycle","Regulation of signaling by NODAL","Neurotransmitter receptors and postsyna
ptic signal transmission","Mitotic G2-G2/M phases","Signaling by TGF-beta Receptor Complex in Cancer","Mitotic G1 phase and G1/S transition","Generic Transcription Pathway","Phospholipid metabolism","
Regulation of lipid metabolism by PPARalpha","Signaling by BMP","Toll-like Receptor Cascades","Signaling by Insulin receptor","Sphingolipid metabolism","Signaling by PDGFR in disease","Oncogenic MAPK 
signaling","rRNA processing in the nucleus and cytosol","Stimuli-sensing channels","Signaling by NOTCH1 in Cancer","M Phase","Cell-extracellular matrix interactions","PTEN Regulation","Parasite infect
ion","Oxidative Stress Induced Senescence","Signaling by FGFR1 in disease","PTK6 Down-Regulation","VEGF ligand-receptor interactions","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Signaling by NTR
K1 (TRKA)","Host Interactions of HIV factors","RAF/MAP kinase cascade","Drug resistance of KIT mutants","APC/C-mediated degradation of cell cycle proteins","Activation of NMDA receptors and postsynapt
ic events","Signaling by ROBO receptors","G2/M Transition","Leishmania parasite growth and survival","Loss of Function of SMAD2/3 in Cancer","G1 Phase","Transcriptional Regulation by TP53","Transcript
ional Regulation by VENTX","PI Metabolism","PPARA activates gene expression","Signaling by FGFR2 in disease","Negative regulation of the PI3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Insuli
n receptor signalling cascade","EPH-Ephrin signaling","Toll Like Receptor 4 (TLR4) Cascade","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","Signaling by RAS mutants","Major pat
hway of rRNA processing in the nucleolus and cytosol","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","Mitotic Metaphase and Anaphase","Regulation of cytoskeletal remodeling and cell spreading 
by IPP complex components","Transcriptional regulation by RUNX1","Regulation of PTEN stability and activity","Leishmania phagocytosis","FGFR1 mutant receptor activation","VEGF binds to VEGFR leading t
o receptor dimerization","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","CRMPs in Sema3A signaling","Signalling to ERKs","The role of Nef in HIV-1 replication and disease pathog
enesis","Negative regulation of MAPK pathway","Dasatinib-resistant KIT mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Post NMDA receptor activation events","R
ole of ABL in ROBO-SLIT signaling","Centrosome maturation","Anti-inflammatory response favouring Leishmania parasite infection","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Cyclin D associated e
vents in G1","Regulation of TP53 Activity","Signalling to ERK5","Synthesis of PIPs at the Golgi membrane","FGFR2 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cas
cade initiated on plasma membrane","IRS-mediated signalling","EPHB-mediated forward signaling","MyD88-independent TLR4 cascade","Imatinib-resistant PDGFR mutants","Signaling downstream of RAS mutants"
,"Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","FCGR3A-mediated phagocytosis","Signaling by activated 
point mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","Prolonged ERK activation events","Nef and signal transduction","Negative feedback regulation of MAPK pathway","APC/C:C
dc20 mediated degradation of mitotic proteins","Activation of RAC1 downstream of NMDARs","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Loss of prote
ins required for interphase microtubule organization from the centrosome","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation","Activated point mutants of FGFR2","MAP
 kinase activation","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Signalling to RAS","Separation of Sister Chromatids","ARMS-mediated activation","APC:Cdc20 mediated degradation of cell cycle
 proteins prior to satisfation of the cell cycle checkpoint","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by 
activated human TAK1","IKK complex recruitment mediated by RIP1","Frs2-mediated activation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","APC-Cdc20 mediated degradation of Nek2A"}

> <broad_targets>
{BRAF,KDR}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{PLX-4720,PLX4720,918505-84-7,918505847,"PLX 4720",UNII-EQY31RO8HA,UNIIEQY31RO8HA,EQY31RO8HA,CHEBI:90295,C17H14ClF2N3O3S,"a,a-dimethoxytoluene","a,adimethoxytoluene",PubChem19346,3c4c,MLS006010065,SCH
EMBL133733,GTPL5703,CHEMBL1230020,BDBM25617,AMY2871,DTXSID10238711,EX-A186,EXA186,SYN1069,HMS3244C03,H,T2473,S1152}

> <pdid>
PD003519

> <targets>
{B-Raf,"B-RafV600E kinase Inhibitor"}

> <classes>
{}

> <pubchem_cids>
{24180719}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 14 15  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 C   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  2  1  0
 13 14  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22234

> <plate>
PLATE 004

> <well>
B3

> <supplier_cmpd_name>
Tegafur

> <ctcr_id>
735

> <supplier_cmpd_id>
T1378

> <smiles>
FC1=CN([C@H]2CCCO2)C(=O)NC1=O

> <pd_targets>
{RORC,MAPT,LMNA,AMPC,TYMS}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Other nuclear protein",Enzyme,"Nuclear receptor",Hydrolase,Transferase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 g
roup F","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","2.1.1.- Methyltransferases","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Gene expression (Transcription)","Neuronal System","Cell Cycle","RNA Polymerase II Transcription","Transmission across Chemical Synapses",Mitotic,"Generic Transcription Pathway","Neurotransmitter re
ceptors and postsynaptic signal transmission","M Phase","Mitotic G1 phase and G1/S transition","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Mitotic Met
aphase and Anaphase","G1/S Transition","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation events","Mitotic Anaphase","G1/S-Specific Transcription","Activation of AMPK 
downstream of NMDARs","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{TYMS}

> <broad_moa>
{"thymidylate synthase inhibitor"}

> <synonyms>
{(R)-Tegafur,(R)Tegafur,37076-68-9,37076689,UNII-5317337V7V,UNII5317337V7V,CHEMBL235993,NSC148958,5317337V7V,"2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-","2,4(1H,3H)Pyrimidin
edione, 5fluoro1(tetrahydro2furanyl), (R)",(R)-Ftorafur,(R)Ftorafur,"Ftorafur, (R)-","Ftorafur, (R)","Tegafur, (R)-","Tegafur, (R)",C8H9FN2O3,5-fluoro-1-((2R)-2-oxolanyl)pyrimidine-2,5fluoro1((2R)2oxo
lanyl)pyrimidine2,T1378,"NSC 148958",Tegafur,"FT 207"}

> <pdid>
PD002985

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{288216}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2029    2.9932    0.0000 C   0  0
   -3.9027    2.2457    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 O   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.4007    1.4818    0.0000 C   0  0
  -11.6971    0.7273    0.0000 C   0  0
  -11.6919   -0.7727    0.0000 C   0  0
  -10.3903   -1.5182    0.0000 C   0  0
   -9.0939   -0.7637    0.0000 C   0  0
  -10.3851   -3.0190    0.0000 C   0  0
  -11.6810   -3.7743    0.0000 F   0  0
   -9.0832   -3.7641    0.0000 F   0  0
  -10.3792   -4.5190    0.0000 F   0  0
  -12.9906   -1.5249    0.0000 N   0  3
  -12.9880   -3.0249    0.0000 O   0  5
  -14.2912   -0.7776    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  2  0
  8 30  1  0
 30 31  2  0
 31  5  1  0
M  CHG  2  27   1  28  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22235

> <plate>
PLATE 004

> <well>
B4

> <supplier_cmpd_name>
Andarine

> <ctcr_id>
4597

> <supplier_cmpd_id>
T2108

> <smiles>
CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{AR}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{GTx-007;S-4,GTx007;S4,SCHEMBL2450766,CHEMBL2136499,EBD25520,AKOS026750357,SB19039,DB-014985,DB014985,FT-0653423,FT0653423,FT-0689971,FT0689971,A824970,T2108,S1140,Andarine,"Andarine (GTX-007)"}

> <pdid>
PD005198

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{10343227}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    7.7896    6.0103    0.0000 O   0  0
    7.7874    7.5111    0.0000 C   0  0
    6.4858    8.2566    0.0000 C   0  0
    6.4805    9.7566    0.0000 C   0  0
    7.7770   10.5112    0.0000 N   0  0
    9.0786    9.7657    0.0000 C   0  0
   10.3750   10.5202    0.0000 N   0  0
    9.0838    8.2657    0.0000 C   0  0
   10.3855    7.5203    0.0000 Cl  0  0
    6.4915    3.7571    0.0000 C   0  0
    7.7905    3.0072    0.0000 F   0  0
    5.1925    3.0071    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.4995    3.7442    0.0000 F   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 14  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 22 24  2  0
 24  9  1  0
  5 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 29  4  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22236

> <plate>
PLATE 004

> <well>
B5

> <supplier_cmpd_name>
BMS-777607

> <ctcr_id>
6140

> <supplier_cmpd_id>
T2699

> <smiles>
CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4

> <pd_targets>
{PDGFRA,AXL,FLT3,MET,KDR,KIT,MERTK,TYRO3,LCK,MST1R,NTRK2,RET,NTRK1,AURKB}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Met family",
"Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ret family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family
","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEG
F (vascular endothelial growth factor) receptor family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XIV RTKs: RET"}

> <pathway_reactome>
{Disease,"Signal Transduction","Developmental Biology",Hemostasis,"Cell Cycle","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by Receptor Tyrosine Kinase
s","Nervous system development","Cell surface interactions at the vascular wall","Infectious disease",Mitotic,"Signaling by PDGFR in disease","Signaling by VEGF","Signaling by Insulin receptor","Axon 
guidance","Signaling by KIT in disease","HIV Infection","Signaling by MST1","Signaling by NTRKs","M Phase","Drug resistance of PDGFR mutants","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascad
e","Semaphorin interactions","Drug resistance of KIT mutants","Host Interactions of HIV factors","Signaling by NTRK1 (TRKA)","RET signaling","Mitotic Metaphase and Anaphase","Imatinib-resistant PDGFR 
mutants","IRS-mediated signalling","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","The role of Nef in HIV-1 replication and disease pathogenesi
s","Activation of TRKA receptors","Signalling to ERKs","Mitotic Anaphase","PI3K Cascade","Sema4D mediated inhibition of cell attachment and migration","Nef-mediates down modulation of cell surface rec
eptors by recruiting them to clathrin adapters","NGF-independant TRKA activation","Prolonged ERK activation events","Separation of Sister Chromatids","Nef Mediated CD4 Down-regulation","ARMS-mediated 
activation"}

> <broad_targets>
{AXL,MERTK,MET,MST1R,TYRO3}

> <broad_moa>
{"AXL kinase inhibitor","c-Met inhibitor","FLT3 inhibitor","hepatocyte growth factor receptor inhibitor","macrophage migration inhibiting factor inhibitor","tyrosine kinase inhibitor"}

> <synonyms>
{BMS-777607,BMS777607,1025720-94-8,1025720948,"BMS 777607",1196681-44-3,1196681443,ASLAN-002,ASLAN002,UNII-A3MMS6HDO1,UNIIA3MMS6HDO1,A3MMS6HDO1,"BMS 817378",BMS777606,cc-417,cc417,MLS006010958,C25H19C
lF2N4O4,CHEMBL460702,GTPL7953,SCHEMBL2588311,BDBM28031,CHEBI:91409,DTXSID50145278,EX-A,EXA,T2699,S1561}

> <pdid>
PD010971

> <targets>
{MEK,Axl,c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{24794418}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1944   -3.0088    0.0000 C   0  0
    6.4947   -2.2611    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    6.4900   -5.2665    0.0000 C   0  0
    7.7869   -6.0202    0.0000 F   0  0
    6.4947   -3.7665    0.0000 F   0  0
    7.7913   -4.5204    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  2 11  2  0
 11 12  1  0
 12 13  3  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22237

> <plate>
PLATE 004

> <well>
B6

> <supplier_cmpd_name>
SL-327

> <ctcr_id>
7690

> <supplier_cmpd_id>
T2708

> <smiles>
N\C(Sc1ccc(N)cc1)=C(C#N)/c2ccccc2C(F)(F)F

> <pd_targets>
{MAP2K2,RORC,HSD17B10,JUN,MAPK1,CYP3A4,MAPT,ALOX15,FTL,ALDH1A1,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Other cytosolic protein","Unclassified protein","Epigenetic regulator",Kinase,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Reader,"Protein Kinase","Nuclear hormo
ne receptor subfamily 1","Cytochrome P450 family 3",Bromodomain,"STE protein kinase group","Nuclear hormone receptor subfamily 1 group F","CMGC protein kinase group","Cytochrome P450 family 3A","STE p
rotein kinase STE7 family","Nuclear hormone receptor subfamily 1 group F member 3","CMGC protein kinase MAPK family","Cytochrome P450 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1F. Retinoic acid-re
lated orphans","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CYP3 family",Lipoxygenases,"STE7 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Metabolism,"Immune System","Neuronal System","Vesicle-mediated transport","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcrip
tion","Metabolism of amino acids and derivatives","Innate Immune System","Metabolism of lipids","Transmission across Chemical Synapses","Membrane Trafficking","Biological oxidations","Signaling by NTR
Ks","Generic Transcription Pathway","Branched-chain amino acid catabolism","Toll-like Receptor Cascades","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and pos
tsynaptic signal transmission","trans-Golgi Network Vesicle Budding","Phase I - Functionalization of compounds","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX3","Toll Like Receptor 5 
(TLR5) Cascade","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","Biosynthesis of DPA-derived SPMs","Golgi Associated Vesicle Biogenesis","Ethanol oxidation","
Signalling to ERKs","RUNX3 Regulates Immune Response and Cell Migration","MyD88 cascade initiated on plasma membrane","Biosynthesis of maresins","Post NMDA receptor activation events","Biosynthesis of
 DPAn-3 SPMs","Prolonged ERK activation events","MAP kinase activation","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and res
olvins","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SL327,305350-87-2,305350872,"305350 87 2",SL-327,"SL 327","MEK1/2 Inhibitor",C16H12F3N3S,MFCD06411432,K00090,SCHEMBL570317,SCHEMBL570318,GTPL6008,CHEBI:92211,AOB5954,DTXSID90429549,HMS3229K18,HMS3414
M21,HMS3678M21,HMS3884G03,BCP05310,EX-A1069,EXA1069,EXA106,"EMD 444939",1969,444939}

> <pdid>
PD011155

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{9549284}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -5.8711   -8.4062    0.0000 C   0  0
   -4.8831   -8.5607    0.0000 N   0  0
   -4.3432   -9.9602    0.0000 C   0  0
   -3.9401   -7.3931    0.0000 C   0  0
   -2.4573   -7.6249    0.0000 C   0  0
   -1.5144   -6.4573    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 N   0  0
    2.9334   -7.1466    0.0000 C   0  0
    4.4158   -7.3753    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 S   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -5.2015   -2.2290    0.0000 C   0  0
   -6.1375   -1.0569    0.0000 F   0  0
   -5.5666   -3.1600    0.0000 F   0  0
   -6.6847   -2.4533    0.0000 F   0  0
    0.9077   -5.5197    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 17  1  0
 28 29  2  0
 29 14  1  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 12 34  2  0
 34  7  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22238

> <plate>
PLATE 004

> <well>
B7

> <supplier_cmpd_name>
MLN0905

> <ctcr_id>
4093

> <supplier_cmpd_id>
T2704

> <smiles>
CN(C)CCCc1cnc(C)c(Nc2ncc3CC(=S)Nc4cc(ccc4c3n2)C(F)(F)F)c1

> <pd_targets>
{PLK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase PLK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Polo-like kinase (PLK) family"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MLN0905,1228960-69-7,1228960697,MLN-0905,"MLN 0905",GTPL9402,SCHEMBL2255230,CHEMBL1945805,C24H25F3N6S,DTXSID30673165,BCP05348,EX-A2105,EXA2105,2556AH,NSC767470,s2898,ZINC82157362,AKOS026750606,CCG-26
9593,CCG269593,CS-1081,CS1081,NSC-767470,PB23134,QC-9272,QC9272,"compound 12c (PMID: 220706",T2704,S2898}

> <pdid>
PD012637

> <targets>
{PLK}

> <classes>
{}

> <pubchem_cids>
{46235922}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 N   0  0
   -1.2955   -5.2529    0.0000 C   0  0
   -2.5939   -6.0054    0.0000 C   0  0
   -2.5893   -7.5054    0.0000 C   0  0
   -3.8859   -8.2595    0.0000 N   0  0
   -5.1873   -7.5137    0.0000 C   0  0
   -5.1921   -6.0137    0.0000 C   0  0
   -3.8955   -5.2596    0.0000 C   0  0
   -3.9003   -3.7587    0.0000 C   0  0
   -5.2013   -3.0121    0.0000 F   0  0
   -2.6034   -3.0050    0.0000 F   0  0
   -3.9044   -2.2587    0.0000 F   0  0
   -6.4840   -8.2678    0.0000 N   0  0
    0.0048   -6.0009    0.0000 N   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 N   0  0
    2.6035   -5.9971    0.0000 N   0  0
    2.6084   -7.4972    0.0000 C   0  0
    3.9098   -8.2430    0.0000 C   0  0
    5.2064   -7.4889    0.0000 O   0  0
    5.2017   -5.9889    0.0000 C   0  0
    3.9002   -5.2430    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13 20  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22239

> <plate>
PLATE 004

> <well>
B8

> <supplier_cmpd_name>
PI3K-IN-2

> <ctcr_id>
12869

> <supplier_cmpd_id>
T2265

> <smiles>
C1COCCN1c1nc(c2cnc(cc2C(F)(F)F)N)nc(n1)N1CCOCC1

> <pd_targets>
{PI4KB,PIK3C2B,MTOR,PIK3C3,PIK3CD,PIK3CG,PIK3CA,PIK3CB,PRKDC,PIK3R1,MLST8,RPTOR,MAPKAP1,RICTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"1-phosphatidylinositol 4-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related 
kinases (PIKK) family","Phosphatidylinositol 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","FRAP subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Signal Transduction","Immune System",Disease,"Metabolism of lipids","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Cytokine 
Signaling in Immune system","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","Phospholipid metabolism","Generic Transcription Pathway","Signali
ng by Insulin receptor","Signaling by Interleukins","Signaling by FGFR in disease","Cytosolic sensors of pathogen-associated DNA","PI Metabolism","Transcriptional Regulation by TP53","Insulin receptor
 signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Signaling by FGFR1 in disease","STING mediated induction of host immune responses","Synthesis of PIPs at the Golgi membrane","S
ynthesis of PIPs at the plasma membrane","Regulation of TP53 Activity","IRS-mediated signalling","Interleukin receptor SHC signaling","FGFR1 mutant receptor activation","IRF3-mediated induction of typ
e I IFN","Regulation of TP53 Expression and Degradation","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Degradation"}

> <broad_targets>
{}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{I3KIN,Bimiralisib,PQR309,1225037-39-7,1225037397,PI3K-IN-2,PI3KIN2,PQR-309,"Bimiralisib free base","5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine","5(4,6dimorpholino1,3,5
triazin2yl)4(trifluoromethyl)pyridin2amine",NCB5,UNII-6Z3QHB00LB,UNII6Z3QHB00LB,6Z3QHB00LB,CHEMBL4084907,"1225037-39-7 (free base)","1225037397 (free base)","Bimiralisib (PQR309)",T2265}

> <pdid>
PD049358

> <targets>
{pPKB,pS6}

> <classes>
{Others,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{58507717}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10  5  1  0
  9 11  1  0
  8 12  1  0
 12 13  3  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  4 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22240

> <plate>
PLATE 004

> <well>
B9

> <supplier_cmpd_name>
BQU57

> <ctcr_id>
13073

> <supplier_cmpd_id>
T2267

> <smiles>
Cc1nn(c2c1C(C(=C(O2)N)C#N)c1ccc(cc1)C(F)(F)F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BQU57,1637739-82-2,1637739822,BQU-57,C16H13F3N4O,"BQU 57",CHEMBL3927655,SCHEMBL17422155,AOB6979,SYN5161,BCP16865,EX-A2352,EXA2352,MFCD28902198,s7607,AKOS026750401,CCG-267849,CCG267849,CS-5110,CS5110,
NCGC00378431-01,NCGC0037843101,NCGC00378431-08,NCGC0037843108,NCGC00378431-09,NCGC0037843109,AS-16521,AS16521,HY-12875,HY12875,T2267}

> <pdid>
PD012801

> <targets>
{Ral}

> <classes>
{Others}

> <pubchem_cids>
{77845606}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 N   0  0
   -9.0685   -5.2804    0.0000 C   0  0
  -10.3623   -6.0394    0.0000 C   0  0
  -10.3519   -7.5394    0.0000 C   0  0
   -9.0477   -8.2804    0.0000 C   0  0
   -9.0342   -9.7812    0.0000 O   0  0
   -7.7283  -10.5207    0.0000 C   0  0
   -7.7126  -12.0206    0.0000 N   0  0
   -6.4058  -12.7571    0.0000 C   0  0
   -5.1147  -11.9937    0.0000 N   0  0
   -5.1302  -10.4938    0.0000 C   0  0
   -3.8399   -9.7272    0.0000 N   0  0
   -3.8576   -8.2265    0.0000 C   0  0
   -5.1656   -7.4923    0.0000 O   0  0
   -2.5673   -7.4600    0.0000 C   0  0
   -1.9094   -6.1998    0.0000 C   0  0
   -1.1461   -7.4910    0.0000 C   0  0
   -6.4370   -9.7573    0.0000 C   0  0
   -7.7539   -7.5214    0.0000 C   0  0
   -7.7643   -6.0214    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -3.9101    3.7471    0.0000 F   0  0
   -6.5079    3.7368    0.0000 F   0  0
   -5.2119    4.4917    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  2  0
 31 20  1  0
 18 32  1  0
 32 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  8 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22241

> <plate>
PLATE 004

> <well>
B10

> <supplier_cmpd_name>
WS3

> <ctcr_id>
11525

> <supplier_cmpd_id>
T2055

> <smiles>
CN1CCN(Cc2c(cc(NC(=O)Nc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)C(F)(F)F)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1421227-52-2,1421227522,WS3,"beta cell proliferation agonist WS3",C28H30F3N7O3,SCHEMBL21939208,AOB4292,SYN5043,BCP10968,EX-A2181,EXA2181,2804AH,MFCD26142950,s7441,AKOS026750330,ZINC207333873,CCG-2700
90,CCG270090,CS-3448,CS3448,NCGC00347958-01,NCGC0034795801,NCGC00347958-08,NCGC0034795808,AC-33127,AC33127,AK175593,AS-16409,AS16409,D,T2055}

> <pdid>
PD012848

> <targets>
{"ErbB3-Binding Protein-1 (EBP1)","I¦ÊB kinase"}

> <classes>
{Angiogenesis,NF-¦ªb,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{72551586}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.9525    2.6576    0.0000 C   0  0
   -4.4525    2.6605    0.0000 C   0  0
   -6.4991    0.7403    0.0000 C   0  0
   -6.4960   -0.7597    0.0000 O   0  0
   -7.8006    1.4876    0.0000 N   0  0
   -9.0991    0.7350    0.0000 C   0  0
   -9.0935   -0.7651    0.0000 C   0  0
  -10.3897   -1.5200    0.0000 C   0  0
  -10.3840   -3.0200    0.0000 F   0  0
  -11.6916   -0.7749    0.0000 C   0  0
  -12.9900   -1.5275    0.0000 O   0  0
  -14.2915   -0.7802    0.0000 C   0  0
  -15.5904   -1.5305    0.0000 C   0  0
  -16.8897   -0.7809    0.0000 C   0  0
  -18.1908   -1.5291    0.0000 N   0  0
  -19.4897   -0.7772    0.0000 C   0  0
  -19.4875    0.7228    0.0000 O   0  0
  -20.7907   -1.5254    0.0000 C   0  0
  -22.2116   -1.4802    0.0000 C   0  0
  -21.4611   -2.7790    0.0000 C   0  0
  -16.8902    0.7191    0.0000 N   0  0
  -15.5914    1.4695    0.0000 C   0  0
  -14.2921    0.7199    0.0000 C   0  0
  -11.6972    0.7251    0.0000 C   0  0
  -10.4010    1.4800    0.0000 C   0  0
  -10.4067    2.9800    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 27  1  0
 23 30  2  3
 30 31  1  0
 31 32  2  3
 32 21  1  0
 19 33  1  0
 33 34  2  3
 34 15  1  0
 34 35  1  0
  5 36  1  0
 36 37  2  3
 37  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22242

> <plate>
PLATE 004

> <well>
B11

> <supplier_cmpd_name>
Altiratinib

> <ctcr_id>
12165

> <supplier_cmpd_id>
T2054

> <smiles>
FC1=CC=C(NC(=O)C2(CC2)C(=O)NC2=CC(F)=C(OC3=CC(NC(=O)C4CC4)=NC=C3)C=C2F)C=C1

> <pd_targets>
{NTRK3,NTRK1,MET,TEK,NTRK2,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Trk family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase VEGFR 
family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type VII RTKs: Neurotrophin receptor/Trk family","Type X RTKs: HGF (hepatocyte growth fact
or) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","MAPK family signaling cascades","Signaling by NTRKs","Axon guidance","MAPK1/MAPK3 
signaling","Signaling by VEGF","Signaling by NTRK3 (TRKC)","Signaling by NTRK1 (TRKA)","Semaphorin interactions","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Activated NTRK3 signals through PI3K",
"Signalling to ERKs","Sema4D in semaphorin signaling","Activation of TRKA receptors","VEGFR2 mediated cell proliferation","Prolonged ERK activation events","Sema4D mediated inhibition of cell attachme
nt and migration","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{KDR,MET,TEK}

> <broad_moa>
{"MET inhibitor","VEGFR inhibitor"}

> <synonyms>
{Altiratinib,1345847-93-9,1345847939,DCC-2701,DCC2701,DP-5164,DP5164,"Altiratinib (USAN)",UNII-T678746713,UNIIT678746713,T678746713,Altiratinib;DCC2701,Altiratinib(DCC-2701),Altiratinib(DCC2701),SCHEM
BL139906,GTPL9174,CHEMBL3545365,DCC-270,DCC270,EX-A902,EXA902,AOB87118,BCP15682,HY-B0791,HYB0791,BDBM50193395,MFCD289006,T2054}

> <pdid>
PD050156

> <targets>
{c-Met,Tie-2,VEGFR,c-Met/HGFR,FLT3,Trk Receptor}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{54576299}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0  1  0  0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0098    0.0000 C   0  0
   -3.9700   -3.8674    0.0000 O   0  0
   -4.4309   -5.2948    0.0000 N   0  0
   -5.9309   -5.2977    0.0000 C   0  0
   -6.3971   -3.8719    0.0000 N   0  0
   -6.8107   -6.5134    0.0000 C   0  0
   -6.3036   -7.9199    0.0000 C   0  0
   -7.2720   -9.0654    0.0000 C   0  0
   -8.7482   -8.7996    0.0000 C   0  0
   -9.7166   -9.9452    0.0000 F   0  0
   -9.2561   -7.3882    0.0000 C   0  0
   -8.2878   -6.2426    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
 14 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22243

> <plate>
PLATE 004

> <well>
C2

> <supplier_cmpd_name>
ADX 47273

> <ctcr_id>
7228

> <supplier_cmpd_id>
T2053

> <smiles>
Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4

> <pd_targets>
{GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM5}

> <broad_moa>
{"glutamate receptor modulator"}

> <synonyms>
{DX4727,ADX-47273,ADX47273,851881-60-2,851881602,"ADX 47273",UNII-4C4P7L0W63,UNII4C4P7L0W63,CHEMBL381055,4C4P7L0W63,cc-252,cc252,SCHEMBL193680,GTPL1420,AOB2848,DTXSID80234386,HMS3884J14,BCP03476,EX-A1
123,EXA1123,ZINC9576498,ABP001172,BDBM50187649,MFCD17167026,s2690,AKOS027255083,ACN-001372,ACN001372,B,T2053,S2690}

> <pdid>
PD010885

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{11383075}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 N   0  0
   -7.7802   -3.0220    0.0000 C   0  0
   -6.4773   -3.7652    0.0000 O   0  0
   -9.0758   -3.7796    0.0000 C   0  0
   -9.0685   -5.2804    0.0000 C   0  0
  -10.3623   -6.0394    0.0000 C   0  0
  -10.3519   -7.5394    0.0000 C   0  0
   -9.0477   -8.2804    0.0000 C   0  0
   -9.0342   -9.7812    0.0000 O   0  0
   -7.7283  -10.5207    0.0000 C   0  0
   -7.7126  -12.0206    0.0000 N   0  0
   -6.4058  -12.7571    0.0000 C   0  0
   -5.1147  -11.9937    0.0000 N   0  0
   -5.1302  -10.4938    0.0000 C   0  0
   -3.8399   -9.7272    0.0000 N   0  0
   -3.8576   -8.2265    0.0000 C   0  0
   -5.1656   -7.4923    0.0000 O   0  0
   -2.5673   -7.4600    0.0000 C   0  0
   -1.9094   -6.1998    0.0000 C   0  0
   -1.1461   -7.4910    0.0000 C   0  0
   -6.4370   -9.7573    0.0000 C   0  0
   -7.7539   -7.5214    0.0000 C   0  0
   -7.7643   -6.0214    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.2060    2.9917    0.0000 C   0  0
   -3.9101    3.7471    0.0000 F   0  0
   -6.5079    3.7368    0.0000 F   0  0
   -5.2119    4.4917    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 24 31  2  0
 31 20  1  0
 18 32  1  0
 32 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  8 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22244

> <plate>
PLATE 004

> <well>
C3

> <supplier_cmpd_name>
WS6

> <ctcr_id>
11526

> <supplier_cmpd_id>
T2106

> <smiles>
CN1CCN(Cc2c(cc(NC(=O)Cc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)C(F)(F)F)CC1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1421227-53-3,1421227533,WS6,C29H31F3N6O3,CHEMBL3633033,SCHEMBL21939207,"WS-6;WS 6","WS6;WS 6",AOB4296,SYN5114,BCP10967,EX-A2182,EXA2182,2805AH,MFCD26793882,AKOS026750355,ZINC205669012,CCG-270085,CCG2
70085,CS-3447,CS3447,NCGC00384169-08,NCGC0038416908,AC-33128,AC33128,AK340963,AS-16478,AS16478,DA-45012,DA45012,HY-12461,HY12461,B4880,FT-0745267,FT0745267,T2106}

> <pdid>
PD012849

> <targets>
{ErbB3-Binding Protein-1 (EBP2),I¦ÊB kinase,Others}

> <classes>
{Angiogenesis,NF-¦ªb,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Others}

> <pubchem_cids>
{71566751}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    7.7833   -6.0152    0.0000 F   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1855   -6.0062    0.0000 F   0  0
    6.4818   -6.7605    0.0000 F   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6913    4.0797    0.0000 C   0  0
    0.2289    5.5067    0.0000 F   0  0
    2.1583    3.7671    0.0000 F   0  0
    1.6957    5.1938    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22245

> <plate>
PLATE 004

> <well>
C4

> <supplier_cmpd_name>
GS967

> <ctcr_id>
12276

> <supplier_cmpd_id>
T2049

> <smiles>
FC(F)(F)Oc1ccc(cc1)c1cn2c(cc1)nnc2C(F)(F)F

> <pd_targets>
{SCN1A,SCN2A,SCN5A}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","L1CAM interactions","Interaction between L1 and Ankyrins"}

> <broad_targets>
{}

> <broad_moa>
{"voltage-gated sodium channel blocker"}

> <synonyms>
{GS967,1262618-39-2,1262618392,GS-967,CHEMBL3809595,GS-458967,GS458967,SCHEMBL937066,GTPL9858,EX-A652,EXA652,HMS3886A19,AOB87332,BCP14893,BDBM50173134,MFCD28385879,s5274,AKOS026750327,ZINC114879021,CC
G-267995,CCG267995,CS-3791,CS3791,NCGC00408812-01,NCGC0040881201,AK204881,AS-35319,AS35319,HY-12593,HY12593,GS967(GS-458967),GS967(GS458967),T2049}

> <pdid>
PD012832

> <targets>
{late?INa?,isolated hearts,late?INa?,ventricular myocytes,Sodium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{58118983}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -5.1968   -1.5004    0.0000 C   0  0
   -6.6177   -1.4570    0.0000 C   0  0
   -5.8657   -2.7548    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6005   -2.9949    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    5.2089   -5.9859    0.0000 I   0  0
    2.6108   -5.9949    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.0128   -6.0039    0.0000 F   0  0
   -2.5981    3.0007    0.0000 C   0  0
   -1.3003    3.7529    0.0000 C   0  0
   -1.3026    5.2529    0.0000 C   0  0
   -2.6029    6.0009    0.0000 C   0  0
   -3.9007    5.2488    0.0000 C   0  0
   -5.2032    5.9944    0.0000 N   0  0
   -6.5007    5.2401    0.0000 C   0  0
   -6.4957    3.7401    0.0000 C   0  0
   -7.8025    5.9854    0.0000 O   0  0
   -3.8983    3.7488    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
 16  6  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
  7 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  2  0
 36 27  1  0
  5 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22246

> <plate>
PLATE 004

> <well>
C5

> <supplier_cmpd_name>
Trametinib

> <ctcr_id>
311

> <supplier_cmpd_id>
T2125

> <smiles>
CN1C(=O)C(=C2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)c5cccc(NC(C)=O)c5)C

> <pd_targets>
{MAP2K1,MAP2K2,ABCB1,BRAF}

> <pathway_gtopdb>
{Enzyme,Transporter,Kinase,"Primary active transporter","Protein Kinase","ATP-binding cassette","STE protein kinase group","ABCB subfamily","TKL protein kinase group","STE protein kinase STE7 family",
"TKL protein kinase RAF family"}

> <pathway_chembl>
{Enzymes,Transporters,Receptors,"Kinases (EC 2.7.x.x)","ATP-binding cassette transporter family","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","ABCB subfam
ily","Receptor kinases","STE7 family","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by Receptor Tyrosine Kinases","Abacavir transport and metabolism","Signaling by NTRKs","Abacavir transmembrane transport","Signaling by NTRK1 (TRKA)","Sign
alling to ERKs","Prolonged ERK activation events","Frs2-mediated activation","ARMS-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Trametinib,871700-17-3,871700173,GSK1120212,Mekinist,GSK-1120212,"JTP 74057",JTP-74057,JTP74057,"GSK 1120212","Trametinib (GSK1120212)",GSK212,UNII-33E86K87QN,UNII33E86K87QN,TMT212,CHEBI:75998,TMT-21
2,33E86K87QN,"Trametinib (USAN:INN)",trametinibum,QOM,"Trametinib (USAN)",T2125,758246,S2673,trametinib,"GSK1120212 (Trametinib)"}

> <pdid>
PD003250

> <targets>
{MEK}

> <classes>
{MAPK,"Kinase inhibitor"}

> <pubchem_cids>
{11707110}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    6.4978   -8.2349    0.0000 C   0  0
    7.7979   -7.4868    0.0000 O   0  0
    7.8010   -5.9859    0.0000 C   0  0
    9.1001   -5.2359    0.0000 C   0  0
    9.1000   -3.7359    0.0000 C   0  0
    7.8010   -2.9858    0.0000 N   0  0
    6.5020   -3.7359    0.0000 C   0  0
    6.5020   -5.2359    0.0000 C   0  0
    7.7980   -1.4850    0.0000 C   0  0
    9.0957   -0.7328    0.0000 O   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    6.4920    0.7636    0.0000 C   0  0
    7.7884    1.5181    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
 25 20  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 11  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22247

> <plate>
PLATE 004

> <well>
C6

> <supplier_cmpd_name>
AZD2461

> <ctcr_id>
2440

> <supplier_cmpd_id>
T2484

> <smiles>
COC1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F

> <pd_targets>
{PARP1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"Infectious disease","Influenza Infection","Influenza Viral RNA Transcription and Replication","vRNA Synthesis"}

> <broad_targets>
{}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{AZD2461,1174043-16-3,1174043163,"1174043 16 3",AZD-2461,"AZD 2461",4-(4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalazin-1(2H)-one,4(4fluoro3(4methoxypiperidine1carbonyl)benzyl)phthalazin1(
2H)one,"4 (4 fluoro 3 (4 methoxypiperidine 1 car",T2484,S7029}

> <pdid>
PD010646

> <targets>
{PARP}

> <classes>
{"DNA Damage"}

> <pubchem_cids>
{44199317}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
   -5.2381   11.9898    0.0000 C   0  0
   -5.2308   10.4899    0.0000 O   0  0
   -3.9278    9.7450    0.0000 C   0  0
   -3.9204    8.2442    0.0000 C   0  0
   -2.6175    7.4994    0.0000 O   0  0
   -2.6101    5.9986    0.0000 C   0  0
   -1.3089    5.2523    0.0000 C   0  0
   -1.3046    3.7523    0.0000 C   0  0
   -2.6015    2.9986    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1821   -3.0099    0.0000 N   0  0
   -3.8787   -3.7540    0.0000 C   0  0
   -3.8682   -5.2539    0.0000 C   0  0
   -2.5640   -5.9949    0.0000 C   0  0
   -1.2702   -5.2360    0.0000 C   0  0
   -1.2805   -3.7360    0.0000 C   0  0
    0.0124   -2.9739    0.0000 N   0  0
   -0.0001   -1.4732    0.0000 C   0  0
   -1.3056   -0.7345    0.0000 O   0  0
    1.2929   -0.7111    0.0000 C   0  0
    1.2804    0.7888    0.0000 C   0  0
   -2.5847   -2.9950    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 N   0  0
   -3.9027    3.7449    0.0000 C   0  0
   -3.9070    5.2449    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 22 28  2  0
 28 18  1  0
 16 29  2  0
 29 11  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22248

> <plate>
PLATE 004

> <well>
C7

> <supplier_cmpd_name>
Spebrutinib

> <ctcr_id>
4408

> <supplier_cmpd_id>
T2603

> <smiles>
COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1

> <pd_targets>
{TEC,BTK,YES1,LYN,BMX,JAK3,EGFR,TXK,ITK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Tec family","Tyrosine protein kinase Src family","Tyrosine protein kinase JakA family","Tyrosine protein kinase EGFR 
family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Tec family","Src family","Janus kinase (JakA) fami
ly","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System",Disease,Metabolism,"Signal Transduction","Cytokine Signaling in Immune system","Infectious disease","Metabolism of lipids","Signaling by GPCR","Innate Immune System","Adaptive Immune 
System","Signaling by Interleukins","Leishmania infection","Phospholipid metabolism","GPCR downstream signalling","Fc epsilon receptor (FCERI) signaling","TCR signaling",Interleukin-3,"Interleukin-5 a
nd GM-CSF signaling","Parasite infection","Leishmania parasite growth and survival","PI Metabolism","Interleukin-2 family signaling","G alpha (q) signalling events","FCERI mediated Ca+2 mobilization",
"Generation of second messenger molecules","Leishmania phagocytosis","Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of PIPs at the plasma membrane","Interleukin-15 sig
naling","Gastrin-CREB signalling pathway via PKC and MAPK","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin"}

> <broad_targets>
{BTK,YES1}

> <broad_moa>
{"Bruton's tyrosine kinase (BTK) inhibitor"}

> <synonyms>
{AVL-292,AVL292,spebrutinib,1202757-89-8,1202757898,cc-292,cc292,UNII-DRU6NG543J,UNIIDRU6NG543J,"Spebrutinib (AVL-292)","Spebrutinib (AVL292)",DRU6NG543J,"AVL 292","CC-292 (AVL-292)","CC292 (AVL292)",
"Btk inhibitor CC-292","Btk inhibitor CC292","Spebrutinib (USAN:INN)","Spebrutinib (USAN/INN)",SCHEMBL626216,GTPL7837,CHEMBL3301625,AMY9065,EX-A,EXA,T2603,S7173,Spebrutinib}

> <pdid>
PD003243

> <targets>
{BTK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{59174488}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    9.3115   -5.7088    0.0000 C   0  0
    8.5637   -7.0091    0.0000 C   0  0
    9.3164   -8.3066    0.0000 N   0  0
    7.0629   -7.0113    0.0000 C   0  0
    6.3152   -8.3117    0.0000 O   0  0
    6.3098   -5.7131    0.0000 O   0  0
    4.8090   -5.7153    0.0000 C   0  0
    4.0613   -7.0156    0.0000 C   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -7.9161    1.2320    0.0000 N   0  0
   -8.8020    0.0215    0.0000 C   0  0
  -10.3020    0.0267    0.0000 C   0  0
   -7.9245   -1.1951    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2059   -2.9909    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6923   -4.0811    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
 28 29  1  0
 17 30  1  0
 30 13  1  0
 30 31  2  0
 31 11  1  0
 31 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22249

> <plate>
PLATE 004

> <well>
C8

> <supplier_cmpd_name>
Brivanib Alaninate

> <ctcr_id>
5616

> <supplier_cmpd_id>
T2576

> <smiles>
CC(N)C(=O)OC(C)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C

> <pd_targets>
{FLT1,FLT4,KDR,FGFR1,FGFR2,FGFR3,FGFR4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{FGFR3}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{SCHEMBL2263525,HMS3651K03,AKOS026750544,NCGC00389340-01,NCGC0038934001,DB-073559,DB073559,FT-0663602,FT0663602,T2576,S1138,"Brivanib Alaninate","Brivanib alaninate (BMS-582664)","Brivanib Alaninate (
BMS-582664)"}

> <pdid>
PD011119

> <targets>
{VEGFR,FGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{22508903}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    8.8671    7.0482    0.0000 N   0  0
    7.4093    6.6952    0.0000 C   0  0
    6.9849    5.2556    0.0000 C   0  0
    8.0193    4.1692    0.0000 O   0  0
    5.5263    4.9023    0.0000 N   0  0
    5.1019    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 C   0  0
   -5.1962    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2996   -4.8254    0.0000 F   0  0
    3.9242   -5.8772    0.0000 F   0  0
    5.4155   -6.0369    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
 21 30  2  0
 30 17  1  0
 14 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22250

> <plate>
PLATE 004

> <well>
C9

> <supplier_cmpd_name>
Osu-03012

> <ctcr_id>
5641

> <supplier_cmpd_id>
T2466

> <smiles>
NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F

> <pd_targets>
{PDPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase PDK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","PDK1 family"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{PDPK1}

> <broad_moa>
{"phosphoinositide dependent kinase inhibitor"}

> <synonyms>
{"SU03012 (AR12",OSU-03012,OSU03012,742112-33-0,742112330,AR-12,AR12,"OSU 03012","OSU-03012 (AR-12)","OSU03012 (AR12)","PDK1 inhibitor AR-12","PDK1 inhibitor AR12",UNII-EX3O2Q61UV,UNIIEX3O2Q61UV,"AR 1
2",EX3O2Q61UV,CHEMBL1650595,"742112-33-0 (free base)","742112330 (free base)","AR-12 (OSU-03012)","AR12 (OSU03012)",PubChem22592,MLS006010170,SCHEMBL570472,GTPL8005,T2466,S1106,Osu-03012}

> <pdid>
PD011134

> <targets>
{PDK-1}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{10027278}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 O   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 C   0  0
   -5.8603    7.2642    0.0000 C   0  0
   -6.6103    5.9651    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 I   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0130    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 14 24  2  0
 24  2  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22251

> <plate>
PLATE 004

> <well>
C10

> <supplier_cmpd_name>
CI-1040

> <ctcr_id>
6788

> <supplier_cmpd_id>
T2443

> <smiles>
Fc1ccc(C(=O)NOCC2CC2)c(Nc3ccc(I)cc3Cl)c1F

> <pd_targets>
{MAP2K1,CSNK2A1,PDGFRB,CAMK2A,MAP2K2,RAF1,AURKC,CSNK2A2,CSNK2A3,CSNK2B}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","TKL protein kinase group","STE protein kinase STE7 family
","Other protein kinase CK2 family","Tyrosine protein kinase PDGFR family","CAMK protein kinase CAMK2 family","TKL protein kinase RAF family","Other protein kinase AUR family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kina
ses","STE7 family","Other protein kinases","TK: Tyrosine kinase","CAMK2 family","TKL: Tyrosine kinase-like","Casein kinase 2 (CK2) family","Receptor tyrosine kinases (RTKs)","RAF family","Aurora kinas
e (Aur) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Neuronal System","Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Tr
ansmission across Chemical Synapses","MAPK family signaling cascades","Signaling by NTRKs","Generic Transcription Pathway","PIP3 activates AKT signaling","Neurotransmitter receptors and postsynaptic s
ignal transmission","MAPK1/MAPK3 signaling","Signaling by NTRK1 (TRKA)","Transcriptional Regulation by TP53","Negative regulation of the PI3K/AKT network","Activation of NMDA receptors and postsynapti
c events","RAF/MAP kinase cascade","Signalling to ERKs","Regulation of TP53 Activity",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Post NMDA receptor activation events","Negative regulation of MA
PK pathway","Prolonged ERK activation events","Regulation of TP53 Activity through Phosphorylation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Negative feedbac
k regulation of MAPK pathway","Frs2-mediated activation","Ras activation upon Ca2+ influx through NMDA receptor"}

> <broad_targets>
{MAP2K1,MAP3K1,MAP3K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{"I1040 (PD184352",212631-79-3,212631793,CI-1040,CI1040,PD184352,"PD 184352",PD-184352,"2-(2-chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide","2(2chloro4iodophenylamino)N(cyclop
ropylmethoxy)3,4difluorobenzamide","PD184352 (CI-1040)","PD184352 (CI1040)","CI 1040",2-(2-chloro-4-iodophenylamino)-N-cyclopropylmethoxy-3,2(2chloro4iodophenylamino)Ncyclopropylmethoxy3,4-difluorobe,
4difluorobe,T2443,S1020,"CI-1040 (PD184352)"}

> <pdid>
PD011192

> <targets>
{MEK}

> <classes>
{}

> <pubchem_cids>
{6918454}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 S   0  0
   -2.6016   -2.9971    0.0000 O   0  0
   -1.3015   -2.2494    0.0000 O   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0095   -6.0029    0.0000 C   0  0
   -0.0126   -7.5029    0.0000 C   0  0
   -1.3132   -8.2502    0.0000 C   0  0
   -2.6106   -7.4975    0.0000 C   0  0
   -2.6076   -5.9975    0.0000 C   0  0
   -1.3162   -9.7502    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6936    4.0776    0.0000 C   0  0
    2.1611    3.7632    0.0000 C   0  0
    3.1679    4.8762    0.0000 C   0  0
    4.6346    4.5620    0.0000 O   0  0
    2.7072    6.3037    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  4 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24  3  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22252

> <plate>
PLATE 004

> <well>
C11

> <supplier_cmpd_name>
Ramatroban

> <ctcr_id>
11203

> <supplier_cmpd_id>
T2396

> <smiles>
C1Cc2c(C[C@@H]1NS(=O)(=O)c1ccc(cc1)F)c1ccccc1n2CCC(=O)O

> <pd_targets>
{PTGDR2,CYP2C9,TBXA2R,PTGDR,ABCB11}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,Transporter,"Family A G protein-coupled receptor","Cytochrome P450","Primary active transporter","Small molecule receptor (family A GPCR)","Cytochrome P450 family 2","ATP-b
inding cassette","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2C","ABCB subfamily","Prostanoid receptor","Cytochrome P450 2C9"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"G protein-coupled receptors","Cytochrome P450","ATP-binding cassette transporter family","Prostanoid receptors","CYP2 family: drug metabolising subset","ABCB subfamily
"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Signaling by GPCR","Biological oxidations","Infectious disease","Metabolism of lipids","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania infection","Metabolism of steroids","Class A/1 (Rhodopsin-like receptors)","Cytochrome P450 - arranged by substrate type","Leishmania parasite growth and survival","Bile acid and bile salt meta
bolism","Eicosanoid ligand-binding receptors",Xenobiotics,"Anti-inflammatory response favouring Leishmania parasite infection","Synthesis of bile acids and bile salts","Prostanoid ligand receptors","C
YP2E1 reactions","ADORA2B mediated anti-inflammatory cytokines production","Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol"}

> <broad_targets>
{PTGDR2,TBXA2R}

> <broad_moa>
{"prostanoid receptor antagonist"}

> <synonyms>
{Ramatroban,116649-85-5,116649855,Baynas,"BAY u3405","Bay u 3405",Bay-u-3405,Bayu3405,"BAY-u 3405","BAYu 3405",UNII-P1ALI72U6C,UNIIP1ALI72U6C,P1ALI72U6C,CHEMBL361812,NCGC00167519-01,NCGC0016751901,"EN
 137774",EN-137774,EN137774,"Bay u 3406","Bay u-3405","Bay u3405",DSSTox_CID_26685,DSSToxCID26685,DSSTox-CID-26685,"DSSTox CID 26685",DSSTox_RID_81819,DSSToxRID81819,DSSTox-RID-81819,"DSSTox RID 81819
",DSSTox_GSID_46685,DSSToxGSID46685,DSSTox-GSID-46685,"DSSTox GSID 46685",(3H)ramat,T2396}

> <pdid>
PD012103

> <targets>
{CRTh2,TXA2R}

> <classes>
{Endocrinology/Hormones,Metabolism}

> <pubchem_cids>
{123879}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 39  0  0  0  0            999 V2000
    2.8168    0.1000    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -3.3371   -5.2929    0.0000 C   0  0
   -1.8371   -5.2877    0.0000 N   0  0
   -1.3786   -3.8595    0.0000 N   0  0
   -4.2150   -6.5101    0.0000 C   0  0
   -5.4726   -7.1644    0.0000 C   0  0
   -4.1825   -7.9296    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    5.3712   -0.4376    0.0000 C   0  0
    5.6766    1.0310    0.0000 O   0  0
    6.4913   -1.4365    0.0000 N   0  0
    7.9168   -0.9668    0.0000 C   0  0
    9.0377   -1.9636    0.0000 C   0  0
   10.4614   -1.4913    0.0000 C   0  0
   10.7643   -0.0222    0.0000 C   0  0
   12.1880    0.4501    0.0000 F   0  0
    9.6434    0.9746    0.0000 N   0  0
    8.2197    0.5023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 21  1  0
 14 24  2  0
 24  7  1  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22253

> <plate>
PLATE 004

> <well>
D2

> <supplier_cmpd_name>
BMS-754807

> <ctcr_id>
4392

> <supplier_cmpd_id>
T2349

> <smiles>
CC1(CCCN1c2nn3cccc3c(Nc4cc([nH]n4)C5CC5)n2)C(=O)Nc6ccc(F)nc6

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MS75480,SCHEMBL14860927,AKOS026750442,NCGC00389276-02,NCGC0038927602,DB-058305,DB058305,FT-0685177,FT0685177,S1124,BMS-754807}

> <pdid>
PD063338

> <targets>
{"Trk receptor",IGF-1R,c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{71548617}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 21 23  0  0  1  0            999 V2000
    3.8623   -0.7303    0.0000 F   0  0
    2.5636    0.0202    0.0000 C   0  0
    3.8630    0.7695    0.0000 F   0  0
    2.5646    1.5202    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 Cl  0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2641   -2.2299    0.0000 C   0  0
    1.2655   -3.7307    0.0000 C   0  0
    1.2669   -5.2315    0.0000 C   0  0
    0.5181   -6.4397    0.0000 C   0  0
    2.0181   -6.4383    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16  5  1  0
 16 10  1  0
  5 17  1  1
 17 18  3  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22254

> <plate>
PLATE 004

> <well>
D3

> <supplier_cmpd_name>
Efavirenz

> <ctcr_id>
1315

> <supplier_cmpd_id>
T2393

> <smiles>
FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3

> <pd_targets>
{"REVERSE TRANSCRIPTASE",POL,FTL,MAPK1,NPSR1,RORC,CYP3A4,MAPT,ENV}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Membrane receptor","Transcription factor","Other cytosolic protein","Surface antigen",Hydrolase,Kinase,"Family A G protein-coupled receptor","Nuclear receptor","Cytochr
ome P450","Protein Kinase","Peptide receptor (family A GPCR)","Nuclear hormone receptor subfamily 1","Cytochrome P450 family 3","CMGC protein kinase group","Short peptide receptor (family A GPCR)","Nu
clear hormone receptor subfamily 1 group F","Cytochrome P450 family 3A","CMGC protein kinase MAPK family","Neuropeptide receptor","Nuclear hormone receptor subfamily 1 group F member 3","Cytochrome P4
50 3A4","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","G protein-coupled receptors","Nuclear hormone receptors","Cytochrome P450","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Neuropeptide S receptor","1F. Ret
inoic acid-related orphans","CYP3 family","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Vesicle-mediated transport","Immune System",Disease,"Gene expression (Transcription)",Metabolism,"Neuronal System","Membrane Trafficking","Innate Immune System","Infectious disease","RNA Polymerase 
II Transcription","Metabolism of lipids","Transmission across Chemical Synapses","trans-Golgi Network Vesicle Budding","Toll-like Receptor Cascades","Leishmania infection","Generic Transcription Pathw
ay","Biosynthesis of specialized proresolving mediators (SPMs)","Neurotransmitter receptors and postsynaptic signal transmission","Golgi Associated Vesicle Biogenesis","Toll Like Receptor 5 (TLR5) Cas
cade","Leishmania parasite growth and survival","Transcriptional regulation by RUNX3","Biosynthesis of DHA-derived SPMs","Activation of NMDA receptors and postsynaptic events","MyD88 cascade initiated
 on plasma membrane","Anti-inflammatory response favouring Leishmania parasite infection","RUNX3 Regulates Immune Response and Cell Migration","Biosynthesis of maresins","Post NMDA receptor activation
 events","MAP kinase activation","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresin-like SPMs","Activation of AMPK downstream of NMDARs","MAPK targets/ Nuclear events m
ediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{CYP1A2,CYP2B6,CYP2C19,CYP2C9,CYP2D6,CYP3A4}

> <broad_moa>
{"HIV protease inhibitor"}

> <synonyms>
{efavirenz,154598-52-4,154598524,Sustiva,Stocrin,DMP-266,DMP266,"DMP 266",EFV,(Rac)-Efavirenz,(Rac)Efavirenz,"L-743,726","L743,726",UNII-JE6H2O27P8,UNIIJE6H2O27P8,L-743726,L743726,JE6H2O27P8,CHEBI:119
486,MFCD05662344,NSC742403,DSSTox_CID_26029,DSSToxCID26029,DSSTox-CID-26029,"DSSTox CID 26029",DSSTox_RID_81298,DSSToxRID81298,DSSTox-RID-81298,"DSSTox RID 81298",DSSTox_GSID_46029,DSSToxGSID46029,DSS
Tox-GSID-46029,"DSSTox GSID 46029","(Rac)-DMP 266; (Rac)-EFV; (Rac)-","(Rac)DMP 266; (Rac)EFV; (Rac)",T2393,SAM001246667,Prestw-1400,Efavirenz,CPD000466351}

> <pdid>
PD003010

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{64139}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    7.7938   -3.0046    0.0000 C   0  0
    6.4946   -3.7543    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8888   -5.2533    0.0000 N   0  0
    2.5868   -5.9998    0.0000 S   0  0
    1.2903   -5.2455    0.0000 O   0  0
    2.5916   -4.4998    0.0000 O   0  0
    2.5814   -7.5006    0.0000 C   0  0
    3.8777   -8.2554    0.0000 C   0  0
    3.8722   -9.7553    0.0000 C   0  0
    2.5704  -10.5006    0.0000 C   0  0
    2.5650  -12.0006    0.0000 F   0  0
    1.2741   -9.7459    0.0000 C   0  0
    1.2796   -8.2459    0.0000 C   0  0
   -0.0167   -7.4912    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8959   -3.7529    0.0000 C   0  0
   -3.8935   -5.2529    0.0000 C   0  0
   -2.5933   -6.0009    0.0000 N   0  0
   -1.2954   -5.2488    0.0000 N   0  0
   -1.2978   -3.7488    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 28 35  1  0
 35 24  1  0
 35 36  2  0
 36 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22255

> <plate>
PLATE 004

> <well>
D4

> <supplier_cmpd_name>
Omipalisib

> <ctcr_id>
4432

> <supplier_cmpd_id>
T1861

> <smiles>
COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)c3ccc4nccc(c5ccnnc5)c4c3

> <pd_targets>
{PIK3CG,PIK3CD,PIK3CB,PIK3CA,MTOR,PIK3R1,MLST8,RPTOR,PIK3R2,PIK3R3,PIK3R5}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfami
ly"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction",Disease,"Gene expression (Transcription)","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Disea
ses of signal transduction by growth factor receptors and second messengers","RNA Polymerase II Transcription","Phospholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Si
gnaling by FGFR in disease","Generic Transcription Pathway","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","Signaling by FGFR1 in disease","Tr
anscriptional Regulation by TP53","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC signaling","IRS-mediated signalling","FGFR1 mutant receptor activation","Regulation of TP53 Activ
ity","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MTOR,PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"mTOR inhibitor","PI3K inhibitor"}

> <synonyms>
{"SK2126458 (HYR582",GSK-212,GSK212,"Omipalisib (USAN:INN)","GSK 212",PubChem22430,"Omipalisib (USAN/INN)",cc-65,cc65,MLS006011258,"Omipalisib; GSK2126458",SCHEMBL623194,GTPL8974,CHEMBL1236962,CHEBI:9
5093,DTXSID10148604,EX-A003,EXA003,GSK-458,GSK458,SYN1126,3l08,HMS3656D09,AOB87,T1861,SY-GSK2126458,S2658,Omipalisib,"GSK2126458  (HYR-582)","GSK2126458 (GSK458)"}

> <pdid>
PD010901

> <targets>
{PI3K,mTOR,Autophagy}

> <classes>
{PI3K/Akt/mTOR,Autophagy}

> <pubchem_cids>
{25167777}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 40  0  0  1  0            999 V2000
    8.9999   -4.1240    0.0000 Cl  0  0
    6.4992   -0.7414    0.0000 C   0  0
    5.2010   -1.4929    0.0000 N   0  0
    3.8999   -0.7448    0.0000 C   0  0
    3.8977    0.7552    0.0000 O   0  0
    2.6010   -1.4966    0.0000 C   0  0  2  0  0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1953    1.5031    0.0000 O   0  0
   -5.1932    3.0031    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 O   0  0
   -5.1932   -3.0031    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7511    0.0000 C   0  0
   -2.6056  -10.5019    0.0000 F   0  0
   -0.0078  -10.5008    0.0000 F   0  0
   -1.3064  -11.2511    0.0000 F   0  0
    2.6062   -2.9975    0.0000 C   0  0
    1.3096   -3.7521    0.0000 C   0  0
    1.3147   -5.2521    0.0000 C   0  0
    2.6163   -5.9977    0.0000 C   0  0
    3.9128   -5.2433    0.0000 C   0  0
    3.9077   -3.7433    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 10  1  0
 19 20  1  0
 20  7  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  6 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22256

> <plate>
PLATE 004

> <well>
D5

> <supplier_cmpd_name>
Almorexant

> <ctcr_id>
8209

> <supplier_cmpd_id>
T2613

> <smiles>
Cl.CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3ccc(cc3)C(F)(F)F)c4ccccc4

> <pd_targets>
{HCRTR1,HCRTR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Orexin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Orexin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Orexin and neuropeptides FF and QRFP bind to their respectiv
e receptors"}

> <broad_targets>
{HCRTR1,HCRTR2}

> <broad_moa>
{"orexin receptor antagonist"}

> <synonyms>
{"Almorexant HCl","Almorexant hydrochloride",913358-93-7,913358937,"Almorexant (hydrochloride)",UNII-O4Z94D9A99,UNIIO4Z94D9A99,O4Z94D9A99,"act-078573 hydrochloride","act078573 hydrochloride","913358-9
3-7(Almorexant HCl),  871224-64-5 (Almorexant).","913358937(Almorexant HCl),  871224645 (Almorexant).",C29H32ClF3N2O3,SCHEMBL1935015,AOB87736,BC,T2613,S2160,Almorexant}

> <pdid>
PD046478

> <targets>
{OX Receptor,Orexin Receptor (OX Receptor)}

> <classes>
{GPCR & G Protein,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{25227440}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    3.1884   -2.6409    0.0000 C   0  0
    4.6235   -3.0601    0.0000 C   0  0
    4.9782   -4.5176    0.0000 C   0  0
    3.8933   -5.5535    0.0000 C   0  0
    2.4538   -5.1320    0.0000 C   0  0
    2.0991   -3.6745    0.0000 C   0  0
    4.5427   -6.9048    0.0000 N   0  0
    6.0293   -6.7043    0.0000 C   0  0
    6.2980   -5.2286    0.0000 C   0  0
    3.8344   -8.2250    0.0000 C   0  0
    2.3351   -8.2713    0.0000 O   0  0
    4.6241   -9.5013    0.0000 C   0  0
    3.9146  -10.8238    0.0000 C   0  0
    4.7020  -12.1005    0.0000 C   0  0
    3.9902  -13.4208    0.0000 C   0  0
    2.4908  -13.4645    0.0000 C   0  0
    1.7033  -12.1879    0.0000 C   0  0
    2.4152  -10.8675    0.0000 C   0  0
    4.7782  -14.6981    0.0000 C   0  0
    6.2775  -14.6554    0.0000 F   0  0
    4.0659  -16.0183    0.0000 F   0  0
    5.5651  -15.9752    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22257

> <plate>
PLATE 004

> <well>
D6

> <supplier_cmpd_name>
GSK2606414

> <ctcr_id>
11586

> <supplier_cmpd_id>
T2614

> <smiles>
Cn1cc(c2c1ncnc2N)c1cc2c(cc1)N(CC2)C(=O)Cc1cc(ccc1)C(F)(F)F

> <pd_targets>
{MAP3K9,WNK2,AXL,RET,PTK6,KIT,CYP3A4,EIF2AK3,EIF2AK1,MERTK,RIPK1,YES1,NEK4,NTRK3,CYP2C19,CYP2C9,MAP4K5,MAP3K11,MAP3K10,CYP2D6,CYP1A2,CYP2C8,NTRK2,IKBKE,MYLK2,LCK,DDR2,AURKB,EIF2AK2,NTRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 1","TKL protein kinase group","Other protein kinase group","TK protein k
inase group","Cytochrome P450 family 3A","Cytochrome P450 family 2C","STE protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 1A","CAMK protein kinase group","TKL protein kinase 
MLK family","Other protein kinase Wnk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Cyt
ochrome P450 3A4","Other protein kinase PEK family","TKL protein kinase RIPK family","Other protein kinase NEK family","Tyrosine protein kinase Trk family","Cytochrome P450 2C19","Cytochrome P450 2C9"
,"STE protein kinase STE20 family","Cytochrome P450 2D6","Cytochrome P450 1A1","Cytochrome P450 2C8","CAMK protein kinase MLCK family","Tyrosine protein kinase DDR family","Other protein kinase AUR fa
mily","TKL protein kinase MLK subfamily","Other protein kinase PEK subfamily","Other protein kinase HRI","STE protein kinase KHS subfamily","Other protein kinase PKR"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP3 family","CYP2 family: drug metabolising subset","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","CYP1 family","CAMK: Calcium/calmodulin-dependent protein kinases","TKL: Tyrosine kinase-like","Other protein kinases","TK: Tyrosine kinase","STE20 family","Myosin Light Chain 
Kinase (MLCK) family","Mixed Lineage Kinase (MLK) family","Wnk family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","PEK family","Receptor interacting protein kinase (RIP
K) family","NIMA (never in mitosis gene a)- related kinase (NEK) family","KHS subfamily","IKK family","Aurora kinase (Aur) family","MLK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) recepto
r family","Type XIV RTKs: RET","Src family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","PEK subfamily","Other PEK family kinases","Type VII RTKs: Neurotrophin receptor/Trk family","Type XV
I RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Transport of small molecules","Signal Transduction","Developmental Biology","Cell Cycle",Disease,Metabolism,"Metabolism of proteins","Cellular responses to external stimuli",Hemostasis,"Immune Syste
m","Extracellular matrix organization","Ion channel transport","Signaling by Receptor Tyrosine Kinases","Nervous system development",Mitotic,"Diseases of signal transduction by growth factor receptors
 and second messengers","Metabolism of lipids","Unfolded Protein Response (UPR)","Cellular responses to stress","Cell surface interactions at the vascular wall","Innate Immune System","Infectious dise
ase","Biological oxidations","Non-integrin membrane-ECM interactions","Stimuli-sensing channels","Signaling by VEGF","Axon guidance","Mitotic G1 phase and G1/S transition","Signaling by KIT in disease
","Biosynthesis of specialized proresolving mediators (SPMs)","PERK regulates gene expression","Response of EIF2AK1 (HRI) to heme deficiency","Toll-like Receptor Cascades","Leishmania infection","Sign
aling by NTRKs","Phase I - Functionalization of compounds","Oncogenic MAPK signaling","HIV Infection","M Phase","Influenza Infection","VEGFA-VEGFR2 Pathway","RET signaling","G1 Phase","Drug resistance
 of KIT mutants","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade","Leishmania parasite growth and survival","Signaling by NTRK3 (TRKC)","Cytochrome P450 - arranged by substrate
 type","Signaling by RAS mutants","Signaling by NTRK1 (TRKA)","Host Interactions of HIV factors","Mitotic Metaphase and Anaphase","NS1 Mediated Effects on Host Pathways","Cyclin D associated events in
 G1","Dasatinib-resistant KIT mutants","Biosynthesis of maresins","MyD88-independent TLR4 cascade","Anti-inflammatory response favouring Leishmania parasite infection","Activated NTRK3 signals through
 PI3K",Xenobiotics,"Signaling downstream of RAS mutants","Activation of TRKA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Inhibition of PKR","Signalli
ng to ERKs","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","CYP2E1 reactions","Aromatic amines can be N-hydroxylated or N-dealkylated by CY
P1A2","NGF-independant TRKA activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Separation of Sister Chromatids","Prolonged ERK activation eve
nts","IKK complex recruitment mediated by RIP1","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","ARMS-mediated activation"}

> <broad_targets>
{EIF2AK3,MYLK2}

> <broad_moa>
{"protein kinase inhibitor"}

> <synonyms>
{GSK2606414,1337531-36-8,1337531368,"GSK 2606414",GSK-2606414,CHEMBL2171124,C24H20F3N5O,Tube501,SCHEMBL868254,AOB3888,EX-A340,EXA340,SYN1201,HMS3653O10,HMS3743C19,BCP06992,BDBM50396534,MFCD25976926,NS
C781627,s7307,ZINC95550949,AKOS024458496,CCG-269247,CCG269247,CS-1428,CS1428,EK-,EK,T2614}

> <pdid>
PD010356

> <targets>
{PERK,"eIF-2AK1 (HRI)","eIF-2AK2 (PKR)","eIF-2AK3 (PERK)"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{53469448}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2628    2.2303    0.0000 C   0  0
    0.0543    2.9483    0.0000 C   0  0
    0.0910    4.4478    0.0000 C   0  0
    1.4080    5.1658    0.0000 F   0  0
   -1.1893    5.2294    0.0000 C   0  0
   -2.5063    4.5115    0.0000 C   0  0
   -2.5430    3.0119    0.0000 C   0  0
   -3.8601    2.2940    0.0000 F   0  0
   -2.5625   -0.0216    0.0000 S   0  0
   -3.8618   -0.7712    0.0000 O   0  0
   -3.8615    0.7286    0.0000 O   0  0
   -2.5631   -1.5224    0.0000 C   0  0
   -1.2644   -2.2729    0.0000 C   0  0
   -1.2651   -3.7729    0.0000 C   0  0
   -2.5644   -4.5224    0.0000 C   0  0
   -2.5650   -6.0224    0.0000 Cl  0  0
   -3.8631   -3.7719    0.0000 C   0  0
   -3.8625   -2.2719    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22258

> <plate>
PLATE 004

> <well>
D7

> <supplier_cmpd_name>
MK0752

> <ctcr_id>
3105

> <supplier_cmpd_id>
T2625

> <smiles>
OC(=O)CCC1CCC(CC1)(c2cc(F)ccc2F)[S](=O)(=O)c3ccc(Cl)cc3

> <pd_targets>
{PSEN1,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other ion channel",Protease,"Miscellaneous ion channel","Aspartic protease","Presenilin ER Ca2+ leak channel family","Aspartic protease AD clan","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{MK-0752,MK0752,471905-41-6,471905416,UNII-9JD9B4S53T,UNII9JD9B4S53T,"MK 0752",9JD9B4S53T,952578-68-6,952578686,cc-14,cc14,C21H21ClF2O4S,MLS006011072,SCHEMBL756247,SCHEMBL756248,SCHEMBL756249,CHEMBL33
92635,CHEMBL4205422,SCHEMBL18288908,GTPL11360,DTXSID70915051,HMS3656H09,HMS3884B14,AOB8719,S2660}

> <pdid>
PD003509

> <targets>
{Gamma-secretase,Beta Amyloid,³-secretase}

> <classes>
{Proteases,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{9803433}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    3.9068   -5.2448    0.0000 C   0  0
    3.9047   -3.7448    0.0000 N   0  0
    5.2029   -2.9917    0.0000 C   0  0
    6.5032   -3.7395    0.0000 O   0  0
    5.2007   -1.4909    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    7.7988   -1.4819    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.3262    3.2720    0.0000 N   0  0
   -6.2121    4.4824    0.0000 C   0  0
   -5.3346    5.6990    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0136    6.0070    0.0000 O   0  0
   -0.0210    7.5070    0.0000 C   0  0
   -5.7870    1.8463    0.0000 C   0  0
   -4.7811    0.7335    0.0000 O   0  0
   -7.2543    1.5310    0.0000 C   0  0
   -7.7158    0.1029    0.0000 N   0  0
   -9.1823   -0.2122    0.0000 C   0  0
   -6.7100   -1.0099    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 25 26  1  0
 26 27  1  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 15 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 13  1  0
 39 35  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22259

> <plate>
PLATE 004

> <well>
D8

> <supplier_cmpd_name>
GSK1838705A

> <ctcr_id>
6349

> <supplier_cmpd_id>
T3079

> <smiles>
CNC(=O)c1c(F)cccc1Nc2nc(Nc3cc4N(CCc4cc3OC)C(=O)CN(C)C)nc5[nH]ccc25

> <pd_targets>
{STK33,DYRK1A,PTK2B,MYLK,MAPK8,MAPK10,PHKG2,CAMK4,PRKD1,JAK2,RPS6KA1,CLK1,RPS6KA2,ERBB4,AXL,CSNK1E,INSR,DCLK1,HIPK3,PHKG1,MAP3K19,HIPK1,OXSR1,EGFR,FLT3,PLK1,RIOK2,TAOK1,MAP2K4,CLK2,HIPK2,LRRK2,CLK4,PT
K2,IGF1R,STK16,TSSK1B,ALK,CHEK2,IRAK1,ROS1,GRK7,HIPK4,PRKD3,CSNK2A1,TAOK3,MAP2K3,INSRR,FES,GRK1,MAP3K7,LTK,DYRK1B,DAPK2,TNK1,RPS6KA3,MERTK,TTK,RPS6KA6,GAK,DSTYK,DAPK3,CSNK1D,DAPK1,JAK3,FER,MAPK9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CAMK protein kinase group","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","CK1 protein kinase group","STE protein kinase group","Othe
r protein kinase group","Atypical protein kinase group","TKL protein kinase group","CAMK protein kinase unique family","CMGC protein kinase DYRK family","Tyrosine protein kinase Fak family","CAMK prot
ein kinase MLCK family","CMGC protein kinase MAPK family","CAMK protein kinase PHk family","CAMK protein kinase CAMK1 family","CAMK protein kinase PKD family","Tyrosine protein kinase JakA family","AG
C protein kinase RSK family","CMGC protein kinase CLK family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Axl family","CK1 protein kinase CK1 family","Tyrosine protein kinase InsR f
amily","CAMK protein kinase DCAMK1 family","STE protein kinase STE11 family","STE protein kinase STE20 family","Tyrosine protein kinase PDGFR family","Other protein kinase PLK family","Atypical protei
n kinase RIO family","STE protein kinase STE7 family","TKL protein kinase LRRK family","Other protein kinase NAK family","CAMK protein kinase TSSK family","TKL protein kinase STKR family","CAMK protei
n kinase RAD53 family","TKL protein kinase IRAK family","Tyrosine protein kinase Sev family","AGC protein kinase GRK family","Other protein kinase CK2 family","Tyrosine protein kinase Fer family","TKL
 protein kinase MLK family","Tyrosine protein kinase Alk family","CAMK protein kinase DAPK family","Tyrosine protein kinase Ack family","Other protein kinase TTK family","CMGC protein kinase Dyrk1 sub
family","CMGC protein kinase JNK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase FRAY subfamily","Atypical protein kinase RIO2 subfamily","STE pr
otein kinase TAO subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase GRK subfamily","TKL protein kinase TAK1 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing
 PKA",PKG,"PKC families","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"CAMK-unique family","Dual-specificity tyrosine-(Y)-phosphorylation regula
ted kinase (DYRK) family","TK: Tyrosine kinase","Myosin Light Chain Kinase (MLCK) family","Mitogen-activated protein kinases (MAP kinases)","Phosphorylase kinase (PHK) family","CAMK1 family","Protein 
kinase D (PKD) family","RSK family","CLK family","Casein kinase 1 (CK1) family","DCAMKL family","STE20 family","Other protein kinases","RIO family","STE7 family","TKL: Tyrosine kinase-like","Testis sp
ecific kinase (TSSK) family","CAMK-like (CAMKL) family","G protein-coupled receptor kinases (GRKs)","Death-associated kinase (DAPK) family","Dyrk1 subfamily","Non-receptor tyrosine kinases (nRTKs)","J
NK subfamily","RSK subfamily","Receptor tyrosine kinases (RTKs)","HIPK subfamily","STE20 subfamily","FRAY subfamily","Polo-like kinase (PLK) family","RIO2 subfamily","TAO subfamily","Leucine-rich repe
at kinase (LRRK) family","NAK family","CHK1 subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","Opsin/rhodopsin kinases","Casein kinase 2 (CK2) family","Mixed Lineage Kinase (MLK) fam
ily","TTK family","Numb-associated kinase (NAK) family","Other-unique family","Fak family","Janus kinase (JakA) family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XI RTKs: TAM
 (TYRO3-","AXL- and MER-TK) receptor family","Type II RTKs: Insulin receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor fam
ily","Type XVII RTKs: ROS receptors","Fer family","TAK1 subfamily","Ack family"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Metabolism,Disease,"Neuronal System","Gene expression (Transcription)","Metabolism of RNA","Developmental Biology","Programmed Cell Death",Hemostasi
s,"Vesicle-mediated transport",Mitotic,"Cytokine Signaling in Immune system","Signaling by Rho GTPases","Innate Immune System","Metabolism of carbohydrates","Disorders of Developmental Biology","Metab
olism of lipids","Transmission across Chemical Synapses","Signaling by Receptor Tyrosine Kinases","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by GPCR","
rRNA processing","Signaling by Non-Receptor Tyrosine Kinases","Infectious disease","Nervous system development",Apoptosis,"Cell surface interactions at the vascular wall","Membrane Trafficking","Mitot
ic G1 phase and G1/S transition","Signaling by Interleukins","RHO GTPase Effectors","Toll-like Receptor Cascades","Glycogen metabolism","Disorders of Nervous System Development","Sphingolipid metaboli
sm","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Mitotic G2-G2/M phases","PIP3 activates AKT signaling","Generic Transcription Pathway","GPCR downstream signa
lling","Signaling by Insulin receptor","rRNA processing in the nucleus and cytosol","M Phase","Signaling by PTK6","Leishmania infection","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF
1R)","Axon guidance","Caspase activation via extrinsic apoptotic signalling pathway","trans-Golgi Network Vesicle Budding","Signaling by SCF-KIT","G0 and Early G1","Interleukin-2 family signaling","RH
O GTPases activate PAKs","Toll Like Receptor 5 (TLR5) Cascade","Glycogen breakdown (glycogenolysis)","Pervasive developmental disorders","Sphingolipid de novo biosynthesis","G1 Phase","Activation of N
MDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","G2/M Transition","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by TP53","G alpha (q) signalling events","Insu
lin receptor signalling cascade","Major pathway of rRNA processing in the nucleolus and cytosol","Mitotic Metaphase and Anaphase","PTK6 promotes HIF1A stabilization","Parasite infection","IGF1R signal
ing cascade","G alpha (i) signalling events","Semaphorin interactions","Toll Like Receptor 4 (TLR4) Cascade","Caspase activation via Dependence Receptors in the absence of ligand","Golgi Associated Ve
sicle Biogenesis","Interleukin-2 signaling","MyD88 cascade initiated on plasma membrane","Loss of function of MECP2 in Rett syndrome","Cyclin D associated events in G1","Post NMDA receptor activation 
events","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Regulation of TP53 Activity","Gastrin-CREB signalling pathway via PKC and MAPK","IRS-mediated signalling","Mitotic Ana
phase","Leishmania phagocytosis","IRS-related events triggered by IGF1R","Visual phototransduction","CRMPs in Sema3A signaling","MyD88-independent TLR4 cascade","Interleukin-15 signaling","MAP kinase 
activation","Loss of phosphorylation of MECP2 at T308","Long-term potentiation","Loss of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity thr
ough Phosphorylation","EGFR Transactivation by Gastrin","PI3K Cascade","Separation of Sister Chromatids","FCGR3A-mediated phagocytosis","Regulation of TP53 Expression and Degradation","The phototransd
uction cascade","TRIF(TICAM1)-mediated TLR4 signaling","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAPK targets/ Nuclear events mediated by MAP kinases","Loss o
f Nlp from mitotic centrosomes","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","Regulation of TP53 Degradation","activated TAK1 mediates p38 MAPK activation",In
activation,"recovery and regulation of the phototransduction cascade","TRAF6-mediated induction of TAK1 complex within TLR4 complex","RSK activation","Activation of the AP-1 family of transcription fa
ctors","CREB phosphorylation"}

> <broad_targets>
{ALK,IGF1R,INSR,RPS6KA1}

> <broad_moa>
{"insulin growth factor receptor inhibitor"}

> <synonyms>
{GSK1838705A,1116235-97-2,1116235972,GSK-1838705A,"GSK 1838705A",GSK1838705,"GSK 1838705",cc-268,cc268,MLS006010967,CHEMBL464552,GTPL5683,SCHEMBL2205605,SCHEMBL12428872,BDBM27817,C27H29FN8O3,CHEBI:937
68,AOB5716,DTXSID50648971,EX-A301,EXA301,HMS3656L15,BCP02847,MFCD194,T3079,S2703}

> <pdid>
PD010878

> <targets>
{IGF-1,ALK,IGF-1R}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{25182616}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    7.7905   -6.0071    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    5.1924   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -4.6234   -3.0602    0.0000 C   0  0
   -4.9781   -4.5176    0.0000 C   0  0
   -3.8933   -5.5536    0.0000 C   0  0
   -2.4537   -5.1320    0.0000 C   0  0
   -1.3661   -6.1662    0.0000 O   0  0
    0.0736   -5.7424    0.0000 C   0  0
    1.1606   -6.7761    0.0000 F   0  0
    0.4258   -4.2843    0.0000 F   0  0
    1.5123   -5.3181    0.0000 F   0  0
   -2.0990   -3.6745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18 10  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 29  2  0
 29 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22260

> <plate>
PLATE 004

> <well>
D9

> <supplier_cmpd_name>
SGI-1776 free base

> <ctcr_id>
862

> <supplier_cmpd_id>
T3078

> <smiles>
CN1CCC(CC1)CNc2ccc3ncc(n3n2)c4cccc(OC(F)(F)F)c4

> <pd_targets>
{PIM2,PIM1,KCNH2,PIM3,YES1,FLT3,HASPIN}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","TK protein kinase group","Other protein ki
nase group","CAMK protein kinase PIM family","Tyrosine protein kinase Src family","Tyrosine protein kinase PDGFR family","Other protein kinase Haspin family"}

> <pathway_chembl>
{Enzymes,"Ion channels",Receptors,"Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","Receptor kinases"
,"PIM family","Voltage-gated potassium channels","TK: Tyrosine kinase","Other protein kinases","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Haspin family","Src family","
Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{Disease,"Muscle contraction","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Cardiac conduction","Infectious disease","Signaling by Receptor 
Tyrosine Kinases","FLT3 signaling in disease","Phase 3 - rapid repolarisation","Leishmania infection","Signaling by Insulin receptor","Signaling by FLT3 ITD and TKD mutants","Leishmania parasite growt
h and survival","Insulin receptor signalling cascade","STAT5 activation downstream of FLT3 ITD mutants","Anti-inflammatory response favouring Leishmania parasite infection","IRS-mediated signalling","
FCGR3A-mediated IL10 synthesis","PI3K Cascade"}

> <broad_targets>
{FLT3,PIM1,PIM2,PIM3}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{SGI-1776,SGI1776,1025065-69-3,1025065693,"SGI-1776 free base","SGI1776 free base","SGI 1776",UNII-72AUA0603W,UNII72AUA0603W,CHEMBL1952329,72AUA0603W,CHEMBL1952141,"SGI 1776 free base",cc-574,cc574,ML
S006011076,SCHEMBL102498,GTPL8784,CHEBI:95061,AOB2259,DTXSID10647329,QCR-216,QCR216,HMS3655P08,HMS3672I15,HMS,T3078,S2198}

> <pdid>
PD010831

> <targets>
{Pim,Apoptosis,Autophagy}

> <classes>
{JAK/STAT,Apoptosis,Autophagy,JAK/STAT Signaling}

> <pubchem_cids>
{24795070}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    4.2146   -6.5095    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3039    3.7494    0.0000 N   0  0
    1.3092    5.2494    0.0000 C   0  0
    2.6108    5.9949    0.0000 C   0  0
    3.9072    5.2405    0.0000 O   0  0
    3.9020    3.7405    0.0000 C   0  0
    2.6004    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -4.6588   -2.9478    0.0000 C   0  0
   -5.6590   -1.8298    0.0000 C   0  0
   -7.1272   -2.1369    0.0000 C   0  0
   -7.5954   -3.5619    0.0000 C   0  0
   -9.0636   -3.8690    0.0000 Cl  0  0
   -6.5954   -4.6799    0.0000 C   0  0
   -5.1271   -4.3729    0.0000 C   0  0
   -4.1271   -5.4909    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 20 30  1  0
 30 16  1  0
 30 31  1  0
 31  6  2  0
  4 32  2  0
 32 33  1  0
 33  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22261

> <plate>
PLATE 004

> <well>
D10

> <supplier_cmpd_name>
Gandotinib

> <ctcr_id>
5527

> <supplier_cmpd_id>
T2638

> <smiles>
Cc1cc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)n[nH]1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GANDOTINIB,LY2784544,1229236-86-5,1229236865,"LY 2784544",LY-2784544,"Gandotinib (LY2784544)",UNII-ANC71R916O,UNIIANC71R916O,ANC71R916O,C23H25ClFN7O,"Gandotinib (USAN:INN)",LY2784544(Gandotinib),"Gan
dotinib (USAN)",cc-18,cc18,LY2784544;Gandotinib,Gandotinib(LY2784544),Gandot,T2638,S2179,Gandotinib}

> <pdid>

> <targets>
{JAK}

> <classes>
{JAK/STAT}

> <pubchem_cids>
{46213929}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
    1.1586   -6.7290    0.0000 F   0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.3331   -2.1692    0.0000 F   0  0
    3.7918   -5.2908    0.0000 C   0  0
    5.1094   -4.5737    0.0000 C   0  0
    6.3892   -5.3560    0.0000 N   0  0
    6.3516   -6.8555    0.0000 C   0  0
    5.0341   -7.5727    0.0000 N   0  0
    3.7543   -6.7904    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
 15 16  1  0
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22262

> <plate>
PLATE 004

> <well>
D11

> <supplier_cmpd_name>
LY2811376

> <ctcr_id>
5894

> <supplier_cmpd_id>
T2639

> <smiles>
CC1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{BACE1}

> <broad_moa>
{"beta-secretase inhibitor"}

> <synonyms>
{SCHEMBL1422089,AKOS026750577,FT-0771247,FT0771247,T2639,S1528,LY2811376}

> <pdid>
PD056144

> <targets>
{Gamma-secretase,"Beta Amyloid"}

> <classes>
{Proteases}

> <pubchem_cids>
{44538404}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.5987   -0.7984    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 C   0  0
   -4.9530   -1.9978    0.0000 N   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 C   0  0
   -5.5231    4.9024    0.0000 F   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
    5.0987   -0.7984    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22263

> <plate>
PLATE 004

> <well>
E2

> <supplier_cmpd_name>
PF670462

> <ctcr_id>
11588

> <supplier_cmpd_id>
T3073

> <smiles>
Cl.Nc1nccc(n1)c1c(ncn1C1CCCCC1)c1ccc(F)cc1.Cl

> <pd_targets>
{CSNK1D,CSNK1E,EGFR,MAPK14,KCNH2,MAPK11,MAPK12,MAPK13}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CK1 protein kinase group","TK protein kinase group","CMGC protein kinase group","Voltage-gated potassium
 channel","CK1 protein kinase CK1 family","Tyrosine protein kinase EGFR family","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Ion channels","Kinases (EC 2.7.x.x)","Catalytic receptors","Voltage-gated ion channels","CK1: Casein kinase 1","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","P
otassium channels","Casein kinase 1 (CK1) family","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases)","Voltage-gated potassium channels","Receptor tyrosine kinases (RTKs)","p38 sub
family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Immune System","Muscle contraction",Mitotic,"Signaling by GPCR","Innate Immune System","Cardiac conduction","Mitotic G2-G2/M phases","GPCR downstream signalling","
Toll-like Receptor Cascades","Phase 3 - rapid repolarisation","G2/M Transition","G alpha (q) signalling events","Toll Like Receptor 5 (TLR5) Cascade","Centrosome maturation","Gastrin-CREB signalling p
athway via PKC and MAPK","MyD88 cascade initiated on plasma membrane","Loss of proteins required for interphase microtubule organization from the centrosome","EGFR Transactivation by Gastrin","MAP kin
ase activation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{CSNK1D,CSNK1E}

> <broad_moa>
{"casein kinase inhibitor"}

> <synonyms>
{950912-80-8,950912808,PF-670462,PF670462,"PF 670462",UNII-D68ANS5I8B,UNIID68ANS5I8B,D68ANS5I8B,"PF-670462 HCl","PF670462 HCl","950912-80-8 (HCl)","950912808 (HCl)","PF670462 dihydrochloride",cc-367,c
c367,C19H20FN5.2ClH,C19H20FN5.2HCl,SCHEMBL18921552,CHEBI:87236,AOB3526,DTXSID50679609,BCP04305,EX-A2193,EXA2193,3966AH,T3073}

> <pdid>
PD070629

> <targets>
{CK1¦Å,Casein Kinase}

> <classes>
{Metabolism,Stem Cells,Cell Cycle/DNA Damage,Stem Cell/Wnt}

> <pubchem_cids>
{51049607}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.5205   -6.1100    0.0000 C   0  0
    2.0570   -7.5366    0.0000 N   0  0
    0.5570   -7.5366    0.0000 O   0  0
    0.0935   -6.1100    0.0000 N   0  0
    3.9443   -5.6380    0.0000 N   0  0
    2.6008   -2.9940    0.0000 N   0  0
    2.5961   -1.4940    0.0000 O   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 10 14  1  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22264

> <plate>
PLATE 004

> <well>
E3

> <supplier_cmpd_name>
INCB024360 analogue

> <ctcr_id>
11742

> <supplier_cmpd_id>
T2647

> <smiles>
c1cc(c(cc1N/C(=c\1/c(no[nH]1)N)/N=O)Cl)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{914471-09-3,914471093,INCB024360,IDO5L,"INCB024360 analogue","INCB 024360-analog","INCB 024360analog",CHEMBL584991,UNII-2HR315841W,UNII2HR315841W,INCB14943,2HR315841W,"914471-09-3 (INCB14943)","91447
1093 (INCB14943)","IDO inhibitor 5l",INCB024360-analog,INCB024360analog,"INCB-024360 analog","INCB024360 analog",SCHEMBL149779,SCHEMBL169331,T2647}

> <pdid>
PD056149

> <targets>
{IDO1}

> <classes>
{Metabolism}

> <pubchem_cids>
{135424953}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
   16.8691   10.2322    0.0000 C   0  0
   15.4464    9.7570    0.0000 N   0  0
   15.1454    8.2867    0.0000 C   0  0
   16.2680    7.2918    0.0000 O   0  0
   13.7219    7.8112    0.0000 C   0  0
   13.4190    6.3421    0.0000 C   0  0
   11.9952    5.8698    0.0000 C   0  0
   11.6892    4.4005    0.0000 O   0  0
   10.2640    3.9300    0.0000 C   0  0
    9.9560    2.4620    0.0000 C   0  0
    8.5307    1.9947    0.0000 C   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 N   0  0
    5.6819    1.0557    0.0000 C   0  0
    6.8010    0.0568    0.0000 O   0  0
    4.2567    0.5852    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2996   -4.8254    0.0000 C   0  0
    3.9242   -5.8772    0.0000 C   0  0
    5.4155   -6.0369    0.0000 C   0  0
    7.7213    4.4634    0.0000 C   0  0
    6.6039    5.4642    0.0000 F   0  0
    9.1466    4.9307    0.0000 C   0  0
   10.8744    6.8668    0.0000 C   0  0
   11.1773    8.3359    0.0000 C   0  0
   12.6010    8.8081    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 25  1  0
 30 31  2  0
 31 22  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 12 36  1  0
 36 37  1  0
 36 38  2  0
 38  9  1  0
  7 39  2  0
 39 40  1  0
 40 41  2  0
 41  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22265

> <plate>
PLATE 004

> <well>
E4

> <supplier_cmpd_name>
DCC-2036

> <ctcr_id>
6197

> <supplier_cmpd_id>
T2640

> <smiles>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1

> <pd_targets>
{YES1,ABL1,FLT3,TEK,KDR,LYN,BCR,NTRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR famil
y","Tyrosine protein kinase Tie family","Tyrosine protein kinase VEGFR family","Atypical protein kinase BCR family","Tyrosine protein kinase Trk family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"TK: Tyrosine kinase","BCR family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)
","Src family","Abl family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Diseases of signal transduction by growth factor receptors and second mes
sengers","Leishmania infection","Signaling by Insulin receptor","MAPK1/MAPK3 signaling","Signaling by VEGF","Signaling by FGFR in disease","Signaling by NTRKs","Leishmania parasite growth and survival
","Parasite infection","Insulin receptor signalling cascade","RAF/MAP kinase cascade","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","Signaling by NTRK1 (TRKA)","Anti-inflammatory response fav
ouring Leishmania parasite infection","Leishmania phagocytosis","IRS-mediated signalling","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","Signalling to ERKs","FCGR3A-mediated 
IL10 synthesis","FCGR3A-mediated phagocytosis","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{ABL1,BCR,FGR,FLT3,HCK,LYN,SRC}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","TIE tyrosine kinase inhibitor","VEGFR inhibitor"}

> <synonyms>
{"DCC-2036 (Rebastinib)","DCC2036 (Rebastinib)","DCC 2036",REBASTINIB,DCC-2036,DCC2036,1020172-07-9,1020172079,CHEBI:62166,UNII-75017Q6I97,UNII75017Q6I97,DP-1919,DP1919,75017Q6I97,"Rebastinib (USAN:IN
N)",3qri,3qrj,"Rebastinib (USAN)","DP 1919",Rebastinib/DCC-2036,Rebastinib/DCC2036,"DCC-2036; Rebastinib","DCC2036; Rebastinib",Rebastinib(DCC-2036),Rebastinib(DCC2036),cc-606,cc606,T2640,S2634}

> <pdid>
PD010907

> <targets>
{Bcr-Abl,Apoptosis,FLT3,Src}

> <classes>
{Angiogenesis,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25066467}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -3.9073    5.2494    0.0000 C   0  0
   -5.2089    5.9949    0.0000 C   0  0
   -6.5053    5.2404    0.0000 C   0  0
   -6.5002    3.7404    0.0000 C   0  0
   -5.1985    2.9949    0.0000 C   0  0
   -7.8070    5.9859    0.0000 Cl  0  0
   -5.2141    7.4949    0.0000 Cl  0  0
   -2.6109    6.0039    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    2.5764    7.5048    0.0000 C   0  0
    3.8715    8.2616    0.0000 O   0  0
    1.2730    8.2489    0.0000 C   0  0
    1.2647    9.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 16 21  1  0
 15 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22266

> <plate>
PLATE 004

> <well>
E5

> <supplier_cmpd_name>
Poziotinib

> <ctcr_id>
11529

> <supplier_cmpd_id>
T2630

> <smiles>
COc1c(cc2c(c1)ncnc2Nc1c(c(c(cc1)Cl)Cl)F)OC1CCN(CC1)C(=O)C=C

> <pd_targets>
{EGFR,ERBB2,ERBB4,ERBB3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System","Signaling by GPCR","Nervous system development","Transmission across Chemical Synapses","GPCR downstream signalling","Axon guidance","
Neurotransmitter receptors and postsynaptic signal transmission","G alpha (q) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","Gastrin-CREB signalli
ng pathway via PKC and MAPK","Sema4D in semaphorin signaling","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-te
rm potentiation"}

> <broad_targets>
{EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{Poziotinib,1092364-38-9,1092364389,UNII-OEI6OOU6IK,UNIIOEI6OOU6IK,HM781-36B,HM78136B,NOV120101,OEI6OOU6IK,HM-78136B,NOV-120101,MFCD28044290,"1092364-38-9 (free base)","1092364389 (free base)","HM 781
-36B","HM 78136B",HM-781-36B,"Poziotinib (INN)","Poziotinib (HM781-36B)","Poziotinib (HM78136B)",Tube707,C23H21Cl2FN4O3,GTPL7903,SCHEMBL33917,T2630}

> <pdid>
PD012535

> <targets>
{HER2,EGFR,HER1,HER4,Apoptosis}

> <classes>
{Angiogenesis,JAK/STAT signaling,Tyrosine Kinase/Adaptors,Apoptosis,JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25127713}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    1.9379   -7.7614    0.0000 O   0  0
    2.9671   -8.8527    0.0000 C   0  0
    2.5361  -10.2895    0.0000 O   0  0
    4.4274   -8.5064    0.0000 C   0  0
    4.8578   -7.0713    0.0000 N   0  0
    6.2725   -6.5725    0.0000 N   0  0
    6.2352   -5.0730    0.0000 N   0  0
    4.8092   -4.6676    0.0000 C   0  0
    3.9463   -5.8801    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1852   -3.0091    0.0000 F   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Br  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22267

> <plate>
PLATE 004

> <well>
E6

> <supplier_cmpd_name>
MK-8245

> <ctcr_id>
5072

> <supplier_cmpd_id>
T2650

> <smiles>
OC(=O)Cn1nnc(n1)c2onc(c2)N3CCC(CC3)Oc4cc(F)ccc4Br

> <pd_targets>
{SCD1,SCD}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{SCD}

> <broad_moa>
{"stearoyl-CoA desaturase inhibitor"}

> <synonyms>
{K824,MK-8245,MK8245,1030612-90-8,1030612908,"MK 8245",UNII-537E7QE8LX,UNII537E7QE8LX,537E7QE8LX,CHEMBL1938870,C17H16BrFN6O4,cc-136,cc136,MLS006011144,SCHEMBL472978,DTXSID80145625,HMS3654I12,AMY23640,
BCP02516,EX-A2267,EXA2267,ABP000840,BDBM50362592,MFCD20039622,s1158,ZINC43195878,AKOS02675058,T2650,S1158}

> <pdid>
PD012781

> <targets>
{Dehydrogenase,Stearoyl-CoA Desaturase (SCD)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24988881}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4994    0.7568    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    9.0976   -3.7432    0.0000 O   0  0
    7.7985   -1.4932    0.0000 N   0  0
    3.9008   -3.7437    0.0000 C   0  0
    2.6004   -2.9959    0.0000 C   0  0
    1.3026   -3.7480    0.0000 C   0  0
    1.3050   -5.2480    0.0000 C   0  0
    2.6053   -5.9959    0.0000 C   0  0
    3.9031   -5.2438    0.0000 C   0  0
    0.0065   -6.0005    0.0000 C   0  0
   -1.2942   -5.2534    0.0000 F   0  0
    0.0094   -7.5005    0.0000 F   0  0
   -1.2910   -6.7532    0.0000 F   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 24  2  0
 28 29  1  0
 29 30  2  0
 30 22  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22268

> <plate>
PLATE 004

> <well>
E7

> <supplier_cmpd_name>
GSK429286A

> <ctcr_id>
3127

> <supplier_cmpd_id>
T2633

> <smiles>
CC1=C(C(CC(=O)N1)c2ccc(cc2)C(F)(F)F)C(=O)Nc3cc4cn[nH]c4cc3F

> <pd_targets>
{RPS6KA1,ROCK1,RPS6KB1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase DMPK family","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","AGC 
protein kinase p70 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","DMPK family","RSK subfamily","Rho kinase","p70 subfamily"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","MTOR signalling","Toll-like Receptor Cascades","Axon guidance","mTORC1-mediated sign
alling","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","MAP kinase activation","Sema4D induced cell migra
tion and growth-cone collapse","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS-16226,AS16226,HY-11000,HY11000,FT-0735355,FT0735355,GSK429286A,864082-47-3,864082473,RHO-15,RHO15,"GSK 429286",C21H16F4N4O2,cc-634,cc634,CHEMBL375312,GTPL9356,SCHEMBL2801740,BDBM14055,CHEBI:91332,
"dihydropyridone indazole amide 15",DTXSID70463946,SYN1071,BCPP000217,HMS3244C07,HMS3244C08,H,T2633,SY-RHO-15,S1474,"RHO-15   (GSK429286A)"}

> <pdid>
PD011177

> <targets>
{ROCK1,ROCK}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage,Cytoskeleton,Stem Cell/Wnt,TGF-beta/Smad}

> <pubchem_cids>
{11373846}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
   -5.1639   -7.1162    0.0000 C   0  0
   -3.6967   -7.4283    0.0000 C   0  0
   -3.2334   -8.8550    0.0000 C   0  0
   -1.7662   -9.1671    0.0000 C   0  0
   -0.7624   -8.0525    0.0000 C   0  0
   -1.2256   -6.6258    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -2.1567   -3.7722    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2147    3.8589    0.0000 C   0  0
   -0.7532    5.2861    0.0000 N   0  0
   -1.6366    6.4985    0.0000 C   0  0
    0.7459    5.2880    0.0000 C   0  0
    1.7480    6.4042    0.0000 N   0  0
    3.2157    6.0944    0.0000 C   0  0
    3.6813    4.6685    0.0000 N   0  0
    2.6792    3.5523    0.0000 C   0  0
    3.1448    2.1264    0.0000 N   0  0
    1.2115    3.8621    0.0000 C   0  0
   -2.6928   -6.3138    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 19 13  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 20  1  0
 30 24  1  0
  6 31  2  0
 31  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22269

> <plate>
PLATE 004

> <well>
E8

> <supplier_cmpd_name>
GSK2656157

> <ctcr_id>
7881

> <supplier_cmpd_id>
T2654

> <smiles>
Cc1cccc(CC(=O)N2CCc3c(F)c(ccc23)c4cn(C)c5ncnc(N)c45)n1

> <pd_targets>
{EIF2AK1,EIF2AK3,CYP2C9,EIF2AK4,EIF2AK2,CYP3A4,RIPK1,MAP3K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 2","Cytochrome P450 family 3","Other protein kinase group","Cytochrome P450 family 2C","Cytochrome P450 family 3A","TKL protei
n kinase group","STE protein kinase group","Other protein kinase PEK family","Cytochrome P450 2C9","Cytochrome P450 3A4","TKL protein kinase RIPK family","STE protein kinase STE11 family","Other prote
in kinase HRI","Other protein kinase PEK subfamily","Other protein kinase GCN2 subfamily","Other protein kinase PKR","STE protein kinase MEKK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Kinases (EC 2.7.x.x)","Receptor kinases","CYP2 family: drug metabolising subset","CYP3 family","STE: Homologs of yeast Sterile 7","Sterile 1
1","Sterile 20 kinases","Other protein kinases","TKL: Tyrosine kinase-like","STE11 family","PEK family","Receptor interacting protein kinase (RIPK) family","Other PEK family kinases","PEK subfamily","
GCN2 subfamily"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Metabolism of proteins",Metabolism,Disease,"Immune System","Cellular responses to stress","Unfolded Protein Response (UPR)","Biological oxidations","Infectio
us disease","Metabolism of lipids","Innate Immune System","Response of EIF2AK1 (HRI) to heme deficiency","PERK regulates gene expression","Phase I - Functionalization of compounds","Response of EIF2AK
4 (GCN2) to amino acid deficiency","Influenza Infection","Biosynthesis of specialized proresolving mediators (SPMs)","Toll-like Receptor Cascades","Cytochrome P450 - arranged by substrate type","NS1 M
ediated Effects on Host Pathways","Biosynthesis of DHA-derived SPMs","Toll Like Receptor 4 (TLR4) Cascade",Xenobiotics,"Inhibition of PKR","Biosynthesis of maresins","MyD88-independent TLR4 cascade","
CYP2E1 reactions","Biosynthesis of maresin-like SPMs","TRIF(TICAM1)-mediated TLR4 signaling","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{}

> <broad_moa>
{"PERK inhibitor"}

> <synonyms>
{GSK2656157,1337532-29-2,1337532292,GSK-2656157,CHEMBL2441340,C23H21FN6O,SCHEMBL870782,"GSK 2656157",GTPL9544,"PERK inhibitor GSK2656157",EX-A439,EXA439,CHEBI:139047,HMS3652P16,HMS3747M09,HMS3868L13,A
OB87106,BCP09007,2448AH,BDBM50442166,MFCD27997885,s7033,ZINC961,T2654,S7033}

> <pdid>
PD012674

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{53469059}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    4.9573   -8.7775    0.0000 C   0  0
    4.4162   -7.3785    0.0000 O   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 N   0  0
    2.5242    2.0130    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
    0.0000    3.2286    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.0833    2.5536    0.0000 F   0  0
   -2.7307    0.4880    0.0000 F   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 N   0  0
   -1.4011   -2.9095    0.0000 C   0  0
   -2.8823   -3.0806    0.0000 C   0  0
   -3.1625   -4.5542    0.0000 C   0  0
   -1.8476   -5.2761    0.0000 C   0  0
   -0.7547   -4.2486    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
   -0.4258   -9.2595    0.0000 C   0  0
   -1.9086   -9.0334    0.0000 O   0  0
    0.1197  -10.6577    0.0000 N   0  0
   -0.8177  -11.8297    0.0000 C   0  0
   -0.2746  -13.2280    0.0000 C   0  0
   -1.2138  -14.3975    0.0000 C   0  0
   -2.6963  -14.1689    0.0000 N   0  0
   -3.6356  -15.3384    0.0000 C   0  0
   -3.2395  -12.7707    0.0000 C   0  0
   -2.3002  -11.6011    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 18 24  1  0
 24  9  1  0
 24 25  2  0
 25  6  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22270

> <plate>
PLATE 004

> <well>
E9

> <supplier_cmpd_name>
RO 3280

> <ctcr_id>
11928

> <supplier_cmpd_id>
T2634

> <smiles>
COc1c(Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)ccc(c1)C(=O)NC1CCN(C)CC1

> <pd_targets>
{PLK1,FER,TTK,PLK3,PLK2,MYLK,DAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","Tyrosine protein kinase Fer family","Other protein
 kinase TTK family","CAMK protein kinase MLCK family","CAMK protein kinase DAPK family","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","Myosin Light Chai
n Kinase (MLCK) family","Death-associated kinase (DAPK) family","Polo-like kinase (PLK) family","Non-receptor tyrosine kinases (nRTKs)","TTK family","Fer family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction","Gene expression (Transcription)",Disease,"Programmed Cell Death",Mitotic,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Infectious dis
ease","Signaling by Rho GTPases",Apoptosis,"Mitotic G2-G2/M phases","Signaling by SCF-KIT","Generic Transcription Pathway","Leishmania infection","RHO GTPase Effectors","Caspase activation via extrins
ic apoptotic signalling pathway","G2/M Transition","Transcriptional Regulation by TP53","Leishmania parasite growth and survival","RHO GTPases activate PAKs","Caspase activation via Dependence Recepto
rs in the absence of ligand","Centrosome maturation","Regulation of TP53 Activity","Anti-inflammatory response favouring Leishmania parasite infection","Loss of proteins required for interphase microt
ubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","CD163 mediating an anti-inflammatory response","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ro3280,1062243-51-9,1062243519,PharmaGSID_48511,PharmaGSID48511,PharmaGSID-48511,"PharmaGSID 48511",Ro5203280,CHEMBL2392553,"Ro 3280",79C,DSSTox_CID_28485,DSSToxCID28485,DSSTox-CID-28485,"DSSTox CID 
28485",DSSTox_RID_82762,DSSToxRID82762,DSSTox-RID-82762,"DSSTox RID 82762",DSSTox_GSID_48511,DSSToxGSID48511,DSSTox-GSID-48511,"DSSTox GSID 48511",GTPL9403,SCHEMBL1559146,DTXSID4048511,AOB5394,C27H35F
2N7O3,HMS3653O21,Ro-3280,BCP07189,EX-A2150,EXA2150,Tox21_303518,Tox21303518,Tox21-303518,"Tox21 303518",BDBM50435,T2634,"RO 3280"}

> <pdid>
PD010383

> <targets>
{PLK,PLK1}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{25015677}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    8.6552    9.4120    0.0000 F   0  0
    8.3576    7.9418    0.0000 C   0  0
    6.9355    7.4648    0.0000 F   0  0
    7.2333    8.9348    0.0000 F   0  0
    9.4820    6.9477    0.0000 O   0  0
    9.1843    5.4767    0.0000 C   0  0
   10.3067    4.4816    0.0000 C   0  0
   10.0061    3.0121    0.0000 C   0  0
    8.5831    2.5375    0.0000 C   0  0
    8.2794    1.0677    0.0000 N   0  0
    6.8550    0.5950    0.0000 C   0  0
    5.7343    1.5920    0.0000 O   0  0
    6.5517   -0.8722    0.0000 C   0  0
    7.5554   -1.9869    0.0000 S   0  0
    6.8054   -3.2859    0.0000 C   0  0
    5.3382   -2.9741    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.4607    3.5327    0.0000 C   0  0
    7.7613    5.0023    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 24  1  0
  9 30  1  0
 30 31  2  0
 31  6  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22271

> <plate>
PLATE 004

> <well>
E10

> <supplier_cmpd_name>
OSI 930

> <ctcr_id>
6873

> <supplier_cmpd_id>
T2624

> <smiles>
FC(F)(F)Oc1ccc(NC(=O)c2sccc2NCc3ccnc4ccccc34)cc1

> <pd_targets>
{KIT,CYP3A4,RAF1,KDR,LCK,CSF1R,FLT1,FLT4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 3","TK protein kinase group","Cytochrome P450 family 3A","TKL protein kinase group","Tyrosine protein kinase PDGFR family","Cy
tochrome P450 3A4","TKL protein kinase RAF family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP3 family","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","Receptor tyrosine kinases (RTKs)","RAF family","Non-recep
tor tyrosine kinases (nRTKs)","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Src family"}

> <pathway_reactome>
{Disease,Metabolism,"Signal Transduction","Gene expression (Transcription)","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","MAPK family signa
ling cascades","Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Signaling by KIT in disease","Biosynthesis of specialized proresolving mediators (SPMs)"
,"MAPK1/MAPK3 signaling","Signaling by VEGF","HIV Infection","Generic Transcription Pathway","Drug resistance of KIT mutants","Biosynthesis of DHA-derived SPMs","RAF/MAP kinase cascade","VEGFA-VEGFR2 
Pathway","Host Interactions of HIV factors","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","Dasatinib-resistant KIT mutants","Biosynthesis of maresins","Negative regulation 
of MAPK pathway","VEGFR2 mediated cell proliferation","The role of Nef in HIV-1 replication and disease pathogenesis","VEGF binds to VEGFR leading to receptor dimerization","Biosynthesis of maresin-li
ke SPMs","Negative feedback regulation of MAPK pathway","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Nef Mediated CD4 Down-regulation"}

> <broad_targets>
{FLT1,KDR,KIT}

> <broad_moa>
{"KIT inhibitor","VEGFR inhibitor"}

> <synonyms>
{SI93,G1PEG5Q9Y2,CHEMBL1614710,C22H16F3N3O2S,cc-339,cc339,MLS006010277,SCHEMBL633719,GTPL9383,CHEBI:91433,DTXSID60993606,HMS3295O11,HMS3654H03,AOB87749,BCP02118,EX-A2118,EXA2118,ZINC3962535,BDBM503568
77,NSC766887,NSC800811,s1220,AKOS026750567,BCP9001037,CCG-264867,CCG264867,CS,T2624,S1220,"OSI 930",OSI-930}

> <pdid>
PD003487

> <targets>
{"c-Kit | VEGFR-PDGFR",CSF-1R,VEGFR,c-Kit,Apoptosis,c-Fms}

> <classes>
{Protein Tyrosine Kinase,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{9868037}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    6.4894   -3.7601    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4833   -9.7648    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.6012    3.0008    0.0000 N   0  0
   -3.9020    3.7494    0.0000 C   0  0
   -4.0450    5.2297    0.0000 C   0  0
   -5.5133    5.5365    0.0000 C   0  0
   -6.1303    6.9018    0.0000 C   0  0
   -7.6237    7.0513    0.0000 C   0  0
   -8.4990    5.8332    0.0000 O   0  0
   -8.2418    8.4190    0.0000 N   0  0
   -9.7351    8.5685    0.0000 C   0  0
  -10.3548    9.9345    0.0000 C   0  0
  -11.8477   10.0809    0.0000 C   0  0
  -12.7209    8.8613    0.0000 C   0  0
  -12.1013    7.4953    0.0000 C   0  0
  -12.9745    6.2756    0.0000 F   0  0
  -10.6084    7.3488    0.0000 C   0  0
   -6.2588    4.2348    0.0000 N   0  0
   -5.2512    3.1236    0.0000 N   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
 19 31  1  0
 31 32  1  0
 32 17  2  0
 15 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 14  1  0
 36 37  2  0
 37 11  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22272

> <plate>
PLATE 004

> <well>
E11

> <supplier_cmpd_name>
Barasertib

> <ctcr_id>
5723

> <supplier_cmpd_id>
T2602

> <smiles>
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

> <pd_targets>
{MAP2K2,ABL1,KIT,RET,FLT1,CHEK2,ERBB4,CDK13,EGFR,LYN,CDK16,KDR,AURKA,FLT3,MAP3K20,CDK11B,MUSK,IRAK3,SRMS,STK36,AURKB,AURKC,AXL,BLK,ERBB2,LTK,PAK1,LCK,PDGFRB,RPS6KB1,CDK11A,PDGFRA,TEK,CIT,AAK1,YES1,MAP
3K7,BTK,TNIK,PLK4,HCK,RIPK2,DSTYK,CSK,FLT4,MET,MKNK2,TTK,CSF1R,CDK7,MAP2K1,ANKK1,STK10,CDKL2,HIPK3,EIF2AK1,HIPK2,TIE1,MAP4K4,MAP4K5,MAP3K19,DDR1,HIPK4,TUBA1A,EPHB6,MAP4K2,MAP2K5,CSNK1D,DDR2,MST1R,ZAP7
0}

> <pathway_gtopdb>
{Enzyme,"Structural protein","Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","CAMK protein kinase group","CMGC protein kinase group","Other protein 
kinase group","TKL protein kinase group","AGC protein kinase group","CK1 protein kinase group","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR fami
ly","Tyrosine protein kinase Ret family","Tyrosine protein kinase VEGFR family","CAMK protein kinase RAD53 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Src family","CMGC prot
ein kinase CDK family","Other protein kinase AUR family","TKL protein kinase MLK family","Tyrosine protein kinase Musk family","TKL protein kinase IRAK family","Other protein kinase ULK family","Tyros
ine protein kinase Axl family","Tyrosine protein kinase Alk family","STE protein kinase STE20 family","AGC protein kinase RSK family","Tyrosine protein kinase Tie family","AGC protein kinase DMPK fami
ly","Other protein kinase NAK family","Tyrosine protein kinase Tec family","Other protein kinase PLK family","TKL protein kinase RIPK family","Tyrosine protein kinase Csk family","Tyrosine protein kin
ase Met family","CAMK protein kinase MAPKAPK family","Other protein kinase TTK family","CMGC protein kinase CDKL family","CMGC protein kinase DYRK family","Other protein kinase PEK family","STE protei
n kinase STE11 family","Tyrosine protein kinase DDR family","CK1 protein kinase CK1 family","Tyrosine protein kinase Syk family","CMGC protein kinase TAIRE subfamily","TKL protein kinase MLK subfamily
","CMGC protein kinase PITSLRE subfamily","Tyrosine protein kinase Srm","STE protein kinase PAKA subfamily","AGC protein kinase p70 subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase T
AK1 subfamily","STE protein kinase MSN subfamily","CAMK protein kinase MNK subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase SLK subfamily","CMGC protein kinase HIPK subfamily","Othe
r protein kinase HRI","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Other protein targets","Kinases (EC 2.7.x.x)","Catalytic receptors",Tubulins,"STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","CAMK: Calcium/
calmodulin-dependent protein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","STE7 family","TK: Tyrosine kinase","CAMK-like (CA
MKL) family","Cyclin-dependent kinase (CDK) family","Other protein kinases","TKL: Tyrosine kinase-like","STE20 family","RSK family","DMPK family","MAPK-Activated Protein Kinase (MAPKAPK) family","Cycl
in-dependent kinase-like (CDKL) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Casein kinase 1 (CK1) family","Non-receptor tyrosine kinases (nRTKs)","Receptor 
tyrosine kinases (RTKs)","CHK1 subfamily","CRK7 subfamily","TAIRE subfamily","Aurora kinase (Aur) family","Mixed Lineage Kinase (MLK) family","PITSLRE subfamily","Interleukin-1 receptor-associated kin
ase (IRAK) family","Unc-51-like kinase (ULK) family","PAKA subfamily","p70 subfamily","Other DMPK family kinases","NAK family","MSN subfamily","Polo-like kinase (PLK) family","Receptor interacting pro
tein kinase (RIPK) family","Other-unique family","MKN subfamily","TTK family","CDK7 subfamily","SLK subfamily","HIPK subfamily","PEK family","KHS subfamily","STE20 subfamily","Abl family","Type III RT
Ks: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIV RTKs: RET","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family",
"Src family","MLK subfamily","Type IX RTKs: MuSK","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XII RTKs: TIE fa
mily of angiopoietin receptors","TAK1 subfamily","Tec family","Csk family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Other PEK family kinases","Type XVI RTKs: DDR (collagen recept
or) family","Type XIII RTKs: Ephrin receptor family","Syk family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Developmental Biology","Gene expression (Transcription)","Neuronal System","Cell Cycle","Extracellular matrix organization","Immune System","Vesicle-mediated transport"
,"Cellular responses to external stimuli","Signaling by Receptor Tyrosine Kinases","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","Nervous syst
em development","RNA Polymerase II Transcription","Transmission across Chemical Synapses","Signaling by GPCR",Mitotic,"ECM proteoglycans","Innate Immune System","Signaling by Non-Receptor Tyrosine Kin
ases","Intracellular signaling by second messengers","MTOR signalling","MAPK family signaling cascades","Signaling by Rho GTPases","Membrane Trafficking","Cellular responses to stress","Non-integrin m
embrane-ECM interactions","Adaptive Immune System","Signaling by NTRKs","Leishmania infection","Signaling by KIT in disease","Axon guidance","Signaling by VEGF","Generic Transcription Pathway","Neurot
ransmitter receptors and postsynaptic signal transmission","GPCR downstream signalling","Signaling by Insulin receptor","Mitotic G2-G2/M phases","Toll-like Receptor Cascades","Signaling by PTK6","M Ph
ase","HIV Infection","PIP3 activates AKT signaling","mTORC1-mediated signalling","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","RHO GTPase Effectors","Clathrin-mediated endocytosis","Cellula
r Senescence","Oncogenic MAPK signaling","Neutrophil degranulation","Response of EIF2AK1 (HRI) to heme deficiency","Signaling by MST1","TCR signaling","Signaling by NTRK1 (TRKA)","Parasite infection",
"Drug resistance of KIT mutants","RET signaling","VEGF ligand-receptor interactions","Transcriptional Regulation by TP53","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling
 events","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Insulin receptor signalling cascade","G2/M Transition","Toll Like Receptor 2 (TLR2) Cascade","PTK6 Down-Regulation","Mitotic 
Metaphase and Anaphase","Transcriptional regulation by RUNX1","Semaphorin interactions","EPH-Ephrin signaling","Host Interactions of HIV factors","Negative regulation of the PI3K/AKT network","Drug re
sistance of PDGFR mutants","RAF/MAP kinase cascade","RHO GTPases activate CIT","Cargo recognition for clathrin-mediated endocytosis","Toll Like Receptor 4 (TLR4) Cascade","Oxidative Stress Induced Sen
escence","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Transcriptional Regulation by VENTX","HIV Life Cycle","Generation of second messenger molecules","Signalling to ERKs","Leishm
ania phagocytosis","Dasatinib-resistant KIT mutants","VEGF binds to VEGFR leading to receptor dimerization","Regulation of TP53 Activity","Post NMDA receptor activation events","TP53 Regulates Transcr
iption of DNA Repair Genes","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","IRS-mediated s
ignalling","Centrosome maturation","Toll Like Receptor TLR6:TLR2 Cascade","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Sema4D in semaphorin signaling","EPHB-m
ediated forward signaling","The role of Nef in HIV-1 replication and disease pathogenesis",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Imatinib-resistant PDGFR mutants","MyD88-independent TLR4 c
ascade","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS mutants","Late Phase of HIV Life Cycle","Signalling to ERK5","Prolonged ERK activation events","FCGR3A-mediated phagoc
ytosis","Regulation of TP53 Expression and Degradation","Long-term potentiation","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Regulation of TP53 Activity through Phosphorylation
","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Sema4D induced cell migration and
 growth-cone collapse","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","Loss of proteins required for interphase
 microtubule organization from the centrosome","Nef and signal transduction","MAP kinase activation","Sema4D mediated inhibition of cell attachment and migration","Transcription of the HIV genome","Fr
s2-mediated activation","Regulation of TP53 Degradation","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","Loss of Nlp from mitotic centrosomes","activ
ated TAK1 mediates p38 MAPK activation","HIV Transcription Elongation","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NSC799356,s1147,ZINC16697102,AKOS025404840,BDBM50466808,MFCD10687152,NSC757444,722544-51-6,722544516,AZD1152-HQPA,AZD1152HQPA,AZD-1152HQPA,"Barasertib (AZD1152-HQPA)","Barasertib (AZD1152HQPA)",baras
ertib-hQPA,barasertibhQPA,UNII-29P8LWS24N,UNII29P8LWS24N,AZD-1152-HQPA,"INH 34","AZD1152 HPQA",29P8LWS24N,CHEMBL215152,INH-34,INH34,Bar,T2602,S1147,Barasertib,barasertib,AZD1152-HQPA(Barasertib)}

> <pdid>
PD003227

> <targets>
{Aurora B,Aurora,Aurora Kinase,Apoptosis}

> <classes>
{Cell Cycle,Apoptosis,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{16007391}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 32  0  0  1  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    1.2948   -3.7516    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -2.5986    0.0004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6057    7.5021    0.0000 N   0  0
   -3.9070    8.2498    0.0000 C   0  0
   -5.2043    7.4967    0.0000 O   0  0
   -3.9111    9.7506    0.0000 C   0  0  1  0  0  0
   -3.9144   11.2506    0.0000 C   0  0
   -2.6138   10.5037    0.0000 O   0  0
   -5.2123   10.4983    0.0000 C   0  0
   -5.2164   11.9983    0.0000 F   0  0
   -6.5133   11.2450    0.0000 F   0  0
   -6.5096    9.7453    0.0000 F   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -0.0036    6.0029    0.0000 Cl  0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  1
 22 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 18 29  1  0
 29 30  1  0
 29 31  2  0
 31 15  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22273

> <plate>
PLATE 004

> <well>
F2

> <supplier_cmpd_name>
AZD7545

> <ctcr_id>
8286

> <supplier_cmpd_id>
T2447

> <smiles>
CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2

> <pd_targets>
{PDK1,PDK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PDHK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"PDHK family"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PDK1}

> <broad_moa>
{"pyruvate dehydrogenase kinase inhibitor"}

> <synonyms>
{AZD7545,252017-04-2,252017042,AZD-7545,CHEMBL1231132,"AZD 7545",2q8g,Azd4575,C19H18ClF3N2O5S,GTPL9362,SCHEMBL6350247,AOB6866,AZD-7547,AZD7547,BCP07524,EX-A1208,EXA1208,ZINC1547088,2244AH,BDBM50236535
,MFCD25976792,s7517,AKOS027326647,"AZD 7545;AZD-7545","AZD 7545;AZD7545",CCG-269530,CCG269530,CS-1740,CS1740,D,S7517,AZD7545}

> <pdid>
PD003430

> <targets>
{PDHK}

> <classes>
{Metabolic Enzyme/Protease}

> <pubchem_cids>
{16741245}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 F   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 N   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 C   0  0
   -7.9195   -7.4968    0.0000 C   0  0
   -9.3862   -7.8110    0.0000 C   0  0
  -10.1383   -6.5131    0.0000 C   0  0
   -9.1364   -5.3968    0.0000 C   0  0
   -6.7990   -8.4912    0.0000 C   0  0
   -7.0993   -9.9608    0.0000 O   0  0
   -5.3759   -8.0169    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 13 25  1  0
 25 26  2  0
 26  9  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22274

> <plate>
PLATE 004

> <well>
F3

> <supplier_cmpd_name>
Vidofludimus

> <ctcr_id>
11743

> <supplier_cmpd_id>
T2601

> <smiles>
COc1cccc(c1)c1cc(F)c(NC(=O)C2=C(CCC2)C(=O)O)cc1

> <pd_targets>
{DHODH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.-.-.- Oxidoreductases"}

> <pathway_reactome>
{Metabolism,"Metabolism of nucleotides","Nucleobase biosynthesis","Pyrimidine biosynthesis"}

> <broad_targets>
{IL17A}

> <broad_moa>
{"dihydroorotate dehydrogenase inhibitor"}

> <synonyms>
{Vidofludimus,717824-30-1,717824301,4SC-101,4SC101,SC12267,UNII-8Y1PJ3VG81,UNII8Y1PJ3VG81,"SC 12267",8Y1PJ3VG81,CHEMBL197194,IMU-838,IMU838,4sc-101;SC12267,4sc101;SC12267,"Vidofludimus(4SC-101; SC1226
7)","Vidofludimus(4SC101; SC12267)",SC-12267,"Vidofludimus (INN)",SCHEMBL247888,GTPL9860,BDBM16111,DTXSID50431325,EX-A546,EXA546,IMU-83,IMU83,T2601}

> <pdid>
PD012716

> <targets>
{Human DHODH,Dihydroorotate Dehydrogenase,DNA/RNA Synthesis,Interleukin Related}

> <classes>
{Metabolism,Cell Cycle/DNA Damage,Immunology/Inflammation,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9820008}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0136    6.0070    0.0000 O   0  0
   -0.0210    7.5070    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2081    5.9890    0.0000 C   0  0
   -6.5058    5.2368    0.0000 O   0  0
   -5.2112    7.4898    0.0000 N   0  0
   -6.5102    8.2399    0.0000 C   0  0
   -6.5102    9.7399    0.0000 C   0  0
   -5.2111   10.4899    0.0000 O   0  0
   -3.9121    9.7399    0.0000 C   0  0
   -3.9121    8.2399    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -5.1985    2.9859    0.0000 F   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2986   -3.7517    0.0000 F   0  0
    1.2993   -3.7504    0.0000 F   0  0
    0.0007   -4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 13 22  1  0
 22 23  1  0
 22 24  2  0
 24  8  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27  4  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22275

> <plate>
PLATE 004

> <well>
F4

> <supplier_cmpd_name>
GNE7915

> <ctcr_id>
11452

> <supplier_cmpd_id>
T1945

> <smiles>
CCNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)c(F)c2)ncc1C(F)(F)F

> <pd_targets>
{TTK,LRRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TKL protein kinase group","Other protein kinase TTK family","TKL protein kinase LRRK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TKL: Tyrosine kinase-like","TTK family","Leucine-rich repeat kinase (LRRK) family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Non-Receptor Tyrosine Kinases","Signaling by PTK6","PTK6 promotes HIF1A stabilization"}

> <broad_targets>
{}

> <broad_moa>
{"leucine rich repeat kinase inhibitor"}

> <synonyms>
{GNE-7915,GNE7915,1351761-44-8,1351761448,"GNE 7915",CHEMBL2178134,GTPL8073,SCHEMBL7456100,HMS3653J13,HMS3674E09,AOB87767,BCP09873,EX-A1001,EXA1001,BDBM50398668,MFCD25977005,s7528,ZINC95578650,AKOS026
750276,CCG-269162,CCG269162,SB19411,NCGC00386346-05,NCGC0038634605,AK474042,AS-17060,AS17060,DA-3360,DA3360,T1945}

> <pdid>
PD003214

> <targets>
{LRRK2}

> <classes>
{Autophagy}

> <pubchem_cids>
{58539171}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    5.9983  -16.0976    0.0000 F   0  0
    4.5303  -15.7897    0.0000 C   0  0
    3.5299  -16.9074    0.0000 F   0  0
    4.9978  -17.2150    0.0000 F   0  0
    4.0618  -14.3639    0.0000 C   0  0
    5.0618  -13.2458    0.0000 C   0  0
    4.5935  -11.8208    0.0000 C   0  0
    3.1253  -11.5137    0.0000 C   0  0
    2.6539  -10.0888    0.0000 C   0  0
    1.1844   -9.7837    0.0000 N   0  0
    0.7130   -8.3588    0.0000 C   0  0
   -0.7552   -8.0517    0.0000 N   0  0
   -1.2234   -6.6267    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2449   -5.8157    0.0000 C   0  0
    1.7131   -7.2408    0.0000 C   0  0
    2.1253  -12.6318    0.0000 C   0  0
    2.5935  -14.0568    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 16  1  0
 25 19  1  0
 14 26  1  0
 26 27  2  0
 27 11  1  0
  8 28  1  0
 28 29  2  0
 29  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22276

> <plate>
PLATE 004

> <well>
F5

> <supplier_cmpd_name>
FLT3-IN-2

> <ctcr_id>
12394

> <supplier_cmpd_id>
T1938

> <smiles>
FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LT3IN,FLT3-IN-2,FLT3IN2,923562-23-6,923562236,STK321130,SCHEMBL1267746,EX-A604,EXA604,BCP15254,MFCD29472260,STK321130FLT3-IN-2),STK321130FLT3IN2),ZINC115706242,CS-5114,CS5114,BS-18247,BS18247,HY-1874
4,HY18744,"L-01,324","L01,324","STK-321130;STK 321130; FLT3-IN-2","STK321130;STK 321130; FLT3IN2",T1938}

> <pdid>
PD055882

> <targets>
{FLT3}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{59593294}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    9.0976   -3.7432    0.0000 F   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 F   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    6.4995   -3.7432    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18  8  1  0
 18 12  1  0
  5 19  1  0
 19 20  2  0
 20  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22277

> <plate>
PLATE 004

> <well>
F6

> <supplier_cmpd_name>
Spautin-1

> <ctcr_id>
8352

> <supplier_cmpd_id>
T1937

> <smiles>
Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1

> <pd_targets>
{USP10,USP13,PIK3C3}

> <pathway_gtopdb>
{Enzyme,Protease,Transferase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases","Phosphatidylinositol 3-kinase family"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction","DNA Damage Bypass","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Translesion synthesis by Y family DNA polymerases bypas
ses lesions on DNA template","PIP3 activates AKT signaling","Signaling by Insulin receptor","Termination of translesion DNA synthesis","PTEN Regulation","Insulin receptor signalling cascade","Regulati
on of PTEN stability and activity","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
{USP10,USP13}

> <broad_moa>
{"deubiquitinase inhibitor"}

> <synonyms>
{PAUTIN,Spautin-1,Spautin1,1262888-28-7,1262888287,6-Fluoro-N-(4-fluorobenzyl)quinazolin-4-amine,6FluoroN(4fluorobenzyl)quinazolin4amine,"Spautin 1",6-fluoro-N-((4-fluorophenyl)methyl)quinazolin-4-ami
ne,6fluoroN((4fluorophenyl)methyl)quinazolin4amine,CHEMBL2391504,6-Fluoro-N-((4-Fluorophenyl)methyl)-4-quinazolinamine,6FluoroN((4Fluorophenyl)methyl)4quinazolinamine,4-Quinazolinamine,4Quinazolinamin
e,6-fluoro-N-((4-fluorop,6fluoroN((4fluorop,T1937,5197}

> <pdid>
PD003300

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{51037431}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 N   0  0
   -5.2002    6.0029    0.0000 C   0  0
   -6.4990    5.2524    0.0000 O   0  0
   -5.2012    7.5037    0.0000 C   0  0
   -6.4992    8.2556    0.0000 C   0  0
   -6.4971    9.7556    0.0000 C   0  0
   -5.1970   10.5038    0.0000 C   0  0
   -5.1949   12.0038    0.0000 Cl  0  0
   -3.8990    9.7520    0.0000 C   0  0
   -3.9011    8.2520    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22278

> <plate>
PLATE 004

> <well>
F7

> <supplier_cmpd_name>
GSK3787

> <ctcr_id>
7446

> <supplier_cmpd_id>
T1941

> <smiles>
FC(F)(F)c1ccc(nc1)[S](=O)(=O)CCNC(=O)c2ccc(Cl)cc2

> <pd_targets>
{PPARD}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{Metabolism,"The citric acid (TCA) cycle and respiratory electron transport","Pyruvate metabolism and Citric Acid (TCA) cycle","Pyruvate metabolism","Regulation of pyruvate dehydrogenase (PDH) complex
"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor antagonist"}

> <synonyms>
{GSK3787,188591-46-0,188591460,GSK-3787,"GSK 3787",4-Chloro-N-(2-((5-(trifluoromethyl)-2-pyridinyl)sulfonyl)ethyl)benzamide,4ChloroN(2((5(trifluoromethyl)2pyridinyl)sulfonyl)ethyl)benzamide,CHEMBL5986
08,4-chloro-N-(2-(5-(trifluoromethyl)pyridin-2-yl)sulfonylethyl)benzamide,4chloroN(2(5(trifluoromethyl)pyridin2yl)sulfonylethyl)benzamide,Benzamide,4-chloro-N-(2-((5-(trifluoromethyl)-2-py,4chloroN(2(
(5(trifluoromethyl)2py,T1941,S8025}

> <pdid>
PD010261

> <targets>
{PPAR}

> <classes>
{}

> <pubchem_cids>
{2800647}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    6.4850   -8.2603    0.0000 C   0  0
    5.1876   -7.5074    0.0000 C   0  0
    3.8872   -8.2549    0.0000 C   0  0
    5.1845   -9.0074    0.0000 C   0  0
    5.1900   -6.0066    0.0000 N   0  0
    3.8919   -5.2533    0.0000 S   0  0
    2.5915   -6.0008    0.0000 O   0  0
    3.8888   -6.7533    0.0000 O   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 N   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 19  1  0
 24 25  1  0
 25 15  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22279

> <plate>
PLATE 004

> <well>
F8

> <supplier_cmpd_name>
CZC24832

> <ctcr_id>
5049

> <supplier_cmpd_id>
T1949

> <smiles>
CC(C)(C)NS(=O)(=O)c1cncc(c1)c2cc(F)c3nc(N)nn3c2

> <pd_targets>
{PIK3CG,PIK3CD,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Metabolism,"Immune System","Signal Transduction","Metabolism of lipids","Cytokine Signaling in Immune system","Signaling by Receptor Tyrosine Kinases","Phospholipid metabolism","Signaling by Interleu
kins","Signaling by Insulin receptor","PI Metabolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","Synthesis of PIPs at the plasma membrane","Interleukin r
eceptor SHC signaling","IRS-mediated signalling","PI3K Cascade"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{CZC24832,1159824-67-5,1159824675,"CZC 24832",CZC-24832,CHEMBL2064571,SCHEMBL936070,GTPL6653,AOB4312,DTXSID50655226,HMS3652D16,BCP08888,EX-A2044,EXA2044,BDBM50389420,FD5029,MFCD22417090,s7018,ZINC8470
8455,AKOS024458285,CCG-268214,CCG268214,CS-0710,CS0710,SB17239,NCGC00379179-07,NCGC0037917907,AS-7,AS7,T1949,S7018}

> <pdid>
PD003251

> <targets>
{PI3K,"Product Categories PI3K/Akt/mTORPI3K PI3K"}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{42623951}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 N   0  0
    1.3039    3.7494    0.0000 C   0  0
    2.6016    2.9971    0.0000 O   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 N   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22280

> <plate>
PLATE 004

> <well>
F9

> <supplier_cmpd_name>
SRPIN340

> <ctcr_id>
11589

> <supplier_cmpd_id>
T1954

> <smiles>
FC(F)(F)c1cc(NC(=O)c2ccncc2)c(cc1)N1CCCCC1

> <pd_targets>
{SRPK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase SRPK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","SRPK family"}

> <pathway_reactome>
{}

> <broad_targets>
{SRPK1,SRPK2}

> <broad_moa>
{"serine arginine protein kinase inhibitor"}

> <synonyms>
{SRPIN340,218156-96-8,218156968,"SRPIN 340",N-(2-(Piperidin-1-yl)-5-(trifluoromethyl)phenyl)isonicotinamide,N(2(Piperidin1yl)5(trifluoromethyl)phenyl)isonicotinamide,"SRPK inhibitor",SRPIN-340,N-(2-(1
-Piperidinyl)-5-(trifluoromethyl)phenyl)-4-pyridinecarboxamide,N(2(1Piperidinyl)5(trifluoromethyl)phenyl)4pyridinecarboxamide,CHEMBL4064277,N-(2-piperidin-1-yl-5-(trifluoromethyl,N(2piperidin1yl5(trif
luoromethyl,T1954}

> <pdid>
PD010372

> <targets>
{"Other Kinases",SRPK1,SRPK,"Virus Protease"}

> <classes>
{Tyrosine Kinase/Adaptors,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{2797577}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -5.2008   -2.9882    0.0000 N   0  0
   -6.5020   -3.7360    0.0000 C   0  0
   -7.8012   -2.9861    0.0000 C   0  0
   -7.8043   -1.4852    0.0000 O   0  0
   -9.1044   -0.7372    0.0000 C   0  0
   -9.1002   -3.7361    0.0000 C   0  0
   -9.1002   -5.2361    0.0000 C   0  0
   -7.8011   -5.9861    0.0000 C   0  0
   -6.5021   -5.2361    0.0000 C   0  0
  -10.3999   -5.9865    0.0000 N   0  0
  -11.7002   -5.2386    0.0000 C   0  0
  -12.9980   -5.9907    0.0000 C   0  0
  -12.9956   -7.4907    0.0000 O   0  0
  -11.6954   -8.2386    0.0000 C   0  0
  -10.3976   -7.4865    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.0120   -6.0044    0.0000 C   0  0
   -0.0163   -7.5043    0.0000 F   0  0
    1.2894   -5.2585    0.0000 F   0  0
    1.2847   -6.7583    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 14 30  2  0
 30 31  1  0
 31 32  2  0
 32 12  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22281

> <plate>
PLATE 004

> <well>
F10

> <supplier_cmpd_name>
PND-1186

> <ctcr_id>
11951

> <supplier_cmpd_id>
T1950

> <smiles>
CNC(=O)c1ccccc1Nc1cc(Nc2c(OC)cc(cc2)N2CCOCC2)ncc1C(F)(F)F

> <pd_targets>
{PTK2,MAPK10,MAPK9}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Fak family","CMGC protein kinase MAPK family","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","Fak family"}

> <pathway_reactome>
{Disease,"Immune System","Infectious disease","Innate Immune System","Leishmania infection","Toll-like Receptor Cascades","Parasite infection","Toll Like Receptor 5 (TLR5) Cascade","Leishmania phagocy
tosis","MyD88 cascade initiated on plasma membrane","FCGR3A-mediated phagocytosis","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of tran
scription factors"}

> <broad_targets>
{}

> <broad_moa>
{"focal adhesion kinase inhibitor"}

> <synonyms>
{ND118,PND-1186,PND1186,1061353-68-1,1061353681,VS-4718,VS4718,"PND 1186",SR2516,UNII-L2BD0MW4OL,UNIIL2BD0MW4OL,L2BD0MW4OL,"PND-1186 (VS-4718)","PND1186 (VS4718)",CHEMBL2430358,SR-2156,SR2156,"SR 2516
",SR-2516,"VS 4718",SCHEMBL47360,GTPL8742,CHEMBL3040440,AOB6018,EX-A505,EXA505,C25H26F3N5O3,HMS3673G09,BCP10711,2664AH,T1950}

> <pdid>
PD003237

> <targets>
{FAK,Apoptosis}

> <classes>
{Angiogenesis,Cytoskeletal Signaling,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25073775}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    4.2566    0.5871    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.8054   -4.6666    0.0000 N   0  0
    3.9195   -5.8781    0.0000 C   0  0
    2.4283   -5.7163    0.0000 O   0  0
    4.5250   -7.2514    0.0000 N   0  0
    5.9828   -7.5456    0.0000 C   0  0
    6.1372   -9.0377    0.0000 C   0  0
    4.7659   -9.6456    0.0000 C   0  0
    3.7640   -8.5292    0.0000 C   0  0
    2.2730   -8.6751    0.0000 C   0  0
    1.6521  -10.0406    0.0000 O   0  0
    1.4005   -7.4550    0.0000 N   0  0
    2.7343   -2.9815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -1.2996   -2.2502    0.0000 C   0  0
   -3.8990   -0.7508    0.0000 C   0  0
   -5.1981   -1.5008    0.0000 F   0  0
   -3.8995    0.7492    0.0000 F   0  0
   -5.1982   -0.0010    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17  2  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22282

> <plate>
PLATE 004

> <well>
F11

> <supplier_cmpd_name>
Alpelisib

> <ctcr_id>
7254

> <supplier_cmpd_id>
T1921

> <smiles>
Cc1nc(NC(=O)N2CCCC2C(=O)N)sc1c3ccnc(c3)C(C)(C)C(F)(F)F

> <pd_targets>
{PIK3CA,PIK3CG,PIK3CD,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,Metabolism,"Immune System","Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Cytokine Signaling in Immune system
","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Phospholipid metabolism","Signaling by Interleukins","Signaling by Insulin receptor","Signaling by FGFR1 in disease","PI Meta
bolism",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Insulin receptor signalling cascade","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","Interleukin receptor SHC
 signaling","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CA,PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{UNII-08W5N2C97Q,UNII08W5N2C97Q,CHEMBL2396661,08W5N2C97Q,C19H22F3N5O2S,4jps,"Piqray (TN)","Alpelisib (USAN:INN)",QCR-1,QCR1,"Alpelisib (JAN/USAN/INN)",cc-697,cc697,GTPL7955,SCHEMBL1911869,CHEBI:93752,
DTXSID70153355,EX-A405,EXA405,"BYL 719; BYL719",AOB87192,"NVP-BYL719 (BYL719)","NVPBYL719 (BYL719)",229,T1921,16986,S2814,Alpelisib,BYL-719,BYL719}

> <pdid>
PD003252

> <targets>
{PI3K}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{56649450}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
   24.5684   -7.1332    0.0000 C   0  0
   24.5705   -5.6332    0.0000 N   0  0
   25.8709   -4.8854    0.0000 C   0  0
   23.2723   -4.8801    0.0000 C   0  0
   23.2745   -3.3793    0.0000 C   0  0
   21.9763   -2.6262    0.0000 S   0  0
   21.9784   -1.1254    0.0000 S   0  0
   20.6802   -0.3723    0.0000 C   0  0
   20.6823    1.1285    0.0000 C   0  0
   19.3841    1.8816    0.0000 N   0  0
   19.3862    3.3824    0.0000 C   0  0
   20.6866    4.1302    0.0000 O   0  0
   18.0880    4.1355    0.0000 C   0  0
   18.0880    5.6355    0.0000 C   0  0
   16.7890    6.3855    0.0000 C   0  0
   15.4899    5.6355    0.0000 N   0  0
   15.4900    4.1355    0.0000 C   0  0
   16.7890    3.3855    0.0000 C   0  0
   14.1886    6.3833    0.0000 C   0  0
   14.1860    7.8833    0.0000 O   0  0
   12.8900    5.6310    0.0000 C   0  0
   11.5887    6.3787    0.0000 S   0  0
   10.2900    5.6265    0.0000 C   0  0
    8.9883    6.3719    0.0000 C   0  0
    7.6919    5.6174    0.0000 C   0  0
    7.6971    4.1174    0.0000 C   0  0
    6.4006    3.3629    0.0000 Cl  0  0
    8.9987    3.3719    0.0000 C   0  0
   10.2951    4.1264    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22283

> <plate>
PLATE 004

> <well>
G2

> <supplier_cmpd_name>
6H05

> <ctcr_id>
11457

> <supplier_cmpd_id>
T1931

> <smiles>
OC(=O)C(F)(F)F.CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)CSc1ccc(Cl)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"6H05 (trifluoroacetate)","6H05 trifluoroacetate","6H05 TFA","6H05 (TFA)","1469338-01-9 (free base)","1469338019 (free base)",s7330,HMS3653E14,"1469338-01-9(free base)","1469338019(free base)",HY-124
08A,HY12408A,AKOS026750271,CCG-270161,CCG270161,CS-3428,CS3428,DA-36141,DA36141,FT-0742955,FT0742955,SW219399-1,SW2193991,A14235,T1931,6H05}

> <pdid>
PD051237

> <targets>
{K-Ras(G12C)}

> <classes>
{MAPK}

> <pubchem_cids>
{86208069}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -3.8919   -5.2525    0.0000 Br  0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -1.2962   -3.7484    0.0000 O   0  0
   -6.4946   -3.7544    0.0000 O   0  0
   -7.7945   -3.0042    0.0000 C   0  0
   -9.0946   -3.7540    0.0000 C   0  0
   -9.0923   -5.2541    0.0000 C   0  0
  -10.3902   -6.0061    0.0000 C   0  0
  -11.6904   -5.2581    0.0000 C   0  0
  -12.9883   -6.0102    0.0000 F   0  0
  -11.6927   -3.7581    0.0000 C   0  0
  -10.3949   -3.0061    0.0000 C   0  0
  -10.3973   -1.5061    0.0000 F   0  0
   -3.9015    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 12  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 28 29  1  0
 13 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22284

> <plate>
PLATE 004

> <well>
G3

> <supplier_cmpd_name>
PH797804

> <ctcr_id>
6015

> <supplier_cmpd_id>
T1974

> <smiles>
CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C

> <pd_targets>
{MAPK14,MAPK11,ROCK2,MAPK12}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","AGC protein kinase group","CMGC protein kinase MAPK family","AGC protein kinase DMPK family","CMGC protein kinase p38 subfamily","AGC prote
in kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","DMPK family","p38 subfamily"
,"Rho kinase"}

> <pathway_reactome>
{"Immune System","Developmental Biology","Signal Transduction","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Toll-like Receptor Cascades","Axon guidance
","Signaling by NTRKs","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by NTRK1 (TRKA)","MyD88 cascade initiated on plasma membrane","Sema4D in semaphorin signaling","Signal
ling to ERKs","MAP kinase activation","Sema4D induced cell migration and growth-cone collapse","Signalling to RAS","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","Activation o
f the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{PH-797804,PH797804,586379-66-0,586379660,"PH 797804",UNII-SI09I1V827,UNIISI09I1V827,UNII-GEL7GRJ3R6,UNIIGEL7GRJ3R6,GEL7GRJ3R6,CHEMBL1088751,CHEBI:82715,SI09I1V827,PHA-797804,PHA797804,1358027-80-1,13
58027801,3hll,Kinome_3761,Kinome3761,Kinome-3761,"Kinome 3761",cc-53,cc53,MLS006011016,C22H19BrF2N2O3,"rac-PH 797804","racPH 797804",GTPL7818,SCHEMBL2015676,DTXSID70207,T1974,S2726}

> <pdid>
PD004869

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{22049997}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0103    7.5017    0.0000 N   0  0
   -1.3123    8.2482    0.0000 C   0  0
   -2.6088    7.4938    0.0000 O   0  0
   -1.3178    9.7490    0.0000 C   0  0
   -0.0199   10.5012    0.0000 C   0  0
   -0.0223   12.0012    0.0000 C   0  0
   -1.3226   12.7491    0.0000 C   0  0
   -2.6204   11.9970    0.0000 C   0  0
   -2.6180   10.4970    0.0000 C   0  0
   -3.9158    9.7449    0.0000 C   0  0
   -3.9213   12.7452    0.0000 C   0  0
   -3.9262   14.2453    0.0000 C   0  0
   -5.2277   14.9911    0.0000 C   0  0
   -6.5243   14.2370    0.0000 C   0  0
   -7.8280   14.9805    0.0000 O   0  0
   -9.1242   14.2241    0.0000 C   0  0
  -10.4272   14.9673    0.0000 F   0  0
   -9.1168   12.7241    0.0000 F   0  0
  -10.4194   13.4675    0.0000 F   0  0
   -6.5195   12.7370    0.0000 C   0  0
   -5.2180   11.9911    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  2  0
 33 23  1  0
 12 34  1  0
 34 35  2  0
 35  9  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22285

> <plate>
PLATE 004

> <well>
G4

> <supplier_cmpd_name>
Sonidegib

> <ctcr_id>
4291

> <supplier_cmpd_id>
T1926

> <smiles>
CC1CN(CC(C)O1)c2ccc(NC(=O)c3cccc(c3C)c4ccc(OC(F)(F)F)cc4)cn2

> <pd_targets>
{SMO,SHH}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Frizzled family G protein-coupled receptor","Smoothened receptor (frizzled family GPCR)"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Class Frizzled GPCRs"}

> <pathway_reactome>
{"Organelle biogenesis and maintenance",Disease,"Cilium Assembly","Diseases of signal transduction by growth factor receptors and second messengers","Cargo trafficking to the periciliary membrane","Hh
 mutants abrogate ligand secretion","BBSome-mediated cargo-targeting to cilium","HHAT G278V doesn't palmitoylate Hh-Np"}

> <broad_targets>
{SMO}

> <broad_moa>
{"smoothened receptor antagonist"}

> <synonyms>
{"Sonidegib;LDE225; NVP-LDE 225","Sonidegib;LDE225; NVPLDE 225",SCHEMBL555313,CHEMBL2141738,HMS3655F04,AKOS026750268,NCGC00387854-03,NCGC0038785403,AK198959,FT-0667957,FT0667957,A25438,T1926,S2151,Son
idegib,"LDE225 (NVP-LDE225, Erismodegib)","LDE225 (NVP-LDE225,Erismodegib)"}

> <pdid>
PD003504

> <targets>
{Hedgehog/Smoothened}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{53396339}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 45 51  0  0  0  0            999 V2000
   -1.2926    8.2353    0.0000 C   0  0
    0.0078    7.4877    0.0000 N   0  0
    1.3055    8.2401    0.0000 C   0  0
    2.6059    7.4926    0.0000 C   0  0
    2.6088    5.9925    0.0000 N   0  0
    1.3111    5.2402    0.0000 C   0  0
    0.0106    5.9877    0.0000 C   0  0
    3.9087    5.2425    0.0000 C   0  0
    5.2075    5.9929    0.0000 C   0  0
    6.5068    5.2432    0.0000 N   0  0
    6.5073    3.7432    0.0000 C   0  0
    7.8057    2.9905    0.0000 N   0  0
    7.8041    1.4897    0.0000 C   0  0
    6.5026    0.7438    0.0000 C   0  0
    6.4978   -0.7562    0.0000 C   0  0
    7.7945   -1.5103    0.0000 C   0  0
    9.0959   -0.7644    0.0000 N   0  0
   10.3926   -1.5185    0.0000 C   0  0
    9.1007    0.7356    0.0000 C   0  0
   10.4021    1.4814    0.0000 O   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    3.8984    0.7484    0.0000 C   0  0
    2.5995    1.4986    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -5.8697    2.7526    0.0000 C   0  0
   -6.6176    1.4524    0.0000 C   0  0
    5.2084    2.9929    0.0000 C   0  0
    3.9091    3.7425    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 13  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 21  1  0
 25 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 32  1  0
 38 39  1  0
 39 29  1  0
 39 40  2  0
 34 41  1  0
 41 42  1  0
 42 43  1  0
 43 41  1  0
 11 44  1  0
 44 45  2  0
 45  8  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22286

> <plate>
PLATE 004

> <well>
G5

> <supplier_cmpd_name>
RN486

> <ctcr_id>
13654

> <supplier_cmpd_id>
T1976

> <smiles>
CN1CCN(CC1)c1cnc(Nc2cc(cn(C)c2=O)c2c(CO)c(ccc2)n2ccc3cc(cc(F)c3c2=O)C2CC2)cc1

> <pd_targets>
{TEC,BTK,SLK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase Tec family","STE protein kinase STE20 family","STE protein kinase SLK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE20 family","Non-recept
or tyrosine kinases (nRTKs)","SLK subfamily","Tec family"}

> <pathway_reactome>
{"Immune System",Disease,"Cytokine Signaling in Immune system","Infectious disease","Signaling by Interleukins","Leishmania infection",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Parasite infe
ction","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RN486,1242156-23-5,1242156235,RN-486,"RN 486",CHEMBL2057918,"compound 29 (PMID 22394077)",QCR-5,QCR5,GTPL8249,SCHEMBL1724904,C35H35FN6O3,DTXSID40677215,EX-A537,EXA537,HMS3741M17,BCP07289,BDBM50388189
,MFCD24682729,NSC781417,s7080,ZINC72319591,AKOS026750290,CCG-270209,CCG270209,CS-18,CS18,T1976}

> <pdid>
PD021552

> <targets>
{BTK}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{46908026}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 Cl  0  0
   -6.2524    0.2436    0.0000 N   0  0
   -7.7454    0.3952    0.0000 C   0  0  2  0  0  0
   -8.4584    1.7093    0.0000 C   0  0  1  0  0  0
   -7.6746    2.9883    0.0000 F   0  0
   -9.9579    1.7482    0.0000 C   0  0
  -10.7413    0.4691    0.0000 N   0  0
  -12.2415    0.5080    0.0000 C   0  0
  -13.2244    1.5929    0.0000 C   0  0
  -14.3106    0.5583    0.0000 O   0  0
  -13.2760   -0.5278    0.0000 C   0  0
  -10.0252   -0.8490    0.0000 C   0  0
   -8.5257   -0.8879    0.0000 C   0  0
   -5.4979   -1.0529    0.0000 N   0  0
   -4.0317   -0.7359    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3032   -3.7490    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 16 21  1  0
 21 22  1  0
 22 12  1  0
 11 23  1  0
 23 24  2  0
 24  8  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
  2 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22287

> <plate>
PLATE 004

> <well>
G6

> <supplier_cmpd_name>
GNE9605

> <ctcr_id>
11462

> <supplier_cmpd_id>
T1770

> <smiles>
FC(c1cnc(Nc2c(Cl)n([C@@H]3[C@@H](F)CN(C4COC4)CC3)nc2)nc1NC)(F)F

> <pd_targets>
{LRRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase LRRK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Leucine-rich repeat kinase (LRRK) family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Non-Receptor Tyrosine Kinases","Signaling by PTK6","PTK6 promotes HIF1A stabilization"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GNE-9605,GNE9605,1536200-31-3,1536200313,CHEMBL3122117,"GNE 9605",GTPL7919,BCP10209,EX-A2064,EXA2064,BDBM50448110,s7368,AKOS032947345,ZINC103260612,CCG-269231,CCG269231,CS-3297,CS3297,SB19412,NCGC003
86367-02,NCGC0038636702,NCGC00386367-03,NCGC0038636703,NCGC00386367-04,NCGC0038636704,BS-15967,BS15967,HY-12282,HY12282,Q27077825,T1770}

> <pdid>
PD021563

> <targets>
{LRRK2}

> <classes>
{Autophagy}

> <pubchem_cids>
{76328936}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 36  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Br  0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5765   -7.5048    0.0000 O   0  0
    1.2731   -8.2489    0.0000 C   0  0
    1.2648   -9.7497    0.0000 C   0  0
   -0.0386  -10.4937    0.0000 C   0  0
   -0.0469  -11.9945    0.0000 C   0  0
   -1.3503  -12.7386    0.0000 C   0  0
   -1.3586  -14.2394    0.0000 C   0  0
   -2.6620  -14.9834    0.0000 N   0  0
   -2.6702  -16.4842    0.0000 C   0  0
   -3.9736  -17.2283    0.0000 C   0  0
   -3.9819  -18.7283    0.0000 C   0  0
   -3.9571  -14.2267    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    8.9938   -8.2394    0.0000 C   0  0
    7.6946   -8.9890    0.0000 O   0  0
   10.2938   -8.9894    0.0000 C   0  0
   11.5938   -8.2394    0.0000 C   0  0
   12.8938   -8.9894    0.0000 C   0  0
   14.1931   -8.2398    0.0000 O   0  0
   12.8938  -10.4894    0.0000 O   0  0
    8.9938   -6.7394    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  1 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  1  0
 11 28  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 29 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22288

> <plate>
PLATE 004

> <well>
G7

> <supplier_cmpd_name>
Ro 48-8071 fumarate

> <ctcr_id>
13078

> <supplier_cmpd_id>
T1771

> <smiles>
c1(C(=O)c2ccc(cc2)Br)c(cc(cc1)OCCCCCCN(CC=C)C)F.C(=O)(/C=C/C(=O)O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"O 488071 FUMARAT","Ro 48-8071 fumarate","Ro 488071 fumarate",189197-69-1,189197691,"Ro 48-8071 (fumarate)","Ro 488071 (fumarate)",189197-69-1(fumarate),189197691(fumarate),CHEMBL324162,MFCD05865242,
Ro48-8071fumarate,Ro488071fumarate,"Ro48-8071 fumarate","Ro488071 fumarate","Ro-48-8071 fumarate",SCHEMBL3189902,SCHEMBL4437311,C23H27BrFNO2.C4H4O4,EX-A532,EXA532,CHEBI:10,T1771}

> <pdid>

> <targets>
{"Oxidosqualene cyclase"}

> <classes>
{Others}

> <pubchem_cids>
{9959583}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  1  0            999 V2000
    3.9075   -3.7444    0.0000 C   0  0
    2.6060   -2.9986    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    3.8990   -0.7455    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 N   0  0
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 N   0  0
    7.7985   -1.4932    0.0000 C   0  0
    8.9127   -0.4902    0.0000 N   0  0
    8.3026    0.8801    0.0000 C   0  0
    6.8108    0.7233    0.0000 N   0  0
    6.4994   -0.7432    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 13  9  2  0
  3 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 14  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22289

> <plate>
PLATE 004

> <well>
G8

> <supplier_cmpd_name>
Idelalisib

> <ctcr_id>
7581

> <supplier_cmpd_id>
T1894

> <smiles>
CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5

> <pd_targets>
{PIK3C3,PIK3CD,PIK3CG,PIK3CB,PIK3CA,PIK3R1,PRKDC,PIK3R2}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"Phosphatidylinositol 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidyl inositol 3' kinase-relat
ed kinases (PIKK) family","Other PIKK family kinases"}

> <pathway_reactome>
{"Signal Transduction","Immune System",Metabolism,Disease,"Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Metabolism of lipids","Diseases of signal transduction by grow
th factor receptors and second messengers","Innate Immune System","Signaling by Insulin receptor","Signaling by Interleukins","Phospholipid metabolism","Signaling by FGFR in disease","Cytosolic sensor
s of pathogen-associated DNA","Insulin receptor signalling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Signaling by FGFR1 in disease","STING mediated induction of host
 immune responses","IRS-mediated signalling","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","IRF3-mediated induction of type I IFN",
"PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AL101 (IDELALISIB",GS-1101,GS1101,SCHEMBL356400,Idelalisib,870281-82-6,870281826,CAL-101,CAL101,Zydelig,"CAL 101",1146702-54-6,1146702546,UNII-YG57I8T5M0,UNIIYG57I8T5M0,"CAL-101 (Idelalisib, GS-1101
)","CAL101 (Idelalisib, GS1101)","Idelalisib (CAL-101)","Idelalisib (CAL101)","GS 1101",(S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinaz,(S)2(1(9Hpurin6ylamino)propyl)5fluoro3phenylquinaz,
T1894,759224,S2226,SY-CAL101}

> <pdid>
PD003400

> <targets>
{PI3K-delta,PI3K}

> <classes>
{}

> <pubchem_cids>
{11625818}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 39  0  0  0  0            999 V2000
   16.0327   -4.1904    0.0000 Cl  0  0
   13.5319   -6.2214    0.0000 F   0  0
   12.0326   -6.2651    0.0000 C   0  0
   11.2451   -4.9884    0.0000 C   0  0
    9.7457   -5.0321    0.0000 C   0  0
    9.0370   -6.3485    0.0000 C   0  0
    9.8214   -7.6291    0.0000 C   0  0
   11.3207   -7.5854    0.0000 C   0  0
    7.5444   -6.5050    0.0000 N   0  0
    6.5409   -5.3901    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.2503    1.9635    0.0000 O   0  0
   -3.6769    1.5000    0.0000 C   0  0
   -3.6769    0.0000    0.0000 C   0  0
   -4.7909   -1.0025    0.0000 C   0  0
   -4.4790   -2.4697    0.0000 C   0  0
   -3.0524   -2.9333    0.0000 C   0  0
   -1.9377   -1.9296    0.0000 C   0  0
   -2.2503   -0.4635    0.0000 C   0  0
    5.3272   -7.4910    0.0000 C   0  0
    4.3233   -8.6055    0.0000 C   0  0
    4.7866  -10.0322    0.0000 C   0  0
    6.2538  -10.3443    0.0000 C   0  0
    7.2577   -9.2297    0.0000 C   0  0
    6.7944   -7.8031    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 29 24  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  9  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22290

> <plate>
PLATE 004

> <well>
G9

> <supplier_cmpd_name>
Siramesine hydrochloride

> <ctcr_id>
11464

> <supplier_cmpd_id>
T1885

> <smiles>
Cl.Fc1ccc(cc1)n1cc(CCCCN2CCC3(CC2)OCc2ccccc32)c2ccccc12

> <pd_targets>
{SIGMAR1,DRD2,TMEM97,HTR1A,HTR2A,ADRA1A,ADRA1B,ADRA1D}

> <pathway_gtopdb>
{"Membrane receptor","Unclassified protein","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Dopamine receptor","Serotonin receptor","Adrenergic re
ceptor"}

> <pathway_chembl>
{"Other protein targets",Receptors,"Sigma receptors","G protein-coupled receptors","Dopamine receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","SARS-CoV Infections","GPCR ligand binding","Potential therapeutics for SARS","Class A/1 (Rhodopsin-like receptors)","Amine liga
nd-binding receptors","Dopamine receptors","Serotonin receptors"}

> <broad_targets>
{ADRA1A,ADRA1B,ADRA1D}

> <broad_moa>
{"sigma receptor antagonist"}

> <synonyms>
{"Siramesine hydrochloride",224177-60-0,224177600,"Siramesine HCl","Siramesine (hydrochloride)",UNII-39CG1EG1SS,UNII39CG1EG1SS,39CG1EG1SS,"SiraMesine, Lu-28-179","SiraMesine, Lu28179","Lu 28-179 hydro
chloride","Lu 28179 hydrochloride",Siramesine-hydrochloride,Siramesinehydrochloride,"Siramesine (lu-28-179)","Siramesine (lu28179)",SCHEMBL7495013,B,T1885}

> <pdid>
PD062151

> <targets>
{"lysosome-destabilizing agent",¦Ò2}

> <classes>
{Autophagy,"GPCR/G Protein"}

> <pubchem_cids>
{9891778}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 N   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
   -6.5022    3.7419    0.0000 N   0  3
   -6.5045    5.2419    0.0000 O   0  0
   -5.2019    2.9942    0.0000 O   0  5
  -11.6983    3.7390    0.0000 C   0  0
  -12.9978    2.9898    0.0000 F   0  0
  -11.6978    5.2390    0.0000 F   0  0
  -12.9970    4.4896    0.0000 F   0  0
   -9.1025   -0.7622    0.0000 N   0  3
  -10.4026   -1.5103    0.0000 O   0  0
   -7.8048   -1.5144    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  1  0
  6 28  1  0
 28 29  2  0
 29  2  1  0
M  CHG  4  18   1  20  -1  25   1  27  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22291

> <plate>
PLATE 004

> <well>
G10

> <supplier_cmpd_name>
Kobe0065

> <ctcr_id>
11465

> <supplier_cmpd_id>
T1876

> <smiles>
Cc1c(Cl)cc(NC(=S)NNc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Kobe0065,436133-68-5,436133685,"Kobe 0065",Kobe-0065,C15H11ClF3N5O4S,Kabe-0065,Kabe0065,SCHEMBL15443888,AOB4259,EX-A370,EXA370,"Kobe 0065; Kobe-0065","Kobe 0065; Kobe0065",SYN5190,BCP28010,3766AH,MFC
D04109603,s8303,ZINC12339777,AKOS025405248,CCG-269230,CCG269230,MCULE-1454225223,MCULE1454225223,AK175816,AS-16550,AS16550,DA-334,DA334,T1876}

> <pdid>
PD012541

> <targets>
{Ras-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{3827663}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1047   -0.0031    0.0000 N   0  0
   -5.8532   -1.3040    0.0000 C   0  0
   -5.1009   -2.6017    0.0000 O   0  0
   -7.3541   -1.3071    0.0000 C   0  0
   -8.5617   -2.0571    0.0000 C   0  0
   -8.5617   -0.5571    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
    0.0000   -4.5008    0.0000 N   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1821    3.0099    0.0000 N   0  0
    3.8787    3.7539    0.0000 C   0  0
    2.5835    2.9972    0.0000 O   0  0
    3.8704    5.2547    0.0000 C   0  0
    2.5670    5.9988    0.0000 C   0  0
    2.5565    7.4988    0.0000 C   0  0
    1.2523    8.2398    0.0000 C   0  0
   -0.0415    7.4808    0.0000 C   0  0
   -0.0311    5.9809    0.0000 C   0  0
    1.2731    5.2399    0.0000 C   0  0
   -1.3257    5.2215    0.0000 C   0  0
   -2.6303    5.9616    0.0000 F   0  0
   -1.3148    3.7215    0.0000 F   0  0
   -2.6191    4.4619    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 12 19  1  0
 19 20  1  0
 20 10  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 22 23  3  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22292

> <plate>
PLATE 004

> <well>
G11

> <supplier_cmpd_name>
TAK632

> <ctcr_id>
4647

> <supplier_cmpd_id>
T1886

> <smiles>
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F

> <pd_targets>
{TEK,PDGFB,AURKB,MAPK14,CCNB1,CDK1,PDGFRB,RIPK1,BRAF,RAF1,CHEK1,IKBKB,FGFR3,RIPK3,PDGFA,CCNA2,CDK2,KDR,GSK3B,MAP2K1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein",Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","TKL protein kinase group","CAMK protein kinase group","STE protei
n kinase group","Tyrosine protein kinase Tie family","Other protein kinase AUR family","CMGC protein kinase MAPK family","CMGC protein kinase CDK family","Tyrosine protein kinase PDGFR family","TKL pr
otein kinase RIPK family","TKL protein kinase RAF family","CAMK protein kinase CAMK1 family","Other protein kinase IKK family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR fami
ly","CMGC protein kinase GSK family","STE protein kinase STE7 family","CMGC protein kinase p38 subfamily","CMGC protein kinase CDC2 subfamily","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs o
f yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","CAMK-like (CAMKL) fami
ly","Glycogen synthase kinase (GSK) family","STE7 family","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","p38 subfamily","Receptor interacting protein kinase (RIPK) family","RAF famil
y","CHK1 subfamily","IKK family","GSK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth facto
r) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","DNA Repair",Disease,"MAPK family signaling cascades","Intracellular signaling by second messengers",Mitotic,"Innate Immune System","Signaling by Re
ceptor Tyrosine Kinases","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","Infectious disease","MAPK1/MAPK3 signaling","PIP3 activate
s AKT signaling","M Phase","Toll-like Receptor Cascades","Signaling by NTRKs","Homology Directed Repair","Signaling by FGFR in disease","Signaling by VEGF","SARS-CoV Infections","RAF/MAP kinase cascad
e","Negative regulation of the PI3K/AKT network","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","HDR through H
omologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR3 in disease","VEGFA-VEGFR2 Pathway","SARS-CoV-1 Infection",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Mitotic 
Anaphase","MyD88 cascade initiated on plasma membrane","MyD88-independent TLR4 cascade","Signalling to ERKs","Negative regulation of MAPK pathway","HDR through Homologous Recombination (HRR)","Signali
ng by FGFR3 point mutants in cancer","VEGFR2 mediated cell proliferation","SARS-CoV-1 Genome Replication and Transcription","Separation of Sister Chromatids","MAP kinase activation","TRIF(TICAM1)-medi
ated TLR4 signaling","Prolonged ERK activation events","Negative feedback regulation of MAPK pathway","Homologous DNA Pairing and Strand Exchange","FGFR3 mutant receptor activation","Replication of th
e SARS-CoV-1 genome","MAPK targets/ Nuclear events mediated by MAP kinases","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","Presynaptic phase of homologous DNA pairing and stran
d exchange","Signaling by activated point mutants of FGFR3","Frs2-mediated activation","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{TAK-632,TAK632,1228591-30-7,1228591307,C27H18F4N4O3S,4ksp,1SU,SCHEMBL823682,CHEMBL3125890,BDBM99471,GTPL10387,EX-A242,EXA242,SYN1203,"TAK 632",CHEBI:167673,HMS3653M08,HMS3673M07,AOB87729,BCP08426,"TA
K 632; TAK 632",2742AH,MFCD26960965,NSC778809,s7291,ZINC68208189,AKO,T1886,S7291}

> <pdid>
PD010363

> <targets>
{Raf,Aurora Kinase}

> <classes>
{MAPK,Cell Cycle/DNA Damage,Epigenetics,MAPK/ERK Pathway}

> <pubchem_cids>
{46209401}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5764   -7.5048    0.0000 N   0  0
   -1.2730   -8.2489    0.0000 C   0  0
    0.0221   -7.4921    0.0000 O   0  0
   -1.2647   -9.7497    0.0000 C   0  0
    0.0369  -10.4952    0.0000 C   0  0
    0.0421  -11.9952    0.0000 C   0  0
   -1.2543  -12.7497    0.0000 C   0  0
   -2.5559  -12.0043    0.0000 C   0  0
   -2.5612  -10.5043    0.0000 C   0  0
    1.3445  -12.7411    0.0000 C   0  0
    2.6414  -11.9874    0.0000 F   0  0
    1.3492  -14.2411    0.0000 F   0  0
    2.6458  -13.4872    0.0000 F   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  2  0
 29 11  1  0
  9 30  2  0
 30  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22293

> <plate>
PLATE 004

> <well>
H2

> <supplier_cmpd_name>
SKLB 610

> <ctcr_id>
12157

> <supplier_cmpd_id>
T1895

> <smiles>
CNC(=O)c1nccc(Oc2ccc(NC(=O)c3cc(ccc3)C(F)(F)F)cc2)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SKLB610,1125780-41-7,1125780417,N-METHYL-4-(4-(3-(TRIFLUOROMETHYL)BENZAMIDO)PHENOXY)PICOLINAMIDE,NMETHYL4(4(3(TRIFLUOROMETHYL)BENZAMIDO)PHENOXY)PICOLINAMIDE,"SKLB 610",N-Methyl-4-(4-(3-(trifluorometh
yl)benzamido)phenoxy)-2-picolinamide,NMethyl4(4(3(trifluoromethyl)benzamido)phenoxy)2picolinamide,SKLB-610,SCHEMBL19878581,AOB4237,EX-A233,EXA233,BCP28112,4048AH,MFCD20261423,s6526,ZIN,T1895}

> <pdid>
PD012440

> <targets>
{FGFR,PDGFR,VEGFR}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25230662}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 21 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 S   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5017    0.0000 C   0  0
    1.2902    8.2546    0.0000 F   0  0
   -1.3076    8.2492    0.0000 F   0  0
   -0.0103    9.0017    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 11  6  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22294

> <plate>
PLATE 004

> <well>
H3

> <supplier_cmpd_name>
XAV-939

> <ctcr_id>
1039

> <supplier_cmpd_id>
T1878

> <smiles>
Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F

> <pd_targets>
{PARP2,TNKS,TNKS2,PARP1,PARP14,PARP3,PARP4,WNT3A,AXIN2}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{"DNA Repair","Signal Transduction",Disease,"Base Excision Repair","Intracellular signaling by second messengers","Infectious disease","Diseases of signal transduction by growth factor receptors and s
econd messengers","Signaling by WNT","Resolution of Abasic Sites (AP sites)","PIP3 activates AKT signaling","Influenza Infection","SARS-CoV Infections","Signaling by WNT in cancer","TCF dependent sign
aling in response to WNT","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 Infection","S
ignaling by RNF43 mutants","Formation of the beta-catenin:TCF transactivating complex","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","vRNA Synthesis","Tr
anslation of structural proteins","Binding of TCF/LEF:CTNNB1 to target gene promoters","Maturation of nucleoprotein"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{XAV939,XAV_939,"XAV 939",S1180,XAV-939}

> <pdid>
PD011102

> <targets>
{Wnt/beta-catenin}

> <classes>
{"Stem Cells & Wnt"}

> <pubchem_cids>
{2726824}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    3.9254   -5.8780    0.0000 C   0  0
    4.8082   -4.6653    0.0000 C   0  0
    6.2998   -4.8240    0.0000 C   0  0
    5.4168   -6.0363    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 S   0  0
   -3.8964    0.7545    0.0000 O   0  0
   -2.5988    0.0025    0.0000 O   0  0
   -5.2003   -1.4932    0.0000 C   0  0
   -5.2034   -2.9932    0.0000 C   0  0
   -3.9059   -3.7459    0.0000 F   0  0
   -6.5040   -3.7406    0.0000 C   0  0
   -7.8015   -2.9879    0.0000 C   0  0
   -7.7984   -1.4879    0.0000 C   0  0
   -6.4978   -0.7406    0.0000 C   0  0
   -6.4947    0.7594    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 S   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 N   0  0
    6.1382    2.3782    0.0000 C   0  0
    7.5955    2.7333    0.0000 N   0  0
    5.7171    0.9385    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 12 25  2  0
 25  8  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28  5  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22295

> <plate>
PLATE 004

> <well>
H4

> <supplier_cmpd_name>
Dabrafenib

> <ctcr_id>
6573

> <supplier_cmpd_id>
T1903

> <smiles>
CC(C)(C)c1nc(c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)c4ccnc(N)n4

> <pd_targets>
{RIPK1,BRAF,DSTYK,RIPK2,RIPK3,ARAF,KRAS,TGFBR1,RAF1,SIK1,NEK11,LIMK1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","TKL protein kinase group","CAMK protein kinase group","Other protein kinase group","TKL protein kinase RIPK family","TKL protein kinase RAF fami
ly","TKL protein kinase STKR family","CAMK protein kinase CAMK1 family","Other protein kinase NEK family","TKL protein kinase LISK family","TKL protein kinase STKR Type 1 subfamily","CAMK protein kina
se QIK subfamily","Other protein kinase Nek11","TKL protein kinase LIMK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","3.6.5.2 Small monomeric GTPases","Kinases (EC 2.7.x.x)","Receptor kinases","RAS subfamily","CAMK: Calcium/calmodulin-dependent protein kinases","TKL: Tyrosine
 kinase-like","Other protein kinases","CAMK-like (CAMKL) family","Receptor interacting protein kinase (RIPK) family","RAF family","Other-unique family","Receptor serine/threonine kinase (RSTK) family"
,"QIK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","LIM domain kinase (LISK) family","Type I receptor serine/threonine kinases","LIMK subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction",Disease,"Neuronal System","Circadian Clock","Developmental Biology","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduct
ion by growth factor receptors and second messengers","Transmission across Chemical Synapses","MAPK family signaling cascades","Nervous system development","Toll-like Receptor Cascades","Signaling by 
NTRKs","Oncogenic MAPK signaling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by TGF-beta Receptor Complex in Cancer","MAPK1/MAPK3 signaling","Axon guidance","Toll Lik
e Receptor 4 (TLR4) Cascade","Signaling by NTRK1 (TRKA)","Toll Like Receptor 5 (TLR5) Cascade","Signaling by RAS mutants","Activation of NMDA receptors and postsynaptic events","Loss of Function of SM
AD2/3 in Cancer","RAF/MAP kinase cascade","Semaphorin interactions","MyD88-independent TLR4 cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Signaling downstream of RAS muta
nts","Post NMDA receptor activation events","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Negative regulation of MAPK pathway","Sema4D in semaphorin signaling","TRIF(TICAM1)-mediated TLR4 signali
ng","Prolonged ERK activation events","MAP kinase activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Negative feedback regulation of MAPK pathway","Sema4D 
induced cell migration and growth-cone collapse","IKK complex recruitment mediated by RIP1","ARMS-mediated activation","activated TAK1 mediates p38 MAPK activation","Ras activation upon Ca2+ influx th
rough NMDA receptor"}

> <broad_targets>
{BRAF,LIMK1,NEK11,RAF1,SIK1}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{Dabrafenib,1195765-45-7,1195765457,Tafinlar,"Dabrafenib (GSK2118436)",GSK2118436A,UNII-QGP4HA4G1B,UNIIQGP4HA4G1B,"Dabrafenib (Free Base)",QGP4HA4G1B,"GSK 2118436","1195765-45-7 (free base)","11957654
57 (free base)",CHEBI:75045,Dabrafenib-d9,Dabrafenibd9,GSK-2118436,GSK2118436,GSK-2118436A,"Dabrafenib Mesylate (GSK-2118436)","Dabrafenib Mesylate (GSK2118436)",T1903,16989,S2807,dabrafenib}

> <pdid>
PD003542

> <targets>
{Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{44462760}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 29  0  0  0  0            999 V2000
    2.6030   -2.9977    0.0000 O   0  5
    2.6003   -1.4977    0.0000 N   0  3
    3.8983   -0.7459    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    0.0093   -6.0025    0.0000 S   0  0
    2.6078   -5.9988    0.0000 N   0  0
    2.6109   -7.4996    0.0000 C   0  0
    3.9100   -8.2497    0.0000 C   0  0
    3.9100   -9.7497    0.0000 C   0  0
    2.6110  -10.4997    0.0000 C   0  0
    2.6110  -11.9997    0.0000 F   0  0
    1.3119   -9.7497    0.0000 C   0  0
    1.3119   -8.2497    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  3
   -3.8983   -0.7459    0.0000 O   0  0
   -2.6029   -2.9978    0.0000 O   0  5
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  CHG  4   1  -1   2   1  22   1  24  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22296

> <plate>
PLATE 004

> <well>
H5

> <supplier_cmpd_name>
Kobe2602

> <ctcr_id>
11466

> <supplier_cmpd_id>
T1892

> <smiles>
[O-][N+](=O)c1cc(cc(c1NNC(=S)Nc1ccc(F)cc1)[N+](=O)[O-])C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{kobe2602,454453-49-7,454453497,kobe-2602,"1-(2,6-dinitro-4-(trifluoromethyl)anilino)-3-(4-fluorophenyl)thiourea","1(2,6dinitro4(trifluoromethyl)anilino)3(4fluorophenyl)thiourea","3-((2,6-dinitro-4-(t
rifluoromethyl)phenyl)amino)-1-(4-fluorophenyl)thiourea","3((2,6dinitro4(trifluoromethyl)phenyl)amino)1(4fluorophenyl)thiourea","Kobe 2602",SCHEMBL15443887,AOB4258,EX-A369,EXA369,BCP09425,MFCD04109605
,T1892,Kobe2602}

> <pdid>
PD012540

> <targets>
{Ras-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{3827738}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 C   0  0
   -9.0926    6.7471    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  3  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22297

> <plate>
PLATE 004

> <well>
H6

> <supplier_cmpd_name>
2-(4-(4-methoxybenzyloxy)phenyl)acetonitrile

> <ctcr_id>
11903

> <supplier_cmpd_id>
T3221

> <smiles>
COc1ccc(cc1)COc1ccc(cc1)CC#N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{POU5F1}

> <broad_moa>
{"Oct inducer"}

> <synonyms>
{O4I1,2-(4-((4-Methoxybenzyl)oxy)phenyl)acetonitrile,4-((4-Methoxyphenyl)methoxy)benzeneacetonitrile,2-(4-((4-methoxyphenyl)methoxy)phenyl)acetonitrile,2-(4-(4-methoxybenzyloxy)phenyl)acetonitrile,"Be
nzeneacetonitrile, 4-((4-methoxyphenyl)methoxy)-",2-(4-((4-methoxybenzyl)oxy)phenyl)acetonitrile,2-(4-(4-Methoxybenzyloxy)phenyl)acetonitrile,Maybridge1_001630,Oprea1_105353,SCHEMBL3520397,CHEMBL35817
64,HMS546C02,ZINC92904,DTXSID90379176,O4I-1,BCP16033,9067AA,ANW-71946,MFCD00067778,"O4I-1; O4I 1",s7943,AKOS000174523,CCG-266991,CS-5064,MCULE-2807079716,AC-32701,AK-60717,AS-68367,HY-18771,FT-0610904
,J3.583.559H,(4-((4-Methoxyphenyl)methoxy)phenyl)acetonitrile,2-(4-((4-Methoxyphenyl)methoxy)phenyl)-acetonitrile,T2439}

> <pdid>
PD012283

> <targets>
{OCT3,OCT4}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{2774690}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  1  0            999 V2000
    3.1882    2.6402    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  1  0  0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 O   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -5.1953   -1.5031    0.0000 C   0  0
   -6.4957   -0.7554    0.0000 O   0  0
   -5.1932   -3.0039    0.0000 N   0  0
   -6.4914   -3.7570    0.0000 C   0  0
   -6.4892   -5.2579    0.0000 C   0  0
   -7.7856   -6.0124    0.0000 C   0  0
   -7.7804   -7.5124    0.0000 C   0  0
   -6.4788   -8.2579    0.0000 C   0  0
   -5.1824   -7.5034    0.0000 C   0  0
   -5.1876   -6.0034    0.0000 C   0  0
   -6.4736   -9.7579    0.0000 F   0  0
   -9.0873   -5.2670    0.0000 F   0  0
   -2.5981    3.0000    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
 15 16  1  0
 16  5  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 22 28  1  0
 10 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22298

> <plate>
PLATE 004

> <well>
H7

> <supplier_cmpd_name>
Cabotegravir

> <ctcr_id>
11750

> <supplier_cmpd_id>
T6098

> <smiles>
C[C@H]1CO[C@H]2N1C(=O)c1c(c(=O)c(cn1C2)C(=O)NCc1c(cc(cc1)F)F)O

> <pd_targets>
{}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{Cabotegravir,1051375-10-0,1051375100,GSK1265744,GSK744,"Cabotegravir (GSK744, GSK1265744)",GSK1265744A,UNII-HMH0132Z1Q,UNIIHMH0132Z1Q,GSK-1265744,S-265744,S265744,"GSK744 (S/GSK1265744)",HMH0132Z1Q,G
SK-1265744A,CAB,"Cabotegravir (USAN:INN)","GSK744 LAP",Vocabria,"GSK744 LA",T6098}

> <pdid>
PD012552

> <targets>
{"HIV integrase"}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{54713659}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 38  0  0  1  0            999 V2000
    1.2991   -0.7517    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  2  0  0  0
    2.6028   -2.9995    0.0000 C   0  0
    3.8190   -3.8555    0.0000 N   0  0
    3.3600   -5.2835    0.0000 N   0  0
    1.8608   -5.2881    0.0000 C   0  0
    1.3928   -3.8630    0.0000 N   0  0
   -0.0754   -3.5558    0.0000 C   0  0
   -1.0756   -4.6737    0.0000 C   0  0
   -0.6075   -6.0988    0.0000 C   0  0
    0.8607   -6.4060    0.0000 C   0  0
    1.3287   -7.8311    0.0000 F   0  0
   -2.5445   -4.3663    0.0000 C   0  0
   -3.1398   -3.0034    0.0000 C   0  0
   -4.6308   -3.1673    0.0000 N   0  0
   -4.9357   -4.6360    0.0000 N   0  0
   -3.6331   -5.3798    0.0000 C   0  0
   -5.6398   -2.0574    0.0000 C   0  0
    3.8976   -0.7448    0.0000 N   0  0
    3.8917    0.7552    0.0000 C   0  0
    5.1877    1.5103    0.0000 C   0  0
    6.4897    0.7655    0.0000 C   0  0
    7.7858    1.5206    0.0000 N   0  0
    9.0878    0.7758    0.0000 C   0  0
    9.0937   -0.7242    0.0000 C   0  0
    7.7977   -1.4794    0.0000 C   0  0
    6.4957   -0.7345    0.0000 C   0  0
    5.1996   -1.4897    0.0000 C   0  0
    5.2056   -2.9897    0.0000 O   0  0
   10.3949   -1.4722    0.0000 O   0  0
   10.3987   -2.9730    0.0000 C   0  0
   11.6999   -3.7209    0.0000 C   0  0
   11.7037   -5.2217    0.0000 O   0  0
   13.0042   -5.9693    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 15 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 19  1  0
 28 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22299

> <plate>
PLATE 004

> <well>
H8

> <supplier_cmpd_name>
AMG-337

> <ctcr_id>
12600

> <supplier_cmpd_id>
T3209

> <smiles>
C[C@H](c1nnc2n1cc(cc2F)c1cn(nc1)C)n1ccc2ncc(cc2c1=O)OCCOC

> <pd_targets>
{CYP3A4,MET}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450",Kinase,"Cytochrome P450 family 3","Protein Kinase","Cytochrome P450 family 3A","TK protein kinase group","Cytochrome P450 3A4","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","Catalytic receptors","CYP3 family","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) recept
or family"}

> <pathway_reactome>
{Metabolism,"Developmental Biology","Metabolism of lipids","Nervous system development","Biosynthesis of specialized proresolving mediators (SPMs)","Axon guidance","Biosynthesis of DHA-derived SPMs","
Semaphorin interactions","Biosynthesis of maresins","Sema4D in semaphorin signaling","Biosynthesis of maresin-like SPMs","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"MET inhibitor"}

> <synonyms>
{MG33,"MG 33",AMG-337,AMG337,"AMG 337",1173699-31-4,1173699314,"1173699 31 4",UNII-08WG8S0L8D,UNII08WG8S0L8D,"UNII 08WG8S0L8D",08WG8S0L8D,CHEMBL3785909,GTPL8913,SCHEMBL4304600,"AMG 337 (WHO-DD)","AMG 
337 (WHODD)","AMG 337 (WHO DD)",BCP16602,BDBM50157612,MFCD29472283,NSC789223,NSC800996,s8167,ZINC144562400,CCG-269379,CCG269379,"CCG 269379",CS-5281,CS5281,"CS 5281",NSC-789223,"NSC 789223",NSC-800996
,"NSC 800996",SB19194,compoun,T3209}

> <pdid>
PD071529

> <targets>
{c-Met,Met,Met(H1094R),Met(M1250T),Met(V1092I),Met(Y1230H)}

> <classes>
{"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{44181686}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.1996   -1.4928    0.0000 F   0  0
   -3.8964    0.7545    0.0000 F   0  0
   -5.1966    0.0070    0.0000 F   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 N   0  0
    2.5536    4.4230    0.0000 N   0  0
    2.0411    5.8141    0.0000 C   0  0
    3.2309    6.7275    0.0000 C   0  0
    4.4673    5.8782    0.0000 C   0  0
    4.0417    4.4399    0.0000 N   0  0
    3.1945    8.2253    0.0000 C   0  0
    4.4744    9.0075    0.0000 O   0  0
    1.8773    8.9431    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15  2  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22300

> <plate>
PLATE 004

> <well>
H9

> <supplier_cmpd_name>
HIF-PHD Inhibitor II

> <ctcr_id>
11751

> <supplier_cmpd_id>
T3180

> <smiles>
c1c2c(cc(c1Cl)OC(F)(F)F)nc([nH]2)n1cc(cn1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"IFPHD INHIBITOR I",JNJ-42041935,JNJ42041935,1193383-09-3,1193383093,UNII-T4PPL01131,UNIIT4PPL01131,CHEMBL3115312,T4PPL01131,"JNJ 42041935",SCHEMBL1192988,EX-A740,EXA740,BCP16311,BDBM50446900,MFCD255
41711,ZINC68199903,AKOS030260391,CS-4216,CS4216,NCGC00484069-01,NCGC0048406901,AK547071,BS-14602,BS14602,HY-12832,HY12832,J-,J,T3180,"HIF-PHD Inhibitor II"}

> <pdid>

> <targets>
{PHD1,PHD2,PHD3}

> <classes>
{Metabolism,Chromatin/Epigenetic}

> <pubchem_cids>
{45102710}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    6.4924   -3.7566    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1962   -1.5000    0.0000 C   0  0
   -5.1961   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 O   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2984   -3.7504    0.0000 C   0  0
    0.0020   -3.0025    0.0000 C   0  0
    1.2998   -3.7545    0.0000 C   0  0
    1.2974   -5.2545    0.0000 C   0  0
   -0.0028   -6.0025    0.0000 C   0  0
   -1.3006   -5.2504    0.0000 C   0  0
   -0.0052   -7.5033    0.0000 C   0  0
    1.2922   -8.2562    0.0000 F   0  0
   -1.3056   -8.2508    0.0000 F   0  0
   -0.0082   -9.0033    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 19 30  1  0
 30 14  2  0
 30 31  1  0
 31 11  1  0
 31 32  2  0
 32  8  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22301

> <plate>
PLATE 004

> <well>
H10

> <supplier_cmpd_name>
Torin 2

> <ctcr_id>
4560

> <supplier_cmpd_id>
T6100

> <smiles>
Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2

> <pd_targets>
{PIK3CD,PIK3R1,PIK3C2B,MTOR,PIK3CG,PI4KB,PRKDC,PIK3C3,PIK3CA,PIK3C2A,MLST8,RPTOR,ATR,ATM}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,"Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' kinase-related kinases (PIKK) family",Phosphatidylinosit
ol-4,"5-bisphosphate 3-kinase family","1-phosphatidylinositol 4-kinase family","Phosphatidylinositol 3-kinase family","FRAP subfamily","Other PIKK family kinases","ATR subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","DNA Repair",Disease,"Cell Cycle","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","S
ignaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","DNA Double-Strand Break Repair","Diseases of signal transduction by growth factor receptors and second messengers","Cell C
ycle Checkpoints","Phospholipid metabolism","Generic Transcription Pathway","Cytosolic sensors of pathogen-associated DNA","Signaling by Insulin receptor","Signaling by Interleukins","Homology Directe
d Repair","Signaling by FGFR in disease","G1/S DNA Damage Checkpoints","PI Metabolism","Transcriptional Regulation by TP53","STING mediated induction of host immune responses","Insulin receptor signal
ling cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Signaling by FGFR1 in disease","p53-Dependent G1/S DNA d
amage checkpoint","Synthesis of PIPs at the plasma membrane","Regulation of TP53 Activity","Synthesis of PIPs at the Golgi membrane","IRF3-mediated induction of type I IFN","IRS-mediated signalling","
Interleukin receptor SHC signaling","Synthesis of PIPs at the early endosome membrane","HDR through Homologous Recombination (HRR)","FGFR1 mutant receptor activation","p53-Dependent G1 DNA Damage Resp
onse","Regulation of TP53 Expression and Degradation","PI3K Cascade","Homologous DNA Pairing and Strand Exchange","Signaling by cytosolic FGFR1 fusion mutants","Stabilization of p53","Regulation of TP
53 Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{"Torin 2",1223001-51-1,1223001511,Torin2,Torin-2,CHEMBL1765602,C24H15F3N4O,CHEBI:90682,cc-275,cc275,MLS006011167,GTPL8839,SCHEMBL6876328,AOB3537,DTXSID00679917,EX-A431,EXA431,HMS3265O05,HMS3265O06,HM
S3265P05,HMS3265P06,HMS3651N13,BCP02612,ABP000908,BDBM50341209,MFCD187826,T6100,S2817}

> <pdid>
PD010558

> <targets>
{mTOR,ATM/ATR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{51358113}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.0753   -1.3997    0.0000 C   0  0
    5.0512   -2.4957    0.0000 C   0  0
    5.4884   -3.9306    0.0000 C   0  0
    6.9497   -4.2694    0.0000 F   0  0
    4.4644   -5.0266    0.0000 C   0  0
    3.0032   -4.6878    0.0000 C   0  0
    2.5660   -3.2530    0.0000 C   0  0
    3.5900   -2.1568    0.0000 C   0  0
    3.1497   -0.7220    0.0000 C   0  0
    4.1718    0.3758    0.0000 O   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 O   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
   -3.3305   -4.5751    0.0000 C   0  0
   -4.8134   -4.8011    0.0000 C   0  0
   -5.3592   -6.1983    0.0000 C   0  0
   -4.4221   -7.3695    0.0000 C   0  0
   -4.9679   -8.7667    0.0000 N   0  0
   -2.9392   -7.1436    0.0000 N   0  0
   -2.3934   -5.7464    0.0000 C   0  0
    4.9018   -6.4623    0.0000 S   0  0
    6.3629   -6.8020    0.0000 O   0  0
    3.8775   -7.5580    0.0000 O   0  0
    5.3384   -7.8974    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  5 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22302

> <plate>
PLATE 004

> <well>
H11

> <supplier_cmpd_name>
XL388

> <ctcr_id>
3113

> <supplier_cmpd_id>
T6030

> <smiles>
Cc1c(F)c(ccc1C(=O)N2CCOc3ccc(cc3C2)c4ccc(N)nc4)S(=O)(=O)C

> <pd_targets>
{MTOR,PRKDC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)",Atypical,"Phosphatidyl inositol 3' kinase-related kinases (PIKK) family","FRAP subfamily","Other PIKK family kinases"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","RNA Polymerase II Transcription","Innate Immune System","Generic Transcription Pathway","Cytosolic sensors of pathogen-associated DNA","Transcriptio
nal Regulation by TP53","STING mediated induction of host immune responses","Regulation of TP53 Activity","IRF3-mediated induction of type I IFN","Regulation of TP53 Expression and Degradation","Regul
ation of TP53 Degradation"}

> <broad_targets>
{MTOR}

> <broad_moa>
{"mTOR inhibitor"}

> <synonyms>
{XL388,1251156-08-7,1251156087,XL-388,"XL 388",UNII-B7I5G3Z7XR,UNIIB7I5G3Z7XR,B7I5G3Z7XR,CHEMBL2333365,GTPL7973,SCHEMBL3761352,SYN1186,BCP07897,EX-A1571,EXA1571,2808AH,BDBM50429867,s7035,ZINC95550928,
AKOS024458404,CCG-269288,CCG269288,CS-1535,CS1535,SB16471,NCGC00351483-07,NCGC0035148307,NCGC00351483-09,NCGC0035148309,AC-31526,AC31526,AK,T6030,S7035}

> <pdid>
PD021598

> <targets>
{mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{59604787}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 O   0  0
   -3.3031    3.1008    0.0000 F   0  0
   -1.0341    4.4110    0.0000 F   0  0
    2.5826   -7.5048    0.0000 C   0  0
    1.2823   -8.2526    0.0000 O   0  0
    3.8809   -8.2579    0.0000 N   0  0
    3.8788   -9.7587    0.0000 C   0  0
    5.1752  -10.5132    0.0000 C   0  0
    5.1701  -12.0132    0.0000 C   0  0
    3.8685  -12.7588    0.0000 C   0  0
    2.5720  -12.0043    0.0000 N   0  0
    2.5772  -10.5043    0.0000 C   0  0
    6.4768   -9.7677    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 15 17  1  0
 15 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22303

> <plate>
PLATE 005

> <well>
A2

> <supplier_cmpd_name>
JNJ-42165279

> <ctcr_id>
11752

> <supplier_cmpd_id>
T3215

> <smiles>
C1CN(CCN1Cc1cc2c(cc1)OC(O2)(F)F)C(=O)Nc1c(ccnc1)Cl

> <pd_targets>
{FAAH,CYP2D6}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2D","Cytochrome P450 2D6"}

> <pathway_chembl>
{Enzymes,"Endocannabinoid turnover","Cytochrome P450","<i>N</i>-Acylethanolamine turnover","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Biological oxidations","Fatty acid metabolism","Phase I - Functionalization of compounds","Arachidonic acid metabolism","Cytochrome P450 - arranged by substrate typ
e",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{NJ4216527,AK547253,AS-74649,AS74649,HY-19636,HY19636,JNJ-42165279,JNJ42165279,1346528-50-4,1346528504,UNII-AH2E5UQ11Y,UNIIAH2E5UQ11Y,AH2E5UQ11Y,GTPL9012,SCHEMBL2585102,CHEMBL4297294,BDBM174013,BCP165
94,EX-A2790,EXA2790,ZINC168658420,CS-5411,CS5411,DB15173,SB19640,AC-30623,AC30623,"Example 1 (WO2011139951 A1)",S0497,T3215}

> <pdid>
PD049087

> <targets>
{hFAAH,rFAAH,Autophagy,FAAH}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{54576693}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    3.8964    0.7545    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 N   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.2149    3.8587    0.0000 C   0  0
   -1.6377    6.4987    0.0000 C   0  0
   -1.1355    7.9069    0.0000 C   0  0
   -2.1078    9.0491    0.0000 C   0  0
   -3.5831    8.7781    0.0000 N   0  0
   -4.0862    7.3650    0.0000 C   0  0
   -3.1139    6.2228    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2056   -2.9933    0.0000 C   0  0
    3.9091   -3.7478    0.0000 Cl  0  0
    6.5072   -3.7388    0.0000 C   0  0
    7.8036   -2.9844    0.0000 C   0  0
    7.7985   -1.4844    0.0000 C   0  0
    9.0949   -0.7299    0.0000 F   0  0
    6.4969   -0.7388    0.0000 C   0  0
    6.4918    0.7612    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22304

> <plate>
PLATE 005

> <well>
A3

> <supplier_cmpd_name>
(S)-crizotinib

> <ctcr_id>
6370

> <supplier_cmpd_id>
T6357

> <smiles>
C[C@@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl

> <pd_targets>
{STK4,MAP3K12,MAP2K3,ROS1,TYK2,AURKA,FLT3,EPHA7,EPHB1,EPHB6,MAP4K2,RPS6KB1,RET,INSR,EGFR,LIMK2,CAMKK2,MAP4K5,ULK2,MET,ALK,AXL,ABL1,STK35,NEK7,NIM1K,PTK2B,INPPL1,MLKL,NTRK1,CDK11B,HIPK4,ANKK1,GRK4,ZAP7
0,DDR1,MAPK7,TXK,CDKL2,FLT1,DYRK2,RIOK3,FGFR3,AURKB,SBK1,BMPR1B,BLK,ABL2,JAK3,KIT,TNK2,MINK1,MAP4K1,MAP3K13,DCLK1,EPHA1,INSRR,SIK2,IRAK4,TAOK1,CDK11A,MAP3K19,RIPK4,RIOK1,RIPK3,MAP4K3,RIPK1,EPHA2,FRK,M
AP3K3,SYK,ULK1,CASK,ACVR1B,DMPK,EPHA4,TGFBR1,CSF1R,EPHB4,AURKC,DCLK2,FER,ITK,PRKD3,IRAK3,SRPK3,TAOK3,STK26,MST1R,TEK,NTRK2,COQ8B,NUAK2,DSTYK,FGR,IGF1R,MAP3K15,ACVR1,PIP5K1A,IKBKB,JAK2,MUSK,STK10,TESK1
,MAP3K2,IKBKE,PLK4,SLK,BMP2K,JAK1,LYN,EIF2AK2,SRPK1,RIPK2,LCK,MAP3K7,LTK,SBK3,TYRO3,FYN,SRC,MERTK,ULK3,EPHA3,STK3,AAK1,EPHA8,PTK2,EPHA5,FES,LIMK1,TNK1,BMX,CDK7,PRKD1,IRAK1,ROCK2,TIE1,MAP3K1,TNNI3K,TAO
K2,BTK,NTRK3,PRKAA1,EPHA6,ROCK1,YES1,TBK1,NEK9,EML4,NPM1,NUDT1,CDK5,PRKD2,LRRK2,MARK3,PKN2,FLT4,KDR,CDK2,MAP3K20,FGFR1,TSSK2,PHKG2,CDK1,NEK4,MARK2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","STE protein kinase group","TK protein kinase group","Other protein kinase group","AGC protein kinase group","TKL protein kinase group","CAMK pro
tein kinase group","CMGC protein kinase group","Atypical protein kinase group","STE protein kinase STE20 family","STE protein kinase STE7 family","Tyrosine protein kinase Sev family","Tyrosine protein
 kinase JakA family","Other protein kinase AUR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Eph family","AGC protein kinase RSK family","Tyrosine protein kinase Ret family",
"Tyrosine protein kinase InsR family","Tyrosine protein kinase EGFR family","TKL protein kinase LISK family","Other protein kinase CAMKK family","Other protein kinase ULK family","Tyrosine protein kin
ase Met family","TKL protein kinase STKR family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Other protein kinase NKF4 family","Other protein kinase NEK family","CAMK pr
otein kinase CAMK1 family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk family","CMGC protein kinase CDK family","CMGC protein kinase DYRK family","TKL protein kinase RIPK family"
,"AGC protein kinase GRK family","Tyrosine protein kinase Syk family","Tyrosine protein kinase DDR family","CMGC protein kinase MAPK family","Tyrosine protein kinase Tec family","CMGC protein kinase C
DKL family","Tyrosine protein kinase VEGFR family","Atypical protein kinase RIO family","Tyrosine protein kinase FGFR family","Other protein kinase NKF1 family","Tyrosine protein kinase Src family","T
yrosine protein kinase Ack family","TKL protein kinase MLK family","CAMK protein kinase DCAMK1 family","TKL protein kinase IRAK family","STE protein kinase STE11 family","AGC protein kinase DMPK famil
y","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CMGC protein kinase SRPK family","Tyrosine protein kinase Tie family","Atypical protein kinase ABC1 family","Other protein kin
ase IKK family","Tyrosine protein kinase Musk family","Other protein kinase PLK family","Other protein kinase NAK family","Other protein kinase PEK family","Tyrosine protein kinase Alk family","STE pr
otein kinase MST subfamily","STE protein kinase KHS subfamily","AGC protein kinase p70 subfamily","TKL protein kinase LIMK subfamily","Other protein kinase Meta subfamily","TKL protein kinase STKR Typ
e 1 subfamily","CAMK protein kinase NIM1 subfamily","CMGC protein kinase PITSLRE subfamily","CMGC protein kinase HIPK subfamily","AGC protein kinase GRK subfamily","CMGC protein kinase ERK5","CMGC pro
tein kinase Dyrk2 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase MSN subfamily","TKL protein kinase LZK subfamily","CAMK protein kinase QIK subfamily","STE protein kinase TAO 
subfamily","Atypical protein kinase RIO1 subfamily","STE protein kinase MEKK2","AGC protein kinase GEK subfamily","STE protein kinase YSK subfamily","Atypical protein kinase ABC1-A subfamily","CAMK pr
otein kinase NuaK subfamily","STE protein kinase ASK","TKL protein kinase STKR1","STE protein kinase SLK subfamily","TKL protein kinase TESK subfamily","Other protein kinase PKR","TKL protein kinase T
AK1 subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase CDK7 subfamily","AGC protein kinase ROCK subfamily","TKL protein kinase HH498 subfamily","CAMK protein kinase AMPK subfamily",Hydrola
se,"TKL protein kinase LRRK family","AGC protein kinase PKN family","CAMK protein kinase TSSK family","CAMK protein kinase PHk family","CMGC protein kinase CDK5 subfamily","CAMK protein kinase MARK su
bfamily","CMGC protein kinase CDC2 subfamily","TKL protein kinase MLK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Inositol phosphate turnover","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","AGC: Containing P
KA",PKG,"PKC families","CAMK: Calcium/calmodulin-dependent protein kinases","Inositol polyphosphate phosphatases","CMGC: Containing CDK",MAPK,GSK3,"CLK families",Atypical,"Lipid modifying kinases","ST
E20 family","TKL: Tyrosine kinase-like","STE7 family","TK: Tyrosine kinase","Other protein kinases","RSK family","CAMK-like (CAMKL) family","Cyclin-dependent kinase (CDK) family","Dual-specificity tyr
osine-(Y)-phosphorylation regulated kinase (DYRK) family","G protein-coupled receptor kinases (GRKs)","Mitogen-activated protein kinases (MAP kinases)","Cyclin-dependent kinase-like (CDKL) family","RI
O family","DCAMKL family","STE11 family","CASK family","DMPK family","Protein kinase D (PKD) family","SRPK family","ABC1 family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family
)","MST subfamily","Mixed Lineage Kinase (MLK) family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Aurora kinase (Aur) family","KHS subfamily","p70 subfamily","LIM doma
in kinase (LISK) family","CAMKK family","Unc-51-like kinase (ULK) family","NKF4 family","NIMA (never in mitosis gene a)- related kinase (NEK) family","NIM1 subfamily","TKL-unique family","PITSLRE subf
amily","HIPK subfamily","Receptor interacting protein kinase (RIPK) family","GRK4 subfamily","ERK subfamily","Dyrk2 subfamily","RIO3 subfamily","NKF1 family","Receptor serine/threonine kinase (RSTK) f
amily","MSN subfamily","QIK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","TAO subfamily","STE20 subfamily","RIO1 subfamily","GEK subfamily","YSK subfamily","ABC1-B subfamily","N
uaK subfamily","Other-unique family","IKK family","SLK subfamily","Polo-like kinase (PLK) family","Numb-associated kinase (NAK) family","PEK family","NAK family","CDK7 subfamily","Rho kinase","AMPK su
bfamily","LZK subfamily","Type XVII RTKs: ROS receptors","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XIII RTKs: Ephrin receptor family","Type XIV RTKs: RE
T","Type II RTKs: Insulin receptor family","Type I RTKs: ErbB (epidermal growth factor) receptor family","LIMK subfamily","Meta subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family"
,"Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Abl family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk fam
ily","Syk family","Type XVI RTKs: DDR (collagen receptor) family","Tec family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF (fibroblast growth factor) re
ceptor family","Type I receptor serine/threonine kinases","Src family","Ack family","Fer family","Type XII RTKs: TIE family of angiopoietin receptors","Type IX RTKs: MuSK","TESK subfamily","Other PEK 
family kinases","TAK1 subfamily","HH498 subfamily","Protein kinase N (PKN) family","Testis specific kinase (TSSK) family","Phosphorylase kinase (PHK) family","CDK5 subfamily","Leucine-rich repeat kina
se (LRRK) family","MARK subfamily","CDK1 subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Gene expression (Transcription)","Developmental Biology","Neuronal System",Disease,"Cell Cycle","Programmed Cell Death","Extracellular matrix organization","Met
abolism of RNA","Cellular responses to external stimuli",Autophagy,"Muscle contraction",Metabolism,"Cell-Cell communication",Hemostasis,"Vesicle-mediated transport","Signaling by Hippo","Innate Immune
 System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Nervous system development","MTOR signalling","Intracellular signaling by sec
ond messengers","Signaling by GPCR","Transmission across Chemical Synapses","Infectious disease",Mitotic,"Regulated Necrosis","Adaptive Immune System","Non-integrin membrane-ECM interactions","rRNA pr
ocessing","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by TGFB family members","Cellular responses to stress",Macroautophagy,"Signaling by NODAL","Card
iac conduction","Metabolism of lipids",Apoptosis,"MAPK family signaling cascades","ECM proteoglycans","Cell junction organization","Cell surface interactions at the vascular wall","Signaling by Hedgeh
og","Membrane Trafficking","Toll-like Receptor Cascades","Interferon Signaling","Generic Transcription Pathway","Signaling by Insulin receptor","Axon guidance","mTORC1-mediated signalling","PIP3 activ
ates AKT signaling","GPCR downstream signalling","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by VEGF","Leishmania infection","M Phase","Signaling by Interleukins","RIP
K1-mediated regulated necrosis","Signaling by NTRKs","Mitotic G2-G2/M phases","TCR signaling","Fc epsilon receptor (FCERI) signaling","rRNA processing in the nucleus and cytosol","Signaling by FGFR in
 disease","Signaling by BMP","Signaling by KIT in disease","Cellular Senescence","Selective autophagy","Regulation of signaling by NODAL","Ion homeostasis","Signaling by TGF-beta Receptor Complex in C
ancer","Signaling by SCF-KIT","Sphingolipid metabolism","Apoptotic execution phase","Signaling by MST1","MAPK1/MAPK3 signaling","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Pho
spholipid metabolism","Mitotic G1 phase and G1/S transition","Neutrophil degranulation","Cell-extracellular matrix interactions","Influenza Infection","HIV Infection","Hedgehog 'on' state","Clathrin-m
ediated endocytosis","Toll Like Receptor 5 (TLR5) Cascade","Interferon alpha/beta signaling","Transcriptional Regulation by TP53","Insulin receptor signalling cascade","EPH-Ephrin signaling","RET sign
aling","Negative regulation of the PI3K/AKT network","G alpha (q) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","VEGFA-VEGFR2 Pathway","Parasite i
nfection","Mitotic Prophase","Interleukin-2 family signaling",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Microbial modulation of RIPK1-mediated regulated necrosis","Signaling by NTRK1 (TRKA)"
,"G2/M Transition","G alpha (i) signalling events","Generation of second messenger molecules","FCERI mediated Ca+2 mobilization","VEGF ligand-receptor interactions","Major pathway of rRNA processing i
n the nucleolus and cytosol","Signaling by FGFR3 in disease","Mitotic Metaphase and Anaphase","Transcriptional regulation by RUNX1","Signaling by ROBO receptors","Drug resistance of KIT mutants","Oxid
ative Stress Induced Senescence","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 4 (TLR4) Cascade","PTEN Regulation","Interleukin-1 family signaling","Leishmania parasite growth and survival
",Mitophagy,"Loss of Function of SMAD2/3 in Cancer","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Apoptotic cleavage of cellular proteins","RAF/MAP kinase cascade","IGF1R 
signaling cascade","PI Metabolism","G1 Phase","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Antiviral mechanism by IFN-stimulated genes","NS1 Mediated Effects o
n Host Pathways","Host Interactions of HIV factors","Cargo recognition for clathrin-mediated endocytosis","HIV Life Cycle","Signaling by NTRK3 (TRKC)","MyD88 cascade initiated on plasma membrane","Reg
ulation of IFNA signaling","Regulation of TP53 Activity","IRS-mediated signalling","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signalin
g","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D in semaphorin signaling","Post NMDA receptor activation events","Leishmania phagocytosis","Nuclear Envelope Breakdown","Interleukin-2 sign
aling","Interleukin receptor SHC signaling","Signalling to ERKs","Centrosome maturation","Visual phototransduction","VEGF binds to VEGFR leading to receptor dimerization","Signaling by FGFR3 point mut
ants in cancer","Mitotic Anaphase","RUNX1 regulates transcription of genes involved in BCR signaling","Role of ABL in ROBO-SLIT signaling","Interleukin-15 signaling","Dasatinib-resistant KIT mutants",
"Toll Like Receptor TLR6:TLR2 Cascade","MyD88-independent TLR4 cascade","Regulation of PTEN stability and activity","Interleukin-1 signaling","Anti-inflammatory response favouring Leishmania parasite 
infection","Receptor Mediated Mitophagy","Assembly and cell surface presentation of NMDA receptors","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Activation of TRKA receptors","IRS-related events
 triggered by IGF1R","Synthesis of PIPs at the plasma membrane","Cyclin D associated events in G1","ISG15 antiviral mechanism","Inhibition of PKR","The role of Nef in HIV-1 replication and disease pat
hogenesis","CRMPs in Sema3A signaling","Late Phase of HIV Life Cycle","Activated NTRK3 signals through PI3K","MAP kinase activation","Regulation of TP53 Activity through Phosphorylation","PI3K Cascade
","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Activation of AMPK downstream of NMDARs","Sema4D mediated inhibition of cell attachment and migration","FC
GR3A-mediated phagocytosis","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Prolonged ERK activation events","Recruitment of mitotic centrosome proteins and complexes","The phototransduction cascade","FG
FR3 mutant receptor activation","Separation of Sister Chromatids","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","NGF-i
ndependant TRKA activation","Loss of proteins required for interphase microtubule organization from the centrosome","Nef-mediates down modulation of cell surface receptors by recruiting them to clathr
in adapters","Nef and signal transduction","Signalling to RAS","Transcription of the HIV genome","activated TAK1 mediates p38 MAPK activation","ARMS-mediated activation",Inactivation,"recovery and reg
ulation of the phototransduction cascade","MAPK targets/ Nuclear events mediated by MAP kinases","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1","Activation 
of IRF3/IRF7 mediated by TBK1/IKK epsilon","Loss of Nlp from mitotic centrosomes","Nef Mediated CD4 Down-regulation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","p38MAPK events","HI
V Transcription Elongation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat","Metabolism of nucl
eotides","Signaling by Non-Receptor Tyrosine Kinases","Signaling by Rho GTPases","Metabolism of carbohydrates","Nucleobase catabolism","Signaling by PTK6","Oncogenic MAPK signaling","RHO GTPase Effect
ors","Glycogen metabolism","Regulation of mitotic cell cycle","Purine catabolism","PTK6 promotes HIF1A stabilization","Signaling by RAS mutants","RHO GTPases activate PKNs","Signaling by FGFR1 in dise
ase","Glycogen breakdown (glycogenolysis)","APC/C-mediated degradation of cell cycle proteins","Phosphate bond hydrolysis by NUDT proteins","Signaling downstream of RAS mutants","VEGFR2 mediated cell 
proliferation","FGFR1 mutant receptor activation","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Expression and Degradation","Signaling by activated
 point mutants of FGFR1","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell
 cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{NUDT1}

> <broad_moa>
{"MTH1 inhibitor"}

> <synonyms>
{F234106,Crizotinib,877399-52-5,877399525,Xalkori,PF-02341066,PF02341066,(R)-crizotinib,(R)crizotinib,PF-2341066,PF2341066,"PF 2341066","Crizotinib (PF-02341066)","Crizotinib (PF02341066)","PF 0234106
6",UNII-53AH36668S,UNII53AH36668S,CHEMBL601719,"Crizotinib (PF-2341066)","Crizotinib (PF2341066)",CHEBI:64310,"877399-52-5 (free base)","877399525 (free base)",53AH36668S,Xalkor,T1661,T6357,S1068,(S)-
crizotinib,crizotinib}

> <pdid>
PD003326

> <targets>
{c-Met,c-MET}

> <classes>
{}

> <pubchem_cids>
{11626560}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.9195   -5.8781    0.0000 C   0  0
    4.8054   -4.6666    0.0000 C   0  0
    6.2950   -4.8268    0.0000 N   0  0
    7.3037   -3.7165    0.0000 C   0  0
    8.6713   -4.3328    0.0000 N   0  0
    8.4917   -5.8092    0.0000 C   0  0
    9.6008   -6.8201    0.0000 C   0  0
   11.0302   -6.3652    0.0000 C   0  0
   12.1388   -7.3756    0.0000 C   0  0
   11.8181   -8.8409    0.0000 C   0  0
   10.3887   -9.2958    0.0000 C   0  0
    9.2801   -8.2854    0.0000 C   0  0
   10.0678  -10.7619    0.0000 C   0  0
   11.1758  -11.7731    0.0000 F   0  0
    8.6383  -11.2164    0.0000 F   0  0
    9.7463  -12.2271    0.0000 F   0  0
   13.5690   -6.9205    0.0000 C   0  0
   13.8907   -5.4554    0.0000 F   0  0
   14.6773   -7.9313    0.0000 F   0  0
   14.9986   -6.4663    0.0000 F   0  0
    7.0392   -6.1291    0.0000 N   0  0
    4.5250   -7.2514    0.0000 C   0  0
    6.0162   -7.4132    0.0000 O   0  0
    3.6391   -8.4629    0.0000 N   0  0
    4.2445   -9.8362    0.0000 N   0  0
    3.3587  -11.0477    0.0000 C   0  0
    3.9618  -12.4212    0.0000 N   0  0
    3.0740  -13.6302    0.0000 C   0  0
    1.5830  -13.4659    0.0000 C   0  0
    0.9799  -12.0925    0.0000 C   0  0
    1.8677  -10.8835    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  6 21  2  0
 21  3  1  0
  1 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22305

> <plate>
PLATE 005

> <well>
A4

> <supplier_cmpd_name>
Verdinexor

> <ctcr_id>
13513

> <supplier_cmpd_id>
T6123

> <smiles>
C(=C\n1cnc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n1)\C(=O)NNc1ncccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"exportin antagonist"}

> <synonyms>
{Verdinexor,1392136-43-4,1392136434,"Verdinexor (KPT-335)","Verdinexor (KPT335)",KPT-335,KPT335,UNII-85Q03215IW,UNII85Q03215IW,85Q03215IW,"Verdinexor (USAN:INN)",KPT335;Verdinexor,VerdinexorKPT-335,Ve
rdinexorKPT335,"Verdinexor (USAN/INN)",CHEMBL3545187,SCHEMBL14678337,EX-A871,EXA871,"KPT 335",AOB87144,BCP11733,2791AH,s7707,T6123}

> <pdid>
PD021583

> <targets>
{CRM1}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{71492799}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    2.6003    1.4978    0.0000 C   0  0
    3.8983    0.7459    0.0000 C   0  0
    2.6029    2.9978    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.3452    0.0183    0.0000 O   0  0
   -4.8823    2.5608    0.0000 N   0  0
   -6.3600    2.3926    0.0000 C   0  0
   -6.9656    3.7649    0.0000 C   0  0  1  0  0  0
   -5.8476    4.7650    0.0000 C   0  0
   -4.5510    4.0107    0.0000 O   0  0
   -7.4030    5.1998    0.0000 O   0  0
   -7.9564    2.6387    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -1.7974    5.7210    0.0000 C   0  0
   -2.4137    7.0746    0.0000 C   0  0
   -3.8804    7.3799    0.0000 C   0  0
   -4.8801    6.2616    0.0000 F   0  0
   -4.3495    8.8047    0.0000 F   0  0
   -5.3488    7.6863    0.0000 F   0  0
   -1.2955    8.0744    0.0000 N   0  0
    0.0009    7.3198    0.0000 N   0  0
   -0.3161    5.8537    0.0000 C   0  0
    0.6771    4.7296    0.0000 C   0  0
   -0.3115    2.9665    0.0000 S   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -3.0000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 14 17  1  6
 14 18  1  0
  9 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 29 21  1  0
 29 30  1  0
 19 31  1  0
 31  7  1  0
  8 32  1  0
 32 33  2  0
 32 34  1  0
 34  2  1  0
 34 35  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22306

> <plate>
PLATE 005

> <well>
A5

> <supplier_cmpd_name>
AZD-3965

> <ctcr_id>
13437

> <supplier_cmpd_id>
T3210

> <smiles>
O=c1n(C(C)C)c2c(c(C(=O)N3C[C@@](CO3)(O)C)c(Cc3c(C(F)(F)F)[nH]nc3C)s2)c(=O)n1C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ZD396,AZD3965,1448671-31-5,1448671315,AZD-3965,"AZD 3965",UNII-39OM5Y4K2F,UNII39OM5Y4K2F,39OM5Y4K2F,733809-45-5,733809455,SCHEMBL2875156,GTPL10605,EX-A806,EXA806,"AZD 3965 (WHO-DD)","AZD 3965 (WHODD)
",HMS3873L03,BCP09948,BCP17734,NSC787047,s7339,ZINC38662649,CCG-269813,CCG269813,NSC-787047,NCGC00415059-01,NCGC0041505901,AC-33040,AC33040,AK316257,T3210}

> <pdid>

> <targets>
{MCT1,Monocarboxylate Transporter}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel}

> <pubchem_cids>
{10369242}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
   -1.2990   -2.2500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    0.0000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.3000   -2.2500    0.0000 C   0  0
    1.3000   -3.7500    0.0000 O   0  0
    2.6000   -1.5000    0.0000 N   0  0
    3.1130   -0.0905    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    3.9000    2.2500    0.0000 C   0  0
    2.6000    3.0000    0.0000 C   0  0
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0  2  0  0  0
    2.5989   -0.0002    0.0000 C   0  0
    1.3015    2.2494    0.0000 C   0  0
    1.3019    0.7494    0.0000 N   0  0
    2.6012   -0.0002    0.0000 C   0  0
    0.0022    2.9989    0.0000 N   0  0
    6.6257    0.4635    0.0000 C   0  0
    7.5074   -0.7500    0.0000 N   0  0
    6.6257   -1.9635    0.0000 N   0  0
    9.0074   -0.7500    0.0000 C   0  0
    7.0884    1.8885    0.0000 C   0  0
    7.5517    3.3152    0.0000 N   0  0
   -3.8971    0.7500    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  5  1  0
 18 19  1  6
 16 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 20 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 12  2  0
 25 27  1  0
 24 28  1  0
 28 29  3  0
  3 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22307

> <plate>
PLATE 005

> <well>
A6

> <supplier_cmpd_name>
Lorlatinib

> <ctcr_id>
11907

> <supplier_cmpd_id>
T3061

> <smiles>
c1cc(cc2c1C(=O)N(C)Cc1c(c3cc(O[C@@H]2C)c(nc3)N)c(n(n1)C)C#N)F

> <pd_targets>
{LTK,FES,ALK,PTK2B,FRK,NTRK2,TNK2,NTRK1,NTRK3,FER,ROS1,PTK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Alk family","Tyrosine protein kinase Fer family","TKL protein kinase STKR family","Tyrosin
e protein kinase Fak family","Tyrosine protein kinase Src family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Sev family","TKL protein kinase STK
R Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) rec
eptor family","Fer family","Fak family","Src family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Developmental Biology","Immune System","Signal Transduction",Disease,"Nervous system development","Cytokine Signaling in Immune system","Intracellular signaling by second messengers","Signaling by R
eceptor Tyrosine Kinases","Infectious disease","Axon guidance","Signaling by Interleukins","PIP3 activates AKT signaling","Signaling by NTRKs","Signaling by SCF-KIT","Leishmania infection","Semaphorin
 interactions","Interleukin-2 family signaling","PTEN Regulation","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Parasite infection","CRMPs in Sema3A signaling","Interleukin-2 signaling","Re
gulation of PTEN stability and activity","Activation of TRKA receptors","Signalling to ERKs","Activated NTRK3 signals through PI3K","Leishmania phagocytosis","NGF-independant TRKA activation","Prolong
ed ERK activation events","FCGR3A-mediated phagocytosis","ARMS-mediated activation"}

> <broad_targets>
{ALK,FES,ROS1}

> <broad_moa>
{"ALK tyrosine kinase receptor inhibitor"}

> <synonyms>
{2641AH,Lorlatinib,1454846-35-5,1454846355,PF-06463922,PF06463922,Loratinib,Lorbrena,UNII-OSP71S83EU,UNIIOSP71S83EU,"PF 06463922",OSP71S83EU,CHEMBL3286830,C21H19FN6O2,"Lorlatinib (PF-06463922)","Lorla
tinib (PF06463922)","1454846-35-5 (free base)","1454846355 (free base)",MFCD28144520,lorlatinibum,Lorviqua,PF-,PF,T3061}

> <pdid>
PD013003

> <targets>
{ALK,"ALK (L1196M)",ROS1,"LTK (TYK1)",Apoptosis,ROS}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Tyrosine Kinase/Adaptors,Apoptosis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{71731823}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    2.5951   -3.0031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 N   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.8193    4.6606    0.0000 C   0  0
   -4.0353    5.9336    0.0000 C   0  0
   -4.7489    7.2530    0.0000 C   0  0
   -6.2483    7.2947    0.0000 C   0  0
   -6.9619    8.6141    0.0000 F   0  0
   -7.0341    6.0170    0.0000 C   0  0
   -6.3205    4.6976    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 N   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 12 20  2  0
 20 21  1  0
 21 10  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22308

> <plate>
PLATE 005

> <well>
A7

> <supplier_cmpd_name>
SB203580

> <ctcr_id>
4877

> <supplier_cmpd_id>
T1764

> <smiles>
C[S](=O)c1ccc(cc1)c2[nH]c(c3ccc(F)cc3)c(n2)c4ccncc4

> <pd_targets>
{TNNI3K,GSK3B,RPS6KA6,MAPK14,MAPK11,MAPK12,MAPK13,TGFBR1,ACVR1B,LCK,TYK2,NLK,KMT2A,MEN1,HSD17B10,CSNK1A1,RAF1,MAPK9,EGFR,CYP2D6,TTK,RIPK2,GAK,CSNK1D,BRAF,MAP2K1,MAP2K2,CYP1A2,CYP3A4,HTR4,FRK,MAPK10,ST
K36,PTK6,SLK,TNIK,CDC42BPG,CDPK1,TXK,CDC42BPB,MAPK-1,RPS6KA1,EPHA6,SRC,MAPK1,STK32B,LEF,ERBB4,ALDH1A1,EPHB2,CSNK1E,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3,CYP2C9,CYP2C19,MAPK
8,MAP4K4,MET,CIT,COQ8B,TGFBR2,PTGS1,ABL1,SIK2,KDM4E,SIK3,STK32A,ALOX5,TEK,DDR2,P2RX7,DDR1,ALOX15,HPGD,MAP2K5,FLT4,MAP3K20,CSNK1A1L,CDC42BPA,GCGR,PRKACA,PRKACB,PRKACG,TSHR,MINK1,BMPR1B,PIP5K1C,PRKD2,EP
HB6,TBXAS1,PDE5A,ADORA1,ADORA2A,CHRM1,ERBB2,TYR}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Membrane receptor","Ion channel","Unclassified protein",Kinase,Reader,Oxidoreductase,"Cytochrome P450","Family A G protein-coupled receptor",Protease,Eraser,"Ligand-gat
ed ion channel","Family B G protein-coupled receptor",Transferase,Phosphodiesterase,"Protein Kinase",Bromodomain,"Cytochrome P450 family 2","Cytochrome P450 family 1","Cytochrome P450 family 3","Small
 molecule receptor (family A GPCR)","Metallo protease","Lysine demethylase","P2X receptor","Peptide receptor (family B GPCR)","Peptide receptor (family A GPCR)","Cytochrome P450 family 5","Phosphodies
terase 5","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase group","TK protein kinase group","CK1 protein kinase group","Cytochrome P450 family 2D","Other protein kinase group
","STE protein kinase group","Cytochrome P450 family 1A","Cytochrome P450 family 3A","Monoamine receptor","Metallo protease MAE clan","Cytochrome P450 family 2C","Atypical protein kinase group","CAMK 
protein kinase group","Jumonji domain-containing","Glucagon-like receptor","Glycohormone receptor","Cytochrome P450 family 5A","Phosphodiesterase 5A","Nucleotide-like receptor (family A GPCR)","TKL pr
otein kinase MLK family","CMGC protein kinase GSK family","AGC protein kinase RSK family","CMGC protein kinase MAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","Tyros
ine protein kinase JakA family","CK1 protein kinase CK1 family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","Cytochrome P450 2D6","Other protein kinase TTK family","TKL prote
in kinase RIPK family","Other protein kinase NAK family","STE protein kinase STE7 family","Cytochrome P450 1A1","Cytochrome P450 3A4","Serotonin receptor","Other protein kinase ULK family","STE protei
n kinase STE20 family","AGC protein kinase DMPK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Eph family","AGC protein kinase YANK family","Metallo protease M34 family","AGC pr
otein kinase PKC family","Cytochrome P450 2C9","Cytochrome P450 2C19","Tyrosine protein kinase Met family","Atypical protein kinase ABC1 family","Tyrosine protein kinase Abl family","CAMK protein kina
se CAMK1 family","Tyrosine protein kinase Tie family","Tyrosine protein kinase DDR family","Tyrosine protein kinase VEGFR family","Glucagon receptor","AGC protein kinase PKA family","CAMK protein kina
se PKD family","Cytochrome P450 5A1","Adenosine receptor","Acetylcholine receptor","TKL protein kinase HH498 subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase p38 subfamily","TKL prot
ein kinase STKR Type 1 subfamily","CMGC protein kinase nmo subfamily","CMGC protein kinase JNK subfamily","STE protein kinase SLK subfamily","STE protein kinase MSN subfamily","AGC protein kinase GEK 
subfamily","CMGC protein kinase ERK1","AGC protein kinase PKC alpha subfamily","AGC protein kinase CRIK subfamily","Atypical protein kinase ABC1-A subfamily","TKL protein kinase STKR Type 2 subfamily"
,"CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","CK1 protein kinase CK1-a"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Cytochrome P450","G protein-coupled receptors","Eicosanoid turnover","Chromatin modifying enzymes","Ligand-gated ion cha
nnels","Cyclic nucleotide turnover/signalling","1.-.-.- Oxidoreductases","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase
 1","CYP2 family: drug metabolising subset","CYP1 family","CYP3 family","5-Hydroxytryptamine receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,Cyclooxygenase,"CA
MK: Calcium/calmodulin-dependent protein kinases","1.14.11.- Histone demethylases",Lipoxygenases,"P2X receptors","Prostaglandin synthases","Glucagon receptor family","Glycoprotein hormone receptors","
Lipid modifying kinases",CYP5,"CYP7 and CYP8 families",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)","Adenosine receptors","Acetylcholine receptors (muscarinic)","TKL: Tyrosine kinase-like","Gly
cogen synthase kinase (GSK) family","RSK family","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Other protein kinases","STE20 family","DMPK fam
ily","YANK family","STE7 family","ABC1 family","CAMK-like (CAMKL) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","Protein kinase D (PKD) family","Mixed Lineage Kinas
e (MLK) family","GSK subfamily","RSK subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","nmo subfamily","RAF family","JNK subfamily","R
eceptor tyrosine kinases (RTKs)","TTK family","Receptor interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Unc-51-like kinase (ULK) family","SLK subfamily","MSN subfamily
","GEK subfamily","ERK subfamily","Other DMPK family kinases","ABC1-B subfamily","QIK subfamily","HH498 subfamily","Type I receptor serine/threonine kinases","Src family","Janus kinase (JakA) family",
"Type I RTKs: ErbB (epidermal growth factor) receptor family","Tec family","Type XIII RTKs: Ephrin receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II receptor seri
ne/threonine kinases","Abl family","Type XII RTKs: TIE family of angiopoietin receptors","Type XVI RTKs: DDR (collagen receptor) family","Type IV RTKs: VEGF (vascular endothelial growth factor) recept
or family","MLK subfamily"}

> <pathway_reactome>
{Disease,"Neuronal System","Immune System","Developmental Biology","Signal Transduction",Metabolism,"Vesicle-mediated transport","Cell Cycle","Cellular responses to external stimuli","Extracellular ma
trix organization",Hemostasis,"Infectious disease","Transmission across Chemical Synapses","Innate Immune System","Diseases of signal transduction by growth factor receptors and second messengers","Si
gnaling by NODAL","Cytokine Signaling in Immune system","Signaling by WNT","Metabolism of amino acids and derivatives","MAPK family signaling cascades","Signaling by GPCR","Biological oxidations","Sig
naling by Receptor Tyrosine Kinases","Membrane Trafficking",Mitotic,"Metabolism of lipids","Intracellular signaling by second messengers","Cellular responses to stress","Nervous system development","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by TGFB family members","Platelet homeostasis","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal tr
ansmission","Toll-like Receptor Cascades","Signaling by TGF-beta Receptor Complex in Cancer","Regulation of signaling by NODAL","HIV Infection","Interferon Signaling","Beta-catenin independent WNT sig
naling","Branched-chain amino acid catabolism","Signaling by WNT in cancer","MAPK1/MAPK3 signaling","GPCR downstream signalling","Phase I - Functionalization of compounds","Signaling by NTRKs","trans-
Golgi Network Vesicle Budding","Mitotic G2-G2/M phases","Biosynthesis of specialized proresolving mediators (SPMs)","Leishmania infection","PIP3 activates AKT signaling","Mitotic G1 phase and G1/S tra
nsition","Cellular Senescence","Fc epsilon receptor (FCERI) signaling","Axon guidance","Uptake and actions of bacterial toxins","RHO GTPase Effectors","Fatty acid metabolism","Signaling by VEGF","Sign
aling by BMP","Sphingolipid metabolism","Nitric oxide stimulates guanylate cyclase","GPCR ligand binding","Melanin biosynthesis","SARS-CoV-1 Infection","Activation of NMDA receptors and postsynaptic e
vents","Toll Like Receptor 5 (TLR5) Cascade","Loss of Function of SMAD2/3 in Cancer","Host Interactions of HIV factors","Interferon alpha/beta signaling","Ca2+ pathway","Signaling by AMER1 mutants","R
AF/MAP kinase cascade","G alpha (q) signalling events","Cytochrome P450 - arranged by substrate type","Signaling by NTRK1 (TRKA)","Golgi Associated Vesicle Biogenesis","G2/M Transition","Biosynthesis 
of DHA-derived SPMs","Leishmania parasite growth and survival","PTEN Regulation","G1 Phase","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization","EPH-Ephrin signaling","Uptake and 
function of anthrax toxins","Ethanol oxidation","Semaphorin interactions","RHO GTPases activate CIT","Arachidonic acid metabolism","Parasite infection","Biosynthesis of DPA-derived SPMs","Cell recruit
ment (pro-inflammatory response)","VEGF ligand-receptor interactions","Sphingolipid de novo biosynthesis","cGMP effects","Class A/1 (Rhodopsin-like receptors)","SARS-CoV-1 Genome Replication and Trans
cription","Post NMDA receptor activation events","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","The role of Nef in HIV-1 replication and disease pathog
enesis","Regulation of IFNA signaling","Truncations of AMER1 destabilize the destruction complex","Negative regulation of MAPK pathway","Gastrin-CREB signalling pathway via PKC and MAPK",Xenobiotics,"
Signalling to ERKs","Centrosome maturation","Biosynthesis of maresins","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of PTEN stability and activity","Cyclin D associ
ated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","Sema4D in semaphorin signaling","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Leishmania phagocyt
osis","Biosynthesis of DPAn-3 SPMs","Purinergic signaling in leishmaniasis infection","Biosynthesis of D-series resolvins","Signalling to ERK5","VEGF binds to VEGFR leading to receptor dimerization","
SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion",Eicosanoids,"Nucleotide-like (purinergic) receptors","Amine ligand-binding receptors","Replication of the SARS-CoV-1 genome","CREB1 p
hosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Neg
ative feedback regulation of MAPK pathway","EGFR Transactivation by Gastrin","CYP2E1 reactions","Signalling to RAS","Loss of proteins required for interphase microtubule organization from the centroso
me","Prolonged ERK activation events","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Biosynthesis of maresin-like SPMs","ADORA2B mediated anti-inflammatory cytokines production","
Long-term potentiation","Sema4D mediated inhibition of cell attachment and migration","FCGR3A-mediated phagocytosis","Biosynthesis of DPAn-3-derived 13-series resolvins","Biosynthesis of DPAn-3-derive
d protectins and resolvins","Adenosine P1 receptors","Muscarinic acetylcholine receptors","Sema4D induced cell migration and growth-cone collapse","RSK activation","MAPK targets/ Nuclear events mediat
ed by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","activated TAK1 mediates p38 MAPK activation","Loss of Nlp from mitotic centrosomes","ARMS-mediated activation","Frs2-mediated ac
tivation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{AKT1,ALOX5,CHEK1,CYP2D6,CYP3A4,GAK,GSK3B,LCK,MAPK1,MAPK10,MAPK11,MAPK12,MAPK14,MAPK8,MAPK9,PRKCA,RAF1,RIPK2,ROCK1,RPS6KB1,SGK1,SRC,TNF}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{B20358,152121-47-6,152121476,"SB 203580",SB-203580,SB203580,4-(4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl)pyridine,4(4(4fluorophenyl)2(4methylsulfinylphenyl)1Himidazol5yl)pyridine
,4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,4(4Fluorophenyl)2(4methylsulfinylphenyl)5(4pyridyl)1Himidazole,"RWJ 64809",4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)ph,4(4Fluor
ophenyl)2(4(methylsulfinyl)ph,"EMD 559389",S1076,EI-286,559389}

> <pdid>
PD004782

> <targets>
{"p38 MAPK","P38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{176155}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 N   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3040   -9.7511    0.0000 C   0  0
   -0.0032  -10.4997    0.0000 C   0  0
    0.0021  -11.9998    0.0000 C   0  0
    1.3037  -12.7453    0.0000 C   0  0
    2.6001  -11.9908    0.0000 C   0  0
    2.5950  -10.4908    0.0000 C   0  0
    1.2934   -9.7453    0.0000 C   0  0
    3.9018  -12.7363    0.0000 F   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
  6 26  1  0
  5 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22309

> <plate>
PLATE 005

> <well>
A8

> <supplier_cmpd_name>
Fluoroclebopride

> <ctcr_id>
12129

> <supplier_cmpd_id>
T3187

> <smiles>
COc1cc(c(cc1C(=O)NC1CCN(CC1)Cc1ccc(cc1)F)Cl)N

> <pd_targets>
{ADRA2A,ADRA2B,ADRA2C,DRD2,HTR2A,HTR2B,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Adrenergic receptor","Dopamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Dopamine receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fluoroclebopride,154540-49-5,154540495,CHEMBL125237,4-amino-5-chloro-N-(1-(4-fluorobenzyl)piperidin-4-yl)-2-methoxybenzamide,4amino5chloroN(1(4fluorobenzyl)piperidin4yl)2methoxybenzamide,4-Amino-5-ch
loro-N-(1-(4-fluorobenzyl)-4-piperidinyl)-2-methoxybenzamide,4Amino5chloroN(1(4fluorobenzyl)4piperidinyl)2methoxybenzamide,DTXSID10165659,BCP17738,EX-A1212,EXA1212,ZINC5998832,BDBM5,T3187}

> <pdid>
PD056473

> <targets>
{D2}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{127887}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 29  0  0  1  0            999 V2000
   -1.3034   -5.2564    0.0000 C   0  0
   -0.0044   -6.0064    0.0000 C   0  0
   -0.0049   -7.5072    0.0000 C   0  0
    1.2942   -8.2572    0.0000 O   0  0
   -1.3044   -8.2580    0.0000 C   0  0
   -1.3048   -9.7580    0.0000 F   0  0
    1.2951   -5.2556    0.0000 N   0  0
    1.2956   -3.7547    0.0000 C   0  0
   -0.0034   -3.0047    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 O   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22310

> <plate>
PLATE 005

> <well>
A9

> <supplier_cmpd_name>
Z-FA-FMK

> <ctcr_id>
13582

> <supplier_cmpd_id>
T6738

> <smiles>
CC(C(=O)CF)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

> <pd_targets>
{REP,CAPN1,CAPN2,CAPN9,ATG4B,CASP3,CTSB}

> <pathway_gtopdb>
{Enzyme,Transferase,Protease,Hydrolase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease CD clan","Cysteine protease C2 family","Cysteine protease C14 family","Cysteine protease C1A f
amily","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{"Other protein targets","Anti-infective targets","Viral protein targets","Coronavirus (CoV) proteins",Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","CD: Cysteine (C) Peptidases",
"C54: Aut2 peptidase","C14: Caspase","C1: Papain"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome","Extracellular matrix organization",
Autophagy,"Programmed Cell Death","Immune System","Degradation of the extracellular matrix",Macroautophagy,Apoptosis,"Innate Immune System","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascad
es","Apoptotic factor-mediated response","Trafficking and processing of endosomal TLR","Cytochrome c-mediated apoptotic response","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FAFM,Z-FA-FMK,ZFAFMK,197855-65-5,197855655,Z-Phe-DL-Ala-fluoromethylketone,ZPheDLAlafluoromethylketone,(DL-alanine)-mdl-201053,(DLalanine)mdl201053,Zfa-fmk,Zfafmk,"MDL 201053",Mdl-201053,Mdl201053,"Z
-Fa-fmk, (DL-a)-","ZFafmk, (DLa)",CHEMBL54797,SCHEMBL7301289,GTPL11257,HY-P0109A,HYP0109A,BCP10542,EX-A2188,EXA2188,2818AH,"MDL-201053, (DL-alanine)-","MDL201053, (DLalanine)",MDL201053,MFCD026,T6738}

> <pdid>
PD010326

> <targets>
{Cysteine protease,SARS-CoV}

> <classes>
{Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{6915837}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 47 47  0  0  0  0            999 V2000
   -0.0185  -10.4926    0.0000 C   0  0
    1.2834   -9.7475    0.0000 O   0  0
    2.5808  -10.5021    0.0000 C   0  0
    2.5756  -12.0020    0.0000 O   0  0
    3.8834   -9.7566    0.0000 C   0  0
    5.1807  -10.5111    0.0000 C   0  0
    6.4833   -9.7656    0.0000 C   0  0
    6.4855   -8.2648    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8869   -8.2595    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4894   -3.7592    0.0000 C   0  0
    5.6234   -3.2592    0.0000 O   0  0
    7.7889   -3.0084    0.0000 O   0  0
    7.7894   -1.5084    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.7602   -3.2585    0.0000 O   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    7.7794  -12.0195    0.0000 N   0  0
    9.0776  -12.7726    0.0000 C   0  0
   10.3771  -12.0218    0.0000 C   0  0
   10.3776  -10.5218    0.0000 C   0  0
   11.6762  -12.7718    0.0000 C   0  0
    9.0755  -14.2734    0.0000 C   0  0
    7.7751  -15.0212    0.0000 O   0  0
   10.3737  -15.0265    0.0000 N   0  0
   10.3716  -16.5273    0.0000 C   0  0
   11.6698  -17.2804    0.0000 C   0  0
   11.6676  -18.7813    0.0000 C   0  0
   10.3673  -19.5290    0.0000 O   0  0
   12.9658  -19.5343    0.0000 O   0  0
   12.9637  -21.0343    0.0000 C   0  0
    9.0720  -17.2782    0.0000 C   0  0
    7.7730  -16.5282    0.0000 O   0  0
    9.0716  -18.7790    0.0000 C   0  0
    7.7728  -19.5294    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  7 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 38 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22311

> <plate>
PLATE 005

> <well>
A10

> <supplier_cmpd_name>
Z-DEVD-FMK

> <ctcr_id>
4355

> <supplier_cmpd_id>
T6005

> <smiles>
COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)OC)C(=O)CF

> <pd_targets>
{REP,CASP3}

> <pathway_gtopdb>
{Enzyme,Transferase,Protease,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","Peptidases and proteinases","Viral protein targets","CD: Cysteine (C) Peptidases","Coronavirus (CoV) proteins","C14: Caspase"}

> <pathway_reactome>
{Disease,"Programmed Cell Death","Infectious disease",Apoptosis,"SARS-CoV Infections","Intrinsic Pathway for Apoptosis","SARS-CoV-2 Infection","Apoptotic factor-mediated response","SARS-CoV-2 Genome R
eplication and Transcription","Cytochrome c-mediated apoptotic response","Replication of the SARS-CoV-2 genome","Activation of caspases through apoptosome-mediated cleavage"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Caspase-3 Inhibitor","Caspase3 Inhibitor","Caspase-3 Inhibitor II","Caspase3 Inhibitor II",BDBM420303,T6005,S7312,Z-DEVD-FMK}

> <pdid>
PD019120

> <targets>
{Caspase}

> <classes>
{}

> <pubchem_cids>
{73325061}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    1.2873   -5.2494    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7906   -3.0071    0.0000 F   0  0
    2.5952   -6.0101    0.0000 O   0  0
    2.5973   -7.5110    0.0000 C   0  0
    1.3009   -8.2656    0.0000 C   0  0
    1.3061   -9.7656    0.0000 C   0  0
    2.6078  -10.5110    0.0000 C   0  0
    3.9042   -9.7565    0.0000 C   0  0
    3.8990   -8.2565    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22312

> <plate>
PLATE 005

> <well>
A11

> <supplier_cmpd_name>
DAA1106

> <ctcr_id>
13074

> <supplier_cmpd_id>
T3173

> <smiles>
CC(=O)N(Cc1c(ccc(c1)OC)OC)c1c(ccc(c1)F)Oc1ccccc1

> <pd_targets>
{TSPO}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{"Other protein targets","Mitochondrial-associated proteins"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Metabolism of steroid hormones","Pregnenolone biosynthesis"}

> <broad_targets>
{TSPO}

> <broad_moa>
{"benzodiazepine receptor agonist"}

> <synonyms>
{DAA-1106,DAA1106,220551-92-8,220551928,CHEMBL63064,UNII-3A8IVT5Q3P,UNII3A8IVT5Q3P,3A8IVT5Q3P,"N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide","N(2,5dimethoxybenzyl)N(5fluoro2phenoxyphe
nyl)acetamide","N-((2,5-dimethoxyphenyl)methyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide","N((2,5dimethoxyphenyl)methyl)N(5fluoro2phenoxyphenyl)acetamide",C23H22FNO4,N-((2,N((2,5-Dimethoxyphenyl)methyl),
5Dimethoxyphenyl)methyl),T3173}

> <pdid>
PD056460

> <targets>
{"Peripheral benzodiazepine receptor ligand"}

> <classes>
{Others}

> <pubchem_cids>
{10430788}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 14 13  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3070   -5.2494    0.0000 N   0  0
    0.0000    3.0008    0.0000 S   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  0
   -0.0007    4.5008    0.0000 F   0  0
    3.8070   -0.3743    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22313

> <plate>
PLATE 005

> <well>
B2

> <supplier_cmpd_name>
AEBSF hydrochloride

> <ctcr_id>
11755

> <supplier_cmpd_id>
T6370

> <smiles>
c1cc(ccc1CCN)S(=O)(=O)F.Cl

> <pd_targets>
{TP53,TSHR,CYP2D6,TMPRSS4,CHRM1,CYP1A2,F2,AMPC}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor",Enzyme,"Family A G protein-coupled receptor","Cytochrome P450",Protease,Hydrolase,"Peptide receptor (family A GPCR)","Cytochrome P450 family 2","Serine prot
ease","Small molecule receptor (family A GPCR)","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2D","Monoamine receptor","Cytochrome P450 family 1A","Serine protease PA clan
","Cytochrome P450 2D6","Acetylcholine receptor","Cytochrome P450 1A1","Serine protease S1A subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Cytochrome P450","Peptidases and proteinases","Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptors (musca
rinic)","CYP1 family","PA: Serine (S) Peptidases","S1: Chymotrypsin"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"Signal Transduction","Cell Cycle Checkpoints","Infectious disease","Biological oxidations","Signaling by GPCR","Diseases of hemostasis","G1/S DNA Damage Checkpoints",
"Leishmania infection","Phase I - Functionalization of compounds","GPCR ligand binding","Defects of contact activation system (CAS) and kallikrein/kinin system (KKS)","p53-Dependent G1/S DNA damage ch
eckpoint","Leishmania parasite growth and survival","Cytochrome P450 - arranged by substrate type","Class A/1 (Rhodopsin-like receptors)","Defective factor VIII causes hemophilia A","p53-Dependent G1 
DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection",Xenobiotics,"Amine ligand-binding receptors","Defective F8 cleavage by thrombin","Stabilization of p53","ADORA
2B mediated anti-inflammatory cytokines production","CYP2E1 reactions","Muscarinic acetylcholine receptors","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Autodegradation of the E
3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K-7365,K7365,M01245,30827-99-7,30827997,"4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride","4(2Aminoethyl)benzenesulfonyl fluoride hydrochloride","AEBSF HCl","AEBSF hydrochloride",AEBSF,"Pefabl
oc SC","AEBSF (hydrochloride)","AEBSF, Hydrochloride",MFCD00132962,"4-(2-Aminoethyl)benzene-1-sulfonyl f","4(2Aminoethyl)benzene1sulfonyl f",T6370}

> <pdid>
PD005322

> <targets>
{"Serine Protease"}

> <classes>
{Proteases/Proteasome}

> <pubchem_cids>
{186136}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 16 16  0  0  0  0            999 V2000
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 S   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
   -2.6384    0.8573    0.0000 S   0  0
   -3.7528   -0.1468    0.0000 O   0  0
   -4.0653    1.3201    0.0000 O   0  0
   -2.9514    2.3251    0.0000 C   0  0
   -4.3788    2.7889    0.0000 C   0  0
   -4.6918    4.2567    0.0000 C   0  0
   -6.1191    4.7205    0.0000 C   0  0
   -6.4319    6.1875    0.0000 F   0  0
   -7.2335    3.7164    0.0000 F   0  0
   -3.5774    5.2608    0.0000 F   0  0
    2.6401    0.8578    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
  2 16  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22314

> <plate>
PLATE 005

> <well>
B3

> <supplier_cmpd_name>
Fluensulfone

> <ctcr_id>
12935

> <supplier_cmpd_id>
T3202

> <smiles>
c1c(sc(n1)S(=O)(=O)CCC(=C(F)F)F)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Fluensulfone,318290-98-1,318290981,MCW-2,MCW2,UNII-I7V6200877,UNIII7V6200877,"5-chloro-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazole","5chloro2(3,4,4trifluorobut3enylsulfonyl)1,3thiazole","5-chl
oro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole","5chloro2(3,4,4trifluorobut3ene1sulfonyl)1,3thiazole","5-Chloro-2-((3,4,4-trifluoro-3-buten-1-yl)sulfonyl)thiazole","5Chloro2((3,4,4trifluoro3
buten1yl)sulfonyl)thiazole",Thiazo,T3202}

> <pdid>
PD056483

> <targets>
{Parasite}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{11534927}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   -0.9893   -3.8199    0.0000 C   0  0
    0.0379   -2.7268    0.0000 C   0  0
   -0.3956   -1.2908    0.0000 C   0  0
    1.4964   -3.0684    0.0000 C   0  0
    2.0925   -4.4448    0.0000 N   0  0
    3.5858   -4.3032    0.0000 N   0  0
    3.9126   -2.8392    0.0000 C   0  0
    5.2859   -2.2358    0.0000 C   0  0
    2.6417   -2.1061    0.0000 N   0  0
    1.8975   -0.8028    0.0000 C   0  0
    0.9488    0.0000    0.0000 C   0  0
   -0.8393    0.0000    0.0000 C   0  0
   -1.8063   -1.3319    0.0000 C   0  0
   -0.6568   -0.6386    0.0000 C   0  0
    0.0000    0.6568    0.0000 C   0  0
    1.6421    0.6933    0.0000 C   0  0
   -1.0947    1.4779    0.0000 N   0  0
   -1.8852    2.7402    0.0000 C   0  0
   -3.3851    2.6881    0.0000 C   0  0
   -4.1810    3.9605    0.0000 C   0  0
   -5.6809    3.9083    0.0000 N   0  0
   -6.4769    5.1807    0.0000 C   0  0
   -5.7729    6.5052    0.0000 O   0  0
   -7.9768    5.1286    0.0000 C   0  0
   -8.7742    6.3991    0.0000 C   0  0
  -10.2731    6.3439    0.0000 C   0  0
  -10.9749    5.0182    0.0000 C   0  0
  -11.7419    6.3072    0.0000 F   0  0
  -11.6452    3.6763    0.0000 F   0  0
  -10.1776    3.7476    0.0000 C   0  0
   -8.6786    3.8028    0.0000 C   0  0
   -3.4767    5.2857    0.0000 C   0  0
   -4.2700    6.5588    0.0000 C   0  0
   -3.5642    7.8824    0.0000 C   0  0
   -2.0650    7.9329    0.0000 C   0  0
   -1.2717    6.6599    0.0000 C   0  0
   -1.9775    5.3363    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 10  1  0
 15 17  1  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 24  1  0
 20 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22315

> <plate>
PLATE 005

> <well>
B4

> <supplier_cmpd_name>
Maraviroc

> <ctcr_id>
5215

> <supplier_cmpd_id>
T6016

> <smiles>
CC(C)c1nnc(C)n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCC(F)(F)CC4)c5ccccc5

> <pd_targets>
{CCR5,KCNH2,KCNE1,KCNQ1,SLC47A1}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel",Transporter,"Family A G protein-coupled receptor","Voltage-gated ion channel","Electrochemical transporter","Peptide receptor (family A GPCR)","Potassium channels","
SLC superfamily of solute carriers","Chemokine receptor","Voltage-gated potassium channel","SLC47 family of multidrug and toxin extrusion transporters","CC chemokine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels",Transporters,"G protein-coupled receptors","Voltage-gated ion channels","SLC superfamily of solute carriers","Chemokine receptors","Potassium channels","SLC47 family of multi
drug and toxin extrusion transporters","Voltage-gated potassium channels"}

> <pathway_reactome>
{Disease,"Muscle contraction","Transport of small molecules","Infectious disease","Cardiac conduction","SLC-mediated transmembrane transport","HIV Infection","Phase 3 - rapid repolarisation","Transpor
t of bile salts and organic acids","metal ions and amine compounds","HIV Life Cycle","Early Phase of HIV Life Cycle","Binding and entry of HIV virion"}

> <broad_targets>
{CCR5}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{"Celsentri (Maraviroc)",SCHEMBL12611449,HMS3604L21,HMS3655P07,HMS3746O03,NCGC00389624-01,NCGC0038962401,FT-0654501,FT0654501,L001245,T6016,S2003,Maraviroc}

> <pdid>
PD009368

> <targets>
{CCR}

> <classes>
{Microbiology}

> <pubchem_cids>
{22570509}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2502    0.0000 N   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    1.3167   -8.2533    0.0000 O   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5031   -5.2349    0.0000 C   0  0
    7.8052   -5.9796    0.0000 F   0  0
    6.4975   -3.7349    0.0000 F   0  0
    7.7992   -4.4798    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22316

> <plate>
PLATE 005

> <well>
B5

> <supplier_cmpd_name>
NS1643

> <ctcr_id>
11470

> <supplier_cmpd_id>
T3192

> <smiles>
c1c(ccc(c1NC(=O)Nc1c(O)ccc(c1)C(F)(F)F)O)C(F)(F)F

> <pd_targets>
{KCNMA1,RORC,KCNH2,KMT2A,MEN1,KCNH6,KCNH7}

> <pathway_gtopdb>
{"Ion channel","Transcription factor","Epigenetic regulator","Voltage-gated ion channel","Nuclear receptor",Reader,"Potassium channels","Nuclear hormone receptor subfamily 1",Bromodomain,"Calcium-acti
vated potassium channel","Nuclear hormone receptor subfamily 1 group F","Voltage-gated potassium channel","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{"Ion channels",Receptors,"Voltage-gated ion channels","Nuclear hormone receptors","Potassium channels","1F. Retinoic acid-related orphans","Calcium- and sodium-activated potassium channels","Voltage-
gated potassium channels"}

> <pathway_reactome>
{Hemostasis,"Gene expression (Transcription)","Muscle contraction","Neuronal System","Platelet homeostasis","RNA Polymerase II Transcription","Cardiac conduction","Potassium Channels","Nitric oxide st
imulates guanylate cyclase","Generic Transcription Pathway","Phase 3 - rapid repolarisation","Voltage gated Potassium channels","cGMP effects","Transcriptional regulation by RUNX3","RUNX3 Regulates Im
mune Response and Cell Migration"}

> <broad_targets>
{KCNH2,KCNH6,KCNMA1}

> <broad_moa>
{"voltage-gated potassium channel activator"}

> <synonyms>
{448895-37-2,448895372,NS1643,"1,3-Bis(2-hydroxy-5-(trifluoromethyl)phenyl)urea","1,3Bis(2hydroxy5(trifluoromethyl)phenyl)urea",NS-1643,"NS 1643",UNII-0I579CNG0I,UNII0I579CNG0I,"1,3-bis(2-hydroxy-5-(t
rifluoromethyl)phenyl)urea","1,3bis(2hydroxy5(trifluoromethyl)phenyl)urea",0I579CNG0I,"N,N'-Bis(2-hydroxy-5-(trifluoromethyl)phenyl)urea","N,N'Bis(2hydroxy5(trifluoromethyl)phenyl)urea",MFCD08705418,1
,3-Bis(2-hydrox,3Bis(2hydrox,T3192}

> <pdid>
PD038637

> <targets>
{hERG}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{10177784}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 N   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 N   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 F   0  0
   -5.2008    2.9882    0.0000 N   0  0
   -6.5021    3.7360    0.0000 C   0  0
   -7.8012    2.9860    0.0000 C   0  0
   -9.1002    3.7360    0.0000 C   0  0
   -9.1002    5.2360    0.0000 C   0  0
   -7.8012    5.9860    0.0000 C   0  0
   -6.5021    5.2360    0.0000 C   0  0
  -10.3993    2.9860    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 19 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22317

> <plate>
PLATE 005

> <well>
B6

> <supplier_cmpd_name>
(E)-Elafibranor

> <ctcr_id>
12818

> <supplier_cmpd_id>
T3185

> <smiles>
c1cc(cc(c1)O)Nc1nc(ncc1F)Nc1cc(ccc1)O

> <pd_targets>
{SYK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Syk family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Syk family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","FCGR3A-mediated IL10 synthesis"}

> <broad_targets>
{SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{E)ELAFIBRANO,R112,575474-82-7,575474827,R-112,"R 112 (pharMaceutical)",CHEMBL515271,"3,3'-((5-Fluoropyrimidine-2,4-diyl)bis(azanediyl))diphenol","3,3'((5Fluoropyrimidine2,4diyl)bis(azanediyl))dipheno
l",3-((5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl)amino)phenol,3((5fluoro2(3hydroxyanilino)pyrimidin4yl)amino)phenol,3-((5-fluoro-4-((3-hydroxyphenyl)amino)pyrimidin-2-yl)am,3((5fluoro4((3hydroxyphen
yl)amino)pyrimidin2yl)am,T3185,(E)-Elafibranor}

> <pdid>
PD056471

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{9904854}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3115   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    3.8805   -1.4410    0.0000 O   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.9048   -5.7699    0.0000 C   0  0
    2.7505   -7.0088    0.0000 C   0  0
    4.2462   -6.8959    0.0000 C   0  0
    4.8963   -5.5442    0.0000 C   0  0
    4.0507   -4.3052    0.0000 C   0  0
    5.0918   -8.1349    0.0000 F   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.1882    2.6401    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4978    0.7562    0.0000 C   0  0
    6.5012   -0.7438    0.0000 F   0  0
    7.7954    1.5087    0.0000 F   0  0
    7.7984    0.0089    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20  4  1  0
 20 21  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22318

> <plate>
PLATE 005

> <well>
B7

> <supplier_cmpd_name>
CTLA-4 inhibitor

> <ctcr_id>
13185

> <supplier_cmpd_id>
T3189

> <smiles>
c12c(nc3c(c1[nH]n(c2=O)c1ccc(cc1)F)cnn3C)c1cc(ccc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"TLA4 INHIBITO",635324-72-0,635324720,"CTLA-4 inhibitor","CTLA4 inhibitor","Ctla-4 - inhibitor","Ctla4  inhibitor",CTLA-4-inhibitor,CTLA4inhibitor,"B7/CD28 interaction inhibitor 1",VC-24720,VC24720,"
CTLA-4 inhibitor 1","CTLA4 inhibitor 1",EX-A913,EXA913,BCP16856,MFCD28127008,ZINC13839871,AKOS027439956,AK499429,BS-17357,BS17357,HY-102090,HY102090,CS-0022985,CS0022985,FT-0696,FT0696,T3189}

> <pdid>
PD056477

> <targets>
{CTLA-4}

> <classes>
{Others}

> <pubchem_cids>
{101136468}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 30  0  0  0  0            999 V2000
    7.7996   -1.4883    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8964    0.7545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7432    0.0000 F   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   11.6003    2.2464    0.0000 O   0  0
   11.6003    0.7464    0.0000 C   0  0
   10.3010   -0.0032    0.0000 O   0  0
   12.9003   -0.0036    0.0000 C   0  0
   14.2003    0.7464    0.0000 C   0  0
   15.5003   -0.0036    0.0000 C   0  0
   15.5003   -1.5036    0.0000 O   0  0
   16.7995    0.7460    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 13  1  0
 10 20  1  0
 20 21  2  0
 21  7  1  0
 21 22  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22319

> <plate>
PLATE 005

> <well>
B8

> <supplier_cmpd_name>
Flupirtine maleate

> <ctcr_id>
7105

> <supplier_cmpd_id>
T6504

> <smiles>
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)\C=C\C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"D 9998",MLS006010189,SCHEMBL124708,SCHEMBL505668,HMS3884I11,s1334,AKOS015896217,CCG-268888,CCG268888,AS-11736,AS11736,SMR003875136,D9998,SW219388-1,SW2193881,S1334,"Flupirtine maleate"}

> <pdid>

> <targets>
{Antimetabolites}

> <classes>
{}

> <pubchem_cids>
{6536833}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 N   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5040    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 O   0  0
    0.0000    3.0000    0.0000 N   0  0
    1.2990    3.7500    0.0000 C   0  0
   -3.8978    3.7504    0.0000 C   0  0
   -3.8955    5.2504    0.0000 C   0  0
   -5.1934    6.0025    0.0000 C   0  0
   -6.4936    5.2545    0.0000 C   0  0
   -6.4960    3.7545    0.0000 C   0  0
   -5.1981    3.0025    0.0000 C   0  0
   -5.2005    1.5025    0.0000 C   0  0
   -5.1941    7.5033    0.0000 N   0  0
   -6.4937    8.2539    0.0000 C   0  0
   -7.7926    7.5037    0.0000 O   0  0
   -6.4944    9.7547    0.0000 C   0  0
   -7.7923   10.5069    0.0000 C   0  0
   -7.7900   12.0069    0.0000 C   0  0
   -6.4898   12.7548    0.0000 C   0  0
   -5.1919   12.0028    0.0000 C   0  0
   -5.1942   10.5028    0.0000 C   0  0
   -3.8910   12.7512    0.0000 C   0  0
   -3.8877   14.2512    0.0000 F   0  0
   -2.5933   11.9988    0.0000 F   0  0
   -2.5904   13.4986    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 11  1  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22320

> <plate>
PLATE 005

> <well>
B9

> <supplier_cmpd_name>
GNF-7

> <ctcr_id>
11993

> <supplier_cmpd_id>
T3196

> <smiles>
c1cc(cnc1C)Nc1nc2c(cn1)CN(C(=O)N2C)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F

> <pd_targets>
{ABL1,BCR,TNK2,MAP4K2,BMX}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Atypical protein kinase group","TK protein kinase group","STE protein kinase group","Atypical protein kinase BCR family","Tyrosine protein kinase Ack family","STE prot
ein kinase STE20 family","Tyrosine protein kinase Abl family","Tyrosine protein kinase Tec family","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE20 family","Non-recept
or tyrosine kinases (nRTKs)","KHS subfamily","Ack family","Abl family","Tec family"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Leishmania infection","Phospholipid metabolism","Parasite infection","PI Metabolism","Leishmania phagocytosis","Synthesis of PIPs at th
e plasma membrane","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{GCK,TNK2}

> <broad_moa>
{"glucokinase inhibitor","protein kinase inhibitor"}

> <synonyms>
{NF,GNF-7,GNF7,839706-07-9,839706079,"GNF 7",CHEMBL1214141,"CID 11478363",SCHEMBL3135042,EX-A826,EXA826,BCP17217,BDBM50323777,MFCD18251569,s8140,ZINC58541155,AKOS025291029,CCG-269989,CCG269989,CS-5551
,CS5551,PB34926,NCGC00476210-01,NCGC0047621001,AC-32985,AC32985,HY-10943,HY10943,DS-017358,DS017358,Q-4515,Q4515,T3196}

> <pdid>
PD038142

> <targets>
{Bcr-Abl,M351T,c-Abl,E255V,G250E,T315I}

> <classes>
{Angiogenesis,Neuroscience,"Cytoskeletal Signaling"}

> <pubchem_cids>
{11478363}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 Cl  0  0
   -7.7884   -1.5181    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 C   0  0
   -1.6226   -6.5037    0.0000 C   0  0
   -3.1149   -6.3519    0.0000 O   0  0
   -1.0080   -7.8729    0.0000 N   0  0
   -1.8857   -9.0903    0.0000 C   0  0  2  0  0  0
   -3.3785   -8.9354    0.0000 C   0  0
   -3.9912   -7.5662    0.0000 O   0  0
   -1.2711  -10.4596    0.0000 C   0  0
   -2.1465  -11.6776    0.0000 C   0  0
   -1.5295  -13.0448    0.0000 C   0  0
   -0.0369  -13.1940    0.0000 C   0  0
    0.8386  -11.9761    0.0000 C   0  0
    0.2215  -10.6089    0.0000 C   0  0
    2.3311  -12.1253    0.0000 Cl  0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 10 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 30 32  1  0
 19 33  1  0
 33 34  1  0
 34 17  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22321

> <plate>
PLATE 005

> <well>
B10

> <supplier_cmpd_name>
VX-11e

> <ctcr_id>
11476

> <supplier_cmpd_id>
T3166

> <smiles>
Cc1cnc(Nc2ccc(cc2Cl)F)nc1c1cc(C(=O)N[C@H](CO)c2cccc(c2)Cl)[nH]c1

> <pd_targets>
{CDK2,AURKA,MAPK1,FLT3,MAP3K7,MAPK10,ROCK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","Other protein kinase group","TK protein kinase group","TKL protein kinase group","AGC protein kinase group","CMGC protein kinase CDK family
","Other protein kinase AUR family","CMGC protein kinase MAPK family","Tyrosine protein kinase PDGFR family","TKL protein kinase MLK family","AGC protein kinase DMPK family","CMGC protein kinase CDC2 
subfamily","CMGC protein kinase ERK1","TKL protein kinase TAK1 subfamily","CMGC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","AGC: Containing PKA",PKG,"PKC families","Cyclin-dependent kinase (CD
K) family","Other protein kinases","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","TKL: Tyrosine kinase-like","DMPK family","CDK1 subfamily","Aurora kinase (Aur) family","ERK 
subfamily","Receptor tyrosine kinases (RTKs)","Mixed Lineage Kinase (MLK) family","JNK subfamily","Rho kinase","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","TAK1 subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System","Signal Transduction","Developmental Biology","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nerv
ous system development","Generic Transcription Pathway","Toll-like Receptor Cascades","Signaling by Insulin receptor","Axon guidance","Transcriptional Regulation by TP53","Toll Like Receptor 5 (TLR5) 
Cascade","Insulin receptor signalling cascade","Toll Like Receptor 4 (TLR4) Cascade","Semaphorin interactions","Regulation of TP53 Activity","MyD88 cascade initiated on plasma membrane","IRS-mediated 
signalling","MyD88-independent TLR4 cascade","Sema4D in semaphorin signaling","Regulation of TP53 Expression and Degradation","Regulation of TP53 Activity through Phosphorylation","MAP kinase activati
on","PI3K Cascade","TRIF(TICAM1)-mediated TLR4 signaling","Sema4D induced cell migration and growth-cone collapse","Regulation of TP53 Degradation","MAPK targets/ Nuclear events mediated by MAP kinase
s","TRAF6-mediated induction of TAK1 complex within TLR4 complex","ERK/MAPK targets","Activation of the AP-1 family of transcription factors","ERKs are inactivated"}

> <broad_targets>
{MAPK1}

> <broad_moa>
{"MAP kinase inhibitor"}

> <synonyms>
{X11,VX-11e,VX11e,896720-20-0,896720200,VTX-11e,VTX11e,"VX 11e",NCGC00242487,Vertex-11e,Vertex11e,"TCS ERK 11e","pyrimidylpyrrole, 11e",C24H20Cl2FN5O2,CHEMBL583042,GTPL9375,SCHEMBL15859235,"VX-11e(TCS
 ERK 11e)","VX11e(TCS ERK 11e)",BDBM35657,CHEBI:95049,AOB6429,DTXSID00469774,EX-A1570,EXA1570,4157AH,s7709,ZINC3588,T3166}

> <pdid>
PD012648

> <targets>
{ERK,"Aurora A",CDK2,ERK2,FLT3,GSK-3}

> <classes>
{"Cell Cycle/Checkpoint","PI3K/Akt/mTOR signaling",Angiogenesis,MAPK,Chromatin/Epigenetic,"Stem Cells","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{11634725}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
   -1.2947    3.7531    0.0000 O   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -2.5969   -6.0029    0.0000 C   0  0
   -2.5945   -7.5029    0.0000 C   0  0
   -1.2942   -8.2509    0.0000 N   0  0
    0.0036   -7.4988    0.0000 C   0  0
    0.0012   -5.9988    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22322

> <plate>
PLATE 005

> <well>
B11

> <supplier_cmpd_name>
Enoxacin

> <ctcr_id>
1664

> <supplier_cmpd_id>
T0717L

> <smiles>
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3

> <pd_targets>
{GYRA,GYRB,LMNA,ATP6V1B2,PARC,TOPB,TOP2A}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Transporter,Isomerase,"Primary active transporter","F-type and V-type ATPases","V-type ATPase"}

> <pathway_chembl>
{Transporters,Enzymes,"F-type and V-type ATPases","DNA topoisomerases","V-type ATPase"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Mitotic,"Signaling by Receptor Tyrosine Kinases","M Phase","Signaling by Insulin receptor","Mitotic G1 phase and G1/S transition","Mitotic Metaphase and Anaphase","
Insulin receptor recycling","G0 and Early G1","Mitotic Anaphase","Transcription of E2F targets under negative control by DREAM complex","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelo
pe (NE) Reformation"}

> <broad_targets>
{TOP2A}

> <broad_moa>
{"topoisomerase inhibitor"}

> <synonyms>
{74011-58-8,74011588,Penetrex,Enoxacine,Comprecin,AT-2266,AT2266,Bactidan,Enoxacino,Enoxacinum,Flumark,Enoxor,Almitil,CI-919,CI919,enofloxacin,"CI 919","Enoxacin (Penetrex)","PD 107779",PD-107779,PD10
7779,1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,1ethyl6fluoro4oxo7piperazin1yl1,8-naphthyridine-3-car,8naphthyridine3car,T0717L,T0717,1503215,Prestw-1401,Enoxacin,"Enoxacin Sesquihydrate",ENOXACIN}

> <pdid>
PD001045

> <targets>
{}

> <classes>
{antibacterial}

> <pubchem_cids>
{28230148,3229}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 51 56  0  0  1  0            999 V2000
   -5.9879   -3.3611    0.0000 C   0  0
   -4.4879   -3.3580    0.0000 C   0  0
   -3.7356   -4.6557    0.0000 C   0  0
   -5.2354   -4.6584    0.0000 C   0  0
   -3.7394   -2.0571    0.0000 O   0  0
   -2.2386   -2.0540    0.0000 C   0  0
   -1.4863   -3.3517    0.0000 O   0  0
   -1.4900   -0.7531    0.0000 N   0  0
    0.0000   -0.7500    0.0000 C   0  0  1  0  0  0
    1.3000   -2.2500    0.0000 C   0  0
    2.6000   -1.5000    0.0000 C   0  0
    3.9000   -2.2500    0.0000 C   0  0
    5.2000   -1.5000    0.0000 C   0  0
    6.5000   -2.2500    0.0000 C   0  0
    7.8000   -1.5000    0.0000 C   0  0
    7.8000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0  2  0  0  0
    7.8082    1.6027    0.0000 C   0  0
    6.5000    2.2500    0.0000 C   0  0  1  0  0  0
    5.2000    3.0000    0.0000 N   0  0
    3.9000    2.2500    0.0000 C   0  0
    3.9000    0.7500    0.0000 O   0  0
    2.6000    3.0000    0.0000 C   0  0  2  0  0  0
    2.2887    4.4664    0.0000 C   0  0
    0.7969    4.6237    0.0000 C   0  0  2  0  0  0
    0.1864    3.2535    0.0000 C   0  0
    1.3000    2.2500    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.7054    0.2257    0.0000 O   0  0
    0.0509    5.9230    0.0000 O   0  0
    0.8036    7.2214    0.0000 C   0  0
    2.3036    7.2183    0.0000 O   0  0
    0.0563    8.5229    0.0000 N   0  0
    0.6778    9.8741    0.0000 C   0  0
   -0.4362   10.8775    0.0000 C   0  0
   -0.4356   12.3775    0.0000 C   0  0
   -1.7344   13.1279    0.0000 C   0  0
   -3.0337   12.3783    0.0000 C   0  0
   -3.0342   10.8783    0.0000 C   0  0
   -4.3335   10.1288    0.0000 F   0  0
   -1.7354   10.1279    0.0000 C   0  0
   -1.4245    8.6613    0.0000 C   0  0
    7.5103    1.1266    0.0000 C   0  0
    7.0541   -0.3024    0.0000 O   0  0
    8.9769    1.4456    0.0000 N   0  0
    9.9871    0.3357    0.0000 S   0  0
    8.5216    0.0162    0.0000 O   0  0
    9.5309   -1.0932    0.0000 O   0  0
   11.4537    0.6548    0.0000 C   0  0
   12.7930    0.1786    0.0000 C   0  0
   12.4742    1.6443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 17  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 27 28  1  0
 28  9  1  0
 28 29  2  0
 25 30  1  6
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 35  1  0
 41 42  1  0
 42 33  1  0
 19 43  1  1
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 49  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22323

> <plate>
PLATE 005

> <well>
C2

> <supplier_cmpd_name>
Danoprevir

> <ctcr_id>
7454

> <supplier_cmpd_id>
T6025

> <smiles>
CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4Cc5cccc(F)c5C4)C(=O)N[S](=O)(=O)C6CC6

> <pd_targets>
{NS3,NS4A}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,Protease,"Serine protease","Serine protease PA clan","Serine protease S29 family","Serine protease S29 regulatory subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"HCV inhibitor"}

> <synonyms>
{DANOPREVIR,ITMN-191,ITMN191,850876-88-9,850876889,"Danoprevir (ITMN-191)","Danoprevir (ITMN191)",RO5190591,"Danoprevir (RG7227)",UNII-911Z9PCQ5F,UNII911Z9PCQ5F,"ITMN 191",911Z9PCQ5F,"R 7227",RG7227,R
05190591,"RG 7227",RO-5190591,R-05190591,"Intermune ITMN-191","Intermune ITMN191","ITMN B","Danoprevir (USAN:INN)",R7,T6025,S1183,Danoprevir}

> <pdid>
PD011100

> <targets>
{"HCV Protease",Proteasome}

> <classes>
{}

> <pubchem_cids>
{11285588}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 37  0  0  0  0            999 V2000
   13.8990    3.3937    0.0000 H   0  3
   11.3990    3.3937    0.0000 H   0  3
    8.8990    3.3937    0.0000 Cl  0  5
    6.3990    3.3937    0.0000 Cl  0  5
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8916    3.7585    0.0000 C   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -2.5847    6.0040    0.0000 N   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -2.5775    7.5047    0.0000 C   0  0
   -1.2740    8.2485    0.0000 C   0  0
    0.0228    7.4945    0.0000 C   0  0
    1.3242    8.2405    0.0000 C   0  0
    1.3288    9.7405    0.0000 C   0  0
    2.6301   10.4865    0.0000 F   0  0
    0.0321   10.4945    0.0000 C   0  0
   -1.2693    9.7485    0.0000 C   0  0
   -3.8739    8.2610    0.0000 C   0  0
   -5.1779    7.5195    0.0000 C   0  0
   -6.4720    8.2780    0.0000 C   0  0
   -6.4622    9.7779    0.0000 C   0  0
   -7.7563   10.5364    0.0000 F   0  0
   -5.1583   10.5194    0.0000 C   0  0
   -3.8642    9.7610    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0031    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3032   -3.7490    0.0000 C   0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 26  1  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36  7  1  0
 36 37  1  0
 37 38  1  0
M  CHG  4   1   1   2   1   3  -1   4  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22324

> <plate>
PLATE 005

> <well>
C3

> <supplier_cmpd_name>
Lomerizine hydrochloride

> <ctcr_id>
5751

> <supplier_cmpd_id>
T6571

> <smiles>
[H+].[H+].[Cl-].[Cl-].COc1ccc(CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)c(OC)c1OC

> <pd_targets>
{FFP,HTT,LMNA,RCE1,CACNA1B,CACNA2D1,CACNB1,ABCB1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Other nuclear protein","Ion channel",Transporter,Transferase,"Voltage-gated ion channel","Primary active transporter","Voltage-gated calcium channel","ATP-binding casse
tte","ABCB subfamily"}

> <pathway_chembl>
{"Ion channels",Transporters,"Voltage-gated ion channels","ATP-binding cassette transporter family","Voltage-gated calcium channels","ABCB subfamily"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","Neuronal System",Metabolism,"RNA Polymerase II Transcription",Mitotic,"Transmission across Chemical Synapses","Abacavir transport and metabolism","Gene
ric Transcription Pathway","M Phase","Presynaptic depolarization and calcium channel opening","Abacavir transmembrane transport","Transcriptional Regulation by MECP2","Mitotic Metaphase and Anaphase",
"Regulation of MECP2 expression and activity","Mitotic Anaphase","Nuclear Envelope (NE) Reassembly","Initiation of Nuclear Envelope (NE) Reformation"}

> <broad_targets>
{CACNA1B,SCN5A}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{"Lomerizine hydrochloride",101477-54-7,101477547,"Lomerizine dihydrochloride","Lomerizine HCl",KB-2796,KB2796,"LOMERIZINE 2HCL",UNII-3W473D5LIY,UNII3W473D5LIY,3W473D5LIY,MFCD01703867,Terranas,DSSTox_
CID_26427,DSSToxCID26427,DSSTox-CID-26427,"DSSTox CID 26427",DSSTox_RID_81605,DSSToxRID81605,DSSTox-RID-81605,"DSSTox RID 81605",DSSTox_GSID_46427,DSSToxGSID46427,DSSTox-GSID-46427,"DSSTox GSID 46427"
,"KB 2796",CAS-101477-54-7,CAS101477547,S4084}

> <pdid>
PD013067

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{67108292,122125}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 43  0  0  0  0            999 V2000
    5.1996   -1.4928    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 N   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 O   0  0
   -3.9230   -9.7451    0.0000 C   0  0
   -5.2264  -10.4892    0.0000 C   0  0
   -5.2368  -11.9892    0.0000 C   0  0
   -6.5410  -12.7302    0.0000 C   0  0
   -7.8349  -11.9712    0.0000 C   0  0
   -9.1390  -12.7122    0.0000 F   0  0
   -7.8245  -10.4712    0.0000 C   0  0
   -6.5203   -9.7302    0.0000 C   0  0
    9.0003   -4.1236    0.0000 O   0  0
    9.0003   -5.6236    0.0000 C   0  0
    7.7010   -6.3731    0.0000 O   0  0
   10.3003   -6.3736    0.0000 C   0  0
   11.6003   -5.6236    0.0000 C   0  0
   12.8989   -6.3744    0.0000 O   0  0
   11.6017   -4.1227    0.0000 C   0  0
   12.9017   -3.3727    0.0000 C   0  0
   14.2003   -4.1236    0.0000 O   0  0
   12.9031   -1.8727    0.0000 O   0  0
   11.6015   -7.1535    0.0000 C   0  0
   10.3028   -7.9041    0.0000 O   0  0
   12.9007   -7.9033    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  4  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 34 40  1  0
 40 41  1  0
 40 42  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22325

> <plate>
PLATE 005

> <well>
C4

> <supplier_cmpd_name>
Mosapride Citrate

> <ctcr_id>
1324

> <supplier_cmpd_id>
T6597

> <smiles>
CCOc1cc(N)c(Cl)cc1C(=O)NCC2CN(CCO2)Cc3ccc(F)cc3.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Mosapride citrate",112885-42-4,112885424,AS-4370,AS4370,Gasmotin,"Mosapride (citrate)",TAK-370,TAK370,Gasmot,DSSTox_CID_26207,DSSToxCID26207,DSSTox-CID-26207,"DSSTox CID 26207",DSSTox_RID_81436,DSST
oxRID81436,DSSTox-RID-81436,"DSSTox RID 81436",DSSTox_GSID_46207,DSSToxGSID46207,DSSTox-GSID-46207,"DSSTox GSID 46207",CAS-112885-42-4,CAS112885424,C21H25ClFN3O3.C6H8O7,MLS006011997,C27H33ClFN3O10,SCH
EMBL258620,CHEMBL17331,T6597,S1385,SAM001246713,"Mosapride Citrate",CPD000469200}

> <pdid>

> <targets>
{"5-HT Receptor"}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{119583}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 39  0  0  1  0            999 V2000
    5.7014   -3.0617    0.0000 C   0  0
    5.2600   -4.4953    0.0000 C   0  0
    6.2812   -5.5941    0.0000 O   0  0
    3.7969   -4.8296    0.0000 O   0  0
    2.7751   -3.7302    0.0000 C   0  0
    1.3120   -4.0645    0.0000 C   0  0
    0.8706   -5.4981    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
   -0.3666   -4.3062    0.0000 O   0  0
    0.7315   -5.3280    0.0000 C   0  0
   -0.6573   -5.8949    0.0000 C   0  0
    1.9437   -6.2115    0.0000 C   0  0
    2.0426   -4.5993    0.0000 O   0  0
    1.7758   -3.1329    0.0000 C   0  0  2  0  0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0  2  0  0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -1.2991    2.2500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0000    0.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -1.2212   -2.3711    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 13  1  1
 14  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 21  1  0
 27 28  1  6
 27 29  1  0
 29 17  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34  8  1  0
 34 16  1  0
 34 35  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22326

> <plate>
PLATE 005

> <well>
C5

> <supplier_cmpd_name>
Fluocinonide

> <ctcr_id>
3591

> <supplier_cmpd_id>
T6502

> <smiles>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]23C

> <pd_targets>
{HIF1A,NR3C1,PGR,SMO}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Nuclear receptor","Frizzled family G protein-coupled receptor","Nuclear hormone receptor subfamily 3","Smoothened receptor (frizzled family GPCR)","Nuclear
 hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","G protein-coupled receptors","Steroid hormone receptors","Class Frizzled GPCRs","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Gene expression (Transcription)","Organelle biogenesis and maintenance","Cellular responses to stress","RNA Polymerase II Transcription","Cilium Assembly","C
ellular response to hypoxia","Generic Transcription Pathway","Cargo trafficking to the periciliary membrane","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","FOXO-mediated t
ranscription","BBSome-mediated cargo-targeting to cilium","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes"}

> <broad_targets>
{NR3C1,SERPINA6,SMO}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_001092,Spectrum001092,Spectrum-001092,"Spectrum 001092",Spectrum2_001035,Spectrum2001035,Spectrum2-001035,"Spectrum2 001035",Spectrum3_000432,Spectrum3000432,Spectrum3-000432,"Spectrum3 0004
32",Spectrum4_000555,Spectrum4000555,Spectrum4-000555,"Spectrum4 000555",Spectrum5_000714,Spectrum5000714,Spectrum5-000714,"Spectrum5 000714",BSPBio_002044,BSPBio002044,BSPBio-002044,"BSPBio 002044",K
BioGR_001249,KBioGR001249,KBioGR-001249,"KBioGR 001249",KBioSS_001572,KBioSS001572,KBioSS-001572,"KBioSS 001572",SPECTRUM1500303,SPBio_001249,SPBio001249,SPBio-001249,"SPBio 001249",CHEMBL3039305,SCHE
MBL13072509,KBio2_001572,KBio2001572,KBio2-001572,"KBio2 001572",KBio2_004140,KBio2004140,KBio2-004140,"KBio2 004140",KBio2_006708,KBio2006708,KBio2-006708,"KBio2 006708",KBio3_001264,KBio3001264,KBio
3-001264,"KBio3 001264",HMS19,1500303,FLUOCINONIDE}

> <pdid>
PD003197

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{6710662}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 38  0  0  0  0            999 V2000
    7.7927   -4.5047    0.0000 C   0  0
    6.4933   -3.7553    0.0000 C   0  0
    6.4943   -5.2553    0.0000 C   0  0
    7.7921   -3.0049    0.0000 F   0  0
    5.1929   -3.0062    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 S   0  0
   -7.7978    2.9922    0.0000 C   0  0
   -6.5036    5.2446    0.0000 O   0  0
   -7.8008    4.4919    0.0000 O   0  0
    3.8999   -0.7576    0.0000 C   0  0
    5.1965   -1.5117    0.0000 F   0  0
    5.2014   -0.0119    0.0000 F   0  0
    3.9051    0.7424    0.0000 F   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.5507   -8.7432    0.0000 C   0  0
    3.8027   -7.4429    0.0000 C   0  0
    6.4861   -8.2646    0.0000 C   0  0
    7.7838   -9.0169    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  8 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
 32 35  1  0
 35 36  3  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22327

> <plate>
PLATE 005

> <well>
C6

> <supplier_cmpd_name>
Odanacatib

> <ctcr_id>
6901

> <supplier_cmpd_id>
T6035

> <smiles>
CC(C)(F)CC(NC(c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C#N

> <pd_targets>
{CTSK,CTSS,CTSV,CTSL,CTSZ,CTSB,CTSF}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C1: Papain"}

> <pathway_reactome>
{"Gene expression (Transcription)","Immune System",Disease,"Metabolism of proteins","RNA Polymerase II Transcription","Adaptive Immune System","Infectious disease","Post-translational protein modifica
tion","Innate Immune System","Generic Transcription Pathway","Class I MHC mediated antigen processing & presentation","SARS-CoV Infections","Asparagine N-linked glycosylation","Toll-like Receptor Casc
ades","MHC class II antigen presentation","Transcriptional regulation by RUNX1","Antigen processing-Cross presentation","SARS-CoV-1 Infection","Transport to the Golgi and subsequent modification","Tra
fficking and processing of endosomal TLR","RUNX1 regulates transcription of genes involved in differentiation of keratinocytes","Endosomal/Vacuolar pathway","Attachment and Entry","ER to Golgi Anterog
rade Transport","Cargo concentration in the ER"}

> <broad_targets>
{CTSK}

> <broad_moa>
{"cathepsin inhibitor"}

> <synonyms>
{"DANACATIB (MK0822",SCHEMBL18540595,HMS3654O04,HMS3747O13,NCGC00387856-01,NCGC0038785601,AK322092,DB-072775,DB072775,FT-0771899,FT0771899,T6035,S1115,Odanacatib,"Odanacatib (MK-0822)"}

> <pdid>
PD011129

> <targets>
{"Cathepsin K"}

> <classes>
{Others}

> <pubchem_cids>
{57459022}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.0956    4.0166    0.0000 C   0  0
    0.4767    5.3830    0.0000 C   0  0
   -1.0140    5.2166    0.0000 C   0  0  2  0  0  0
   -1.9861    4.9820    0.0000 O   0  0
   -0.5491    6.6300    0.0000 C   0  0
    0.9239    6.9135    0.0000 C   0  0
   -1.5307    7.7642    0.0000 O   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
   -2.1132    4.3307    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0  2  0  0  0
   -3.8971    0.7500    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.1651    0.2500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -1.2990   -1.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2990   -5.2500    0.0000 O   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13  5  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18  4  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27  2  1  0
 27 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22328

> <plate>
PLATE 005

> <well>
C7

> <supplier_cmpd_name>
Fluoromethalone

> <ctcr_id>
3736

> <supplier_cmpd_id>
T3316

> <smiles>
C[C@H]1CC2C3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)C4(C)C=CC(=O)C=C14

> <pd_targets>
{RORC,GAA,PGR,HIF1A,NR1I2,AR,NR3C1,HTT}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Unclassified protein","Nuclear receptor",Hydrolase,"Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1 g
roup F","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone receptor subfamily 3 grou
p C member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","3.2.1.- Glycosidases","1F. Retinoic acid-related orphans","1I. Vitamin D receptor-like receptors","Steroid hormone receptors","3C. 3-Ketosteroid recepto
rs"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Cellular responses to external stimuli","Metabolism of proteins","RNA Polymerase II Transcription","Diseases of metabolism","Cellular responses to stress","
Post-translational protein modification","Generic Transcription Pathway","Diseases of carbohydrate metabolism","Cellular response to hypoxia",SUMOylation,"Transcriptional regulation by RUNX3","Glycoge
n storage diseases","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","FOXO-mediated transcri
ption","Transcriptional Regulation by MECP2","RUNX3 Regulates Immune Response and Cell Migration","Glycogen storage disease type II (GAA)","SUMOylation of intracellular receptors","RUNX2 regulates bon
e development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Regulation of MECP2 expression and activity","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{NR3C1}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{Spectrum_001832,Spectrum001832,Spectrum-001832,"Spectrum 001832",Spectrum2_001266,Spectrum2001266,Spectrum2-001266,"Spectrum2 001266",Spectrum3_000433,Spectrum3000433,Spectrum3-000433,"Spectrum3 0004
33",Spectrum4_000556,Spectrum4000556,Spectrum4-000556,"Spectrum4 000556",Spectrum5_000716,Spectrum5000716,Spectrum5-000716,"Spectrum5 000716",BSPBio_002046,BSPBio002046,BSPBio-002046,"BSPBio 002046",K
BioGR_001251,KBioGR001251,KBioGR-001251,"KBioGR 001251",KBioSS_002337,KBioSS002337,KBioSS-002337,"KBioSS 002337",DivK1c_000019,DivK1c000019,DivK1c-000019,"DivK1c 000019",SPECTRUM1500304,SPBio_001232,S
PBio001232,SPBio-001232,"SPBio 001232",CHEMBL3039448,HMS500A21,KBio1_000019,KBio1000019,KBio1-000019,"KBio1 000019",KBio2_002334,KBio2002334,KBio2-002334,"KBio2 002334",KBio2_004902,KBio2004902,KBio2-
004902,"KBio2 004902",KBio2_0,KBio20,KBio2-0,"KBio2 0",T3316,1500304,Fluoromethalone,FLUOROMETHOLONE}

> <pdid>
PD002328

> <targets>
{}

> <classes>
{glucocorticoid,antiinflammatory}

> <pubchem_cids>
{5702058}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    7.7884    1.5181    0.0000 F   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7433    0.0000 C   0  0
   -7.7980   -2.9910    0.0000 C   0  0
   -9.0993   -3.7387    0.0000 N   0  0
  -10.3984   -2.9888    0.0000 C   0  0
  -11.6975   -3.7388    0.0000 C   0  0
  -11.6975   -5.2388    0.0000 O   0  0
  -10.3985   -5.9888    0.0000 C   0  0
   -9.0994   -5.2388    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    1.3026   -5.2471    0.0000 O   0  0
    0.0080   -7.5002    0.0000 C   0  0
    1.3081   -8.2484    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 24 30  1  0
 30 31  2  0
 31  7  1  0
 31 11  1  0
  5 32  1  0
 32 33  2  0
 33  2  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22329

> <plate>
PLATE 005

> <well>
C8

> <supplier_cmpd_name>
Canertinib dihydrochloride

> <ctcr_id>
896

> <supplier_cmpd_id>
T2501

> <smiles>
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

> <pd_targets>
{KIT,RIOK1,TXK,MKNK1,TEC,TGFBR1,TGFBR2,ABL1,SIK2,BLK,EGFR,LYN,MAP3K20,ABL2,EPHA4,EPHA8,SRMS,YES1,ERBB4,EPHA1,MAP3K4,MAP2K1,FLT1,BMP2K,MAP4K5,BMX,SRC,BTK,LCK,RIPK2,GAK,ITK,FLT3,CTSC,ERBB2,HCK,MINK1,PDG
FRB,SLK,MAPK4,IRAK3,EPHB1,MAPK9,EPHA3,AURKB,AURKC,STK36,FGR,PTK6,JAK3,MAP3K19,LRRK2,AXL,FRK,MKNK2,MAP3K3,STK17B,EPHB6,STK35,CSNK1D,TYRO3,COQ8B,TESK1,CIT,TNNI3K,EPHA5,MAPK6,COQ8A,ERBB3,DYRK2,MAP4K2,ACV
R1,MAPK14,RET,RPS6KA1,MAP3K2,LTK,FYN,EPHB2,MAPK10,STK10,EPHA6,DDR1,EPHA7,MET,PDGFRA,TIE1,ALK,TUBA1A,DYRK1A,MAP2K5,EPHB4,IRAK4,CSNK1E,CSK,MAP2K2,ULK3,HUNK,BMPR1B,HIPK4,IRAK1,MAP3K7,DMPK,STK17A,TNIK,MAP
2K7,SIK3}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Structural protein",Kinase,Protease,"Protein Kinase","Cysteine protease","TK protein kinase group","Atypical protein kinase group","CAMK protein kinase group","TKL prot
ein kinase group","STE protein kinase group","Other protein kinase group","Cysteine protease CA clan","CMGC protein kinase group","CK1 protein kinase group","AGC protein kinase group","Tyrosine protei
n kinase PDGFR family","Atypical protein kinase RIO family","Tyrosine protein kinase Tec family","CAMK protein kinase MAPKAPK family","TKL protein kinase STKR family","Tyrosine protein kinase Abl fami
ly","CAMK protein kinase CAMK1 family","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","TKL protein kinase MLK family","Tyrosine protein kinase Eph family","STE protein kina
se STE11 family","STE protein kinase STE7 family","Tyrosine protein kinase VEGFR family","Other protein kinase NAK family","STE protein kinase STE20 family","TKL protein kinase RIPK family","Cysteine 
protease C1A family","CMGC protein kinase MAPK family","TKL protein kinase IRAK family","Other protein kinase AUR family","Other protein kinase ULK family","Tyrosine protein kinase JakA family","TKL p
rotein kinase LRRK family","Tyrosine protein kinase Axl family","CAMK protein kinase DAPK family","Other protein kinase NKF4 family","CK1 protein kinase CK1 family","Atypical protein kinase ABC1 famil
y","TKL protein kinase LISK family","AGC protein kinase DMPK family","CMGC protein kinase DYRK family","Tyrosine protein kinase Ret family","AGC protein kinase RSK family","Tyrosine protein kinase Alk
 family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Csk family","Atypical protein kinase RIO1 subfamily","C
AMK protein kinase MNK subfamily","TKL protein kinase STKR Type 1 subfamily","TKL protein kinase STKR Type 2 subfamily","CAMK protein kinase QIK subfamily","TKL protein kinase MLK subfamily","Tyrosine
 protein kinase Srm","STE protein kinase KHS subfamily","STE protein kinase MSN subfamily","STE protein kinase SLK subfamily","CMGC protein kinase ERK3","CMGC protein kinase JNK subfamily","STE protei
n kinase MEKK2","Atypical protein kinase ABC1-A subfamily","TKL protein kinase TESK subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase Dyrk2 subfa
mily","TKL protein kinase STKR1","CMGC protein kinase p38 subfamily","AGC protein kinase RSK subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase HIPK s
ubfamily","TKL protein kinase TAK1 subfamily","AGC protein kinase GEK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Catalytic receptors","Kinases (EC 2.7.x.x)","Peptidases and proteinases",Tubulins,"Receptor kinases",Atypical,"CAMK: Calcium/calmodulin-dependent protein ki
nases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CA: Cysteine (C) Peptidases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",P
KG,"PKC families","TK: Tyrosine kinase","RIO family","MAPK-Activated Protein Kinase (MAPKAPK) family","TKL: Tyrosine kinase-like","CAMK-like (CAMKL) family","STE11 family","STE7 family","Other protein
 kinases","STE20 family","C1: Papain","Mitogen-activated protein kinases (MAP kinases)","Death-associated kinase (DAPK) family","Casein kinase 1 (CK1) family","ABC1 family","DMPK family","Dual-specifi
city tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","RSK family","Receptor tyrosine kinases (RTKs)","RIO1 subfamily","Non-receptor tyrosine kinases (nRTKs)","MKN subfamily","Receptor ser
ine/threonine kinase (RSTK) family","QIK subfamily","Mixed Lineage Kinase (MLK) family","Numb-associated kinase (NAK) family","KHS subfamily","Receptor interacting protein kinase (RIPK) family","MSN s
ubfamily","SLK subfamily","ERK subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","JNK subfamily","Aurora kinase (Aur) family","Unc-51-like kinase (ULK) family","STE20 subfamily","Leu
cine-rich repeat kinase (LRRK) family","NKF4 family","ABC1-B subfamily","LIM domain kinase (LISK) family","Other DMPK family kinases","Dyrk2 subfamily","p38 subfamily","RSK subfamily","Dyrk1 subfamily
","HUNK subfamily","HIPK subfamily","GEK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Tec family","Type I receptor serine/threonine kinases","Type II receptor serine/threonine ki
nases","Abl family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","MLK subfamily","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth
 factor) receptor family","Janus kinase (JakA) family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","TESK subfamily","HH498 subfamily","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte 
tyrosine kinase (LTK) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptor
s","Csk family","TAK1 subfamily"}

> <pathway_reactome>
{Disease,"Metabolism of RNA","Immune System","Signal Transduction","Gene expression (Transcription)","Developmental Biology","Neuronal System",Metabolism,"Vesicle-mediated transport","Metabolism of pr
oteins","Cellular responses to external stimuli","Cell Cycle","Cell-Cell communication","Extracellular matrix organization","Muscle contraction","Diseases of signal transduction by growth factor recep
tors and second messengers","rRNA processing","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Cytokine Signaling in Immune system","Infectious disease","RNA Polymerase II Transcriptio
n","Signaling by GPCR","Nervous system development","Signaling by Non-Receptor Tyrosine Kinases","Transmission across Chemical Synapses","Metabolism of lipids","Membrane Trafficking","Adaptive Immune 
System","Post-translational protein modification","Cellular responses to stress","Intracellular signaling by second messengers","MAPK family signaling cascades",Mitotic,"Cell junction organization","S
ignaling by Rho GTPases","Non-integrin membrane-ECM interactions","Signaling by Hedgehog","Signaling by TGFB family members","Cardiac conduction","Signaling by KIT in disease","rRNA processing in the 
nucleus and cytosol","Fc epsilon receptor (FCERI) signaling","Signaling by FGFR","Signaling by Interleukins","Signaling by TGF-beta Receptor Complex in Cancer","Leishmania infection","Generic Transcri
ption Pathway","GPCR downstream signalling","Axon guidance","Signaling by PTK6","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by NTRKs","Signaling by VEGF","Phospholipid
 metabolism","HIV Infection","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","TCR signaling","Signaling by Insulin receptor","Asparagine N-linked glycosylation","Cellular Senescenc
e","PIP3 activates AKT signaling","MAPK6/MAPK4 signaling","M Phase","Mitotic G1 phase and G1/S transition","Mitotic G2-G2/M phases","Cell-extracellular matrix interactions","RHO GTPase Effectors","Neu
trophil degranulation","Signaling by PDGFR in disease","Oncogenic MAPK signaling","Hedgehog 'on' state","Signaling by BMP","Ion homeostasis","Drug resistance of KIT mutants","Major pathway of rRNA pro
cessing in the nucleolus and cytosol","FCERI mediated Ca+2 mobilization","Signaling by FGFR4",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Loss of Function of SMAD2/3 in Cancer","Parasite infec
tion","Transcriptional regulation by RUNX1","G alpha (q) signalling events","Leishmania parasite growth and survival","Signaling by ROBO receptors","EPH-Ephrin signaling","PTK6 Down-Regulation","Activ
ation of NMDA receptors and postsynaptic events","Signaling by NTRK1 (TRKA)","VEGF ligand-receptor interactions","PI Metabolism","Host Interactions of HIV factors","Toll Like Receptor 5 (TLR5) Cascade
","Golgi Associated Vesicle Biogenesis","Generation of second messenger molecules","Insulin receptor signalling cascade","Transport to the Golgi and subsequent modification","Semaphorin interactions",
"Oxidative Stress Induced Senescence","Negative regulation of the PI3K/AKT network","Toll Like Receptor 2 (TLR2) Cascade","Mitotic Metaphase and Anaphase","G1 Phase","Interleukin-2 family signaling","
PTK6 promotes HIF1A stabilization","VEGFA-VEGFR2 Pathway","PTEN Regulation","Interleukin-1 family signaling","G2/M Transition","Regulation of cytoskeletal remodeling and cell spreading by IPP complex 
components","RHO GTPases activate CIT","Transcriptional Regulation by TP53","RET signaling","Drug resistance of PDGFR mutants","G0 and Early G1","Signaling by RAS mutants","Toll Like Receptor 4 (TLR4)
 Cascade","Dasatinib-resistant KIT mutants","Negative regulation of FGFR4 signaling","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Leishmania phagocytosis","RUNX1 regulates transcription of genes
 involved in BCR signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Anti-inflammatory response favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","EPHA-mediated 
growth cone collapse","Post NMDA receptor activation events","Signalling to ERKs","VEGF binds to VEGFR leading to receptor dimerization","Synthesis of PIPs at the plasma membrane","The role of Nef in 
HIV-1 replication and disease pathogenesis","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","ER to Golgi Anterograde Transport","Sema4D in semaphorin signaling",PI5P,"PP2A and I
ER3 Regulate PI3K/AKT Signaling","Toll Like Receptor TLR6:TLR2 Cascade","EPHB-mediated forward signaling","Mitotic Anaphase","Cyclin D associated events in G1","Interleukin-15 signaling","Regulation o
f PTEN stability and activity","Interleukin-1 signaling","Centrosome maturation","Regulation of TP53 Activity","Imatinib-resistant PDGFR mutants","Signalling to ERK5","Signaling downstream of RAS muta
nts","MyD88-independent TLR4 cascade","Spry regulation of FGF signaling","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","FCGR3A-mediated IL10 synthesis","Long-term potentiation","Pro
longed ERK activation events","Signalling to RAS","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","MAP kinase activation","PI3K Cascade","Cargo concent
ration in the ER","Sema4D induced cell migration and growth-cone collapse","Nef and signal transduction","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Separation of Sister Chromatids","Loss
 of proteins required for interphase microtubule organization from the centrosome","Regulation of TP53 Activity through Phosphorylation","Sema4D mediated inhibition of cell attachment and migration","
TRIF(TICAM1)-mediated TLR4 signaling","Frs2-mediated activation","p38MAPK events","Nef Mediated CD4 Down-regulation","activated TAK1 mediates p38 MAPK activation","MAPK targets/ Nuclear events mediate
d by MAP kinases","Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human
 TAK1","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
{AKT1,EGFR,ERBB2,ERBB4}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{I1033(CANERTINIB,Canertinib,267243-28-7,267243287,CI-1033,CI1033,"Canertinib (CI-1033)","Canertinib (CI1033)",UNII-C78W1K5ASF,UNIIC78W1K5ASF,PD-183805,PD183805,"Canertinib free base",C78W1K5ASF,CHEMB
L31965,CHEBI:61399,"267243-28-7 (free base)","267243287 (free base)",NCGC00182713-01,NCGC0018271301,CI-1033(Canertinib),CI1033(Canertinib),"Canertinib (INN:BAN)",PubCh,T2501,T6136,S1019,"Canertinib di
hydrochloride",canertinib,CANERTINIB}

> <pdid>
PD003440

> <targets>
{HER2,HER1/2/4}

> <classes>
{}

> <pubchem_cids>
{156414}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8813   -1.4408    0.0000 C   0  0
   -4.8896   -2.5354    0.0000 O   0  0
   -6.2433   -1.8893    0.0000 C   0  0
   -7.5587   -2.6066    0.0000 C   0  0
   -7.5962   -4.1069    0.0000 O   0  0
   -8.9138   -4.8255    0.0000 P   0  0
  -10.1939   -4.0436    0.0000 O   0  0
  -10.2311   -5.5430    0.0000 O   0  0
   -8.9513   -6.3250    0.0000 O   0  0
   -6.0471   -0.4022    0.0000 C   0  0
   -7.1349    0.6307    0.0000 O   0  0
   -4.5721   -0.1292    0.0000 C   0  0
   -3.9177    1.2205    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  2  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22330

> <plate>
PLATE 005

> <well>
C9

> <supplier_cmpd_name>
Fludarabine Phosphate

> <ctcr_id>
5380

> <supplier_cmpd_id>
T6501

> <smiles>
Nc1nc(F)nc2n(cnc12)C3OC(CO[P](O)(O)=O)C(O)C3O

> <pd_targets>
{CA5A,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B}

> <pathway_gtopdb>
{Enzyme,Lyase,Transferase,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{Metabolism,"Reversible hydration of carbon dioxide"}

> <broad_targets>
{POLA1,POLD1,POLE,RRM1,RRM2,RRM2B}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{fludara,FAMP,"9H-Purin-6-amine, 2-fluoro-9-(5-O-phosphono-.beta.-D-arabinofuranosyl)-","9HPurin6amine, 2fluoro9(5Ophosphono.beta.Darabinofuranosyl)","9H Purin 6 amine, 2 fluoro 9 (5 O phosphono .beta
. D arabinofuranosyl)",2-F-ara-AMP,2FaraAMP,2FaraAM,312887,"NSC 312887","Fludarabine phosphate"}

> <pdid>
PD000327

> <targets>
{}

> <classes>
{"Purine Antimetabolite"}

> <pubchem_cids>
{3368,118985277}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 40  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.6523   -5.1712    0.0000 C   0  0
   -3.0999   -4.7779    0.0000 C   0  0
   -2.7066   -3.3304    0.0000 C   0  0
   -4.3985   -5.5180    0.0000 C   0  0
   -4.4064   -7.0180    0.0000 O   0  0
   -5.6938   -4.7616    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 C   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 O   0  0
   -2.6078    5.9988    0.0000 C   0  0
   -2.6109    7.4996    0.0000 C   0  0
   -3.9100    8.2496    0.0000 C   0  0
   -3.9100    9.7496    0.0000 C   0  0
   -2.6110   10.4997    0.0000 C   0  0
   -2.6111   12.0004    0.0000 C   0  0
   -3.9089   12.7526    0.0000 C   0  0
   -3.9066   14.2526    0.0000 C   0  0
   -2.6064   15.0005    0.0000 C   0  0
   -1.3085   14.2485    0.0000 C   0  0
   -1.3108   12.7485    0.0000 C   0  0
   -1.3119    9.7497    0.0000 C   0  0
   -1.3119    8.2497    0.0000 C   0  0
   -0.0122   10.5002    0.0000 C   0  0
   -0.0113   12.0002    0.0000 F   0  0
    1.2866    9.7498    0.0000 F   0  0
    1.2872   11.2496    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 10  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 25 32  1  0
 32 33  2  0
 33 22  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22331

> <plate>
PLATE 005

> <well>
C10

> <supplier_cmpd_name>
Siponimod

> <ctcr_id>
8220

> <supplier_cmpd_id>
T6403

> <smiles>
CCc1cc(ccc1CN2CC(C2)C(O)=O)C(/C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F

> <pd_targets>
{S1PR5,S1PR3,S1PR1,S1PR4}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","EDG receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Lysophospholipid (S1P) receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Lysosphingolipid and LPA receptors"}

> <broad_targets>
{S1PR1}

> <broad_moa>
{"sphingosine 1-phosphate receptor modulator"}

> <synonyms>
{Siponimod,1230487-00-9,1230487009,"BAF312 (Siponimod)",BAF-312(SiponiMod),BAF312(SiponiMod),BAF-312,BAF312,UNII-RR6P8L282I,UNIIRR6P8L282I,NVP-BAF312-NX,NVPBAF312NX,RR6P8L282I,CHEMBL2336071,"Siponimod
 (INN)","Siponimod (WHO-DD)","Siponimod (WHODD)","Siponimod (USAN)","Siponimod (USAN/INN)","Siponimod (USAN:INN)",SCHEMBL64169,T6403,S7179}

> <pdid>
PD012981

> <targets>
{S1P Receptor,LPL Receptor}

> <classes>
{GPCR & G Protein,GPCR/G Protein}

> <pubchem_cids>
{44599207}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4971   -0.7566    0.0000 O   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0  2  0  0  0
   -7.7922   -3.0110    0.0000 C   0  0
   -7.7951   -1.5110    0.0000 O   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -7.7822   -6.0172    0.0000 C   0  0
   -7.7746   -7.5172    0.0000 C   0  0
   -6.4718   -8.2606    0.0000 C   0  0
   -5.1766   -7.5040    0.0000 C   0  0
   -5.1842   -6.0041    0.0000 C   0  0
   -6.4643   -9.7606    0.0000 Cl  0  0
   -9.0699   -8.2737    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 14  1  0
 18 21  1  0
 21 22  1  1
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 26 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22332

> <plate>
PLATE 005

> <well>
C11

> <supplier_cmpd_name>
Ravoxertinib

> <ctcr_id>
12495

> <supplier_cmpd_id>
T6511

> <smiles>
Cn1c(ccn1)Nc1nccc(n1)c1cc(=O)n(cc1)[C@H](CO)c1cc(c(cc1)Cl)F

> <pd_targets>
{MAPK1,MAPK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase ERK1"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","ERK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","ERK/MAPK targets","ERKs are inactivated"}

> <broad_targets>
{MAPK1,MAPK3}

> <broad_moa>
{"ERK1 and ERK2 phosphorylation inhibitor"}

> <synonyms>
{Ravoxertinib,GDC-0994,GDC0994,1453848-26-4,1453848264,UNII-R6AXV96CRH,UNIIR6AXV96CRH,R6AXV96CRH,RG-7842,RG7842,6QB,"Ravoxertinib (INN)","Ravoxertinib (USAN)","Ravoxertinib (USAN/INN)","Ravoxertinib (
USAN:INN)",GTPL9229,CHEMBL3544964,SCHEMBL15245531,BDBM120095,AOB87103,BCP096,T6511}

> <pdid>
PD021570

> <targets>
{ERK,ERK1,ERK2}

> <classes>
{MAPK}

> <pubchem_cids>
{71727581}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    5.1278   -8.9351    0.0000 C   0  0
    4.3823   -7.6335    0.0000 C   0  0
    4.9972   -6.2653    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.8911   -7.4715    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0080    7.5002    0.0000 C   0  0
    1.3768    7.4363    0.0000 C   0  0
    0.6243    8.7339    0.0000 C   0  0
   -1.3084    8.2479    0.0000 N   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
 25 28  1  0
 16 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22333

> <plate>
PLATE 005

> <well>
D2

> <supplier_cmpd_name>
Anlotinib

> <ctcr_id>
11533

> <supplier_cmpd_id>
T3441

> <smiles>
Cc1cc2c([nH]1)ccc(c2F)Oc1c2cc(c(cc2ncc1)OCC1(CC1)N)OC

> <pd_targets>
{FLT4,FLT1,FGFR1,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF
 (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by VEGF","Signaling by FGFR in dis
ease","VEGF ligand-receptor interactions","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant receptor activation","VEGFR2 media
ted cell proliferation","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{KDR,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{4678B,Q27279141,Anlotinib,1058156-90-3,1058156903,"Anlotinib free base",AL3818,UNII-GKF8S4C432,UNIIGKF8S4C432,GKF8S4C432,"1058156-90-3 (free base)","1058156903 (free base)",AL-3818,catequentinib,GTPL
9601,SCHEMBL2063386,CHEMBL4303201,BCP24991,EX-A2427,EXA2427,ZINC117924202,"AL 3818",CS-5396,CS5396,DB11885,SB197,T4094,T3441,"Anlotinib Dihydrochloride"}

> <pdid>
PD056639

> <targets>
{VEGFR2,EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25017411}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2604   -4.1945    0.0000 C   0  0
    5.6514   -2.7464    0.0000 N   0  0
    4.2033   -2.3554    0.0000 C   0  0
    6.9457   -1.9987    0.0000 C   0  0
    8.2447   -2.7489    0.0000 O   0  0
    6.9464   -0.4979    0.0000 C   0  0
    8.2442    0.2543    0.0000 C   0  0
    8.2418    1.7543    0.0000 C   0  0
    6.9415    2.5022    0.0000 C   0  0
    5.6437    1.7501    0.0000 C   0  0
    5.6461    0.2501    0.0000 C   0  0
    6.9391    4.0022    0.0000 F   0  0
    3.8907   -5.2582    0.0000 C   0  0
    2.5909   -6.0068    0.0000 O   0  0
    5.1887   -6.0101    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8963    3.7531    0.0000 O   0  0
   -3.8942    5.2531    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 21  1  0
 22 29  1  0
 29 30  2  0
 30 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22334

> <plate>
PLATE 005

> <well>
D3

> <supplier_cmpd_name>
PF-04418948

> <ctcr_id>
12770

> <supplier_cmpd_id>
T3306

> <smiles>
C(C1(CN(C1)C(=O)c1ccc(cc1)F)C(=O)O)Oc1cc2c(cc(OC)cc2)cc1

> <pd_targets>
{PTGER2,LTB4R,PDE3A,PDE3B,NQO2}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Phosphodiesterase,Oxidoreductase,"Small molecule receptor (family A GPCR)","Phosphodiesterase 3","Lipid-like ligand receptor (family A
 GPCR)","Phosphodiesterase 3A","Prostanoid receptor","Leukotriene receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors","Leukotriene receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Infectious disease","Signaling by GPCR","Biological oxidations","Leishmania infection","GPCR ligand binding","Phase I - Functionalization of compounds","Leis
hmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","Anti-inflammatory response favouring Leishmania parasite infection","Eicosanoid ligand-binding receptors","ADORA2B mediated
 anti-inflammatory cytokines production","Leukotriene receptors"}

> <broad_targets>
{PTGER2}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{F0441894,PF-04418948,PF04418948,1078166-57-0,1078166570,"PF 04418948",UNII-I7Z38E70VF,UNIII7Z38E70VF,I7Z38E70VF,GTPL5817,SCHEMBL3632622,CHEMBL3286797,DTXSID80148292,HMS3740A11,BCP24203,EX-A1253,EXA12
53,s7211,ZINC95644391,AKOS024458362,CCG-268755,CCG268755,CS-5011,CS5011,DB12024,NCGC00371019-01,NCGC0037101901,NCGC0037,T3306}

> <pdid>
PD012275

> <targets>
{PGE2,Prostaglandin Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{25114442}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    1.5786  -12.6390    0.0000 O   0  0
    1.2759  -11.1699    0.0000 S   0  0
   -0.1479  -10.6978    0.0000 O   0  0
    2.3969  -10.1719    0.0000 N   0  0
    2.0941   -8.7020    0.0000 C   0  0
    3.2151   -7.7040    0.0000 C   0  0
    2.9122   -6.2341    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 N   0  0
    6.2484   -4.2507    0.0000 O   0  0
    5.2447   -3.1359    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2925   -3.7494    0.0000 N   0  0
   -0.0041   -2.9953    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Br  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.1551  -12.1667    0.0000 N   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 17  1  0
  2 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22335

> <plate>
PLATE 005

> <well>
D4

> <supplier_cmpd_name>
Epacadostat

> <ctcr_id>
11765

> <supplier_cmpd_id>
T3548

> <smiles>
O=S(=O)(NCCNc1nonc1/C(=N/O)/Nc1ccc(F)c(Br)c1)N

> <pd_targets>
{IDO1,TDO2,IDO2}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.13.11.- Dioxygenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Tryptophan catabolism"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Epacadostat,1204669-58-8,1204669588,"IDO inhibitor 1",1204669-37-3,1204669373,"Epacadostat (INCB024360)","INCB 024360",INCB-024360,INCB024360,"Epacadostat(INCB 024360)",UNII-71596A9R13,UNII71596A9R13
,"INCB 24360",INCB-24360,INCB24360,71596A9R13,"1204669-58-8 (INCB024360)","1204669588 (INCB024360)",BBJ,"Epacadostat (USAN:INN)",T3548}

> <pdid>
PD012640

> <targets>
{IDO1}

> <classes>
{Metabolism}

> <pubchem_cids>
{135564890}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 20 22  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -6.3142    4.8094    0.0000 C   0  0
   -7.0437    6.1054    0.0000 S   0  0
   -8.5106    5.7921    0.0000 C   0  0
   -9.6263    6.7947    0.0000 O   0  0
   -8.6660    4.3002    0.0000 N   0  0
   -7.2950    3.6914    0.0000 C   0  0
   -6.9730    2.2264    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22336

> <plate>
PLATE 005

> <well>
D5

> <supplier_cmpd_name>
CAY10505

> <ctcr_id>
7730

> <supplier_cmpd_id>
T6433

> <smiles>
Fc1ccc(cc1)c2oc(cc2)\C=C/3SC(=O)NC3=O

> <pd_targets>
{IGF1R}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase InsR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type II RTKs: Insulin receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","IGF1R signaling cascade","IRS-related events triggered by IGF1R"}

> <broad_targets>
{PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{CAY10505,1218777-13-9,1218777139,CHEMBL590022,"(E)-5-((5-(4-fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione","(E)5((5(4fluorophenyl)furan2yl)methylene)thiazolidine2,4dione",SCHEMBL13479680,S
CHEMBL16416080,DTXSID60360955,ZINC973810,328960-84-5,328960845,EX-A1070,EXA1070,ABP000112,BDBM50308349,STK201819,AKOS000409173,BCP9000494,CC,S2682}

> <pdid>
PD019843

> <targets>
{PI3K}

> <classes>
{}

> <pubchem_cids>
{1204893}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 40  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 N   0  0
    0.0031    3.0008    0.0000 O   0  0
    1.3039    3.7494    0.0000 C   0  0  2  0  0  0
    2.6016    2.9971    0.0000 C   0  0
    1.3070    5.2502    0.0000 C   0  0
    2.6060    6.0003    0.0000 C   0  0
    2.6060    7.5003    0.0000 C   0  0
    1.3070    8.2503    0.0000 C   0  0
    0.0079    7.5003    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
   -1.2911    5.2504    0.0000 Cl  0  0
    3.9051    8.2503    0.0000 F   0  0
    3.9050    5.2503    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    7.7953   -7.5048    0.0000 O   0  0
    9.0914   -5.2526    0.0000 N   0  0
   10.3931   -5.9981    0.0000 C   0  0
   11.6896   -5.2436    0.0000 C   0  0
   11.6844   -3.7436    0.0000 N   0  0
   10.3828   -2.9981    0.0000 C   0  0
    9.0864   -3.7526    0.0000 C   0  0
   12.9809   -2.9892    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 13 18  1  0
 12 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22337

> <plate>
PLATE 005

> <well>
D6

> <supplier_cmpd_name>
Ensartinib

> <ctcr_id>
12625

> <supplier_cmpd_id>
T3550

> <smiles>
c1(cc(c(nn1)N)O[C@H](C)c1c(c(ccc1Cl)F)Cl)C(=O)Nc1ccc(cc1)C(=O)N1CCN(CC1)C

> <pd_targets>
{MET,ALK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","Tyrosine protein kinase Met family","TKL protein kinase STKR family","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIX RTKs: Leukocyte tyr
osine kinase (LTK) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{X-396,X396,1365267-27-1,1365267271,X-376,X376,UNII-7DR7JMB8BH,UNII7DR7JMB8BH,7DR7JMB8BH,CHEMBL2376648,GTPL8959,SCHEMBL15131466,BCP07190,EX-A2227,EXA2227,BDBM50432894,NSC800968,s6505,ZINC96258164,CS-6
077,CS6077,DB13104,NSC-800968,"Example 18 (WO2012048259)",HY-16590,HY16590,"X-376; X-396","X376; X396",Q27077191,T3550,Ensartinib}

> <pdid>
PD050064

> <targets>
{ALK,c-Met/HGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{56960447}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0031    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    0.9523   -6.4967    0.0000 C   0  0
   -0.5389   -6.3343    0.0000 C   0  0
    0.0659   -7.7068    0.0000 C   0  0
    1.5571   -7.8703    0.0000 C   0  0
    2.1616   -9.2431    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
  4 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  3  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22338

> <plate>
PLATE 005

> <well>
D7

> <supplier_cmpd_name>
GNE-0877

> <ctcr_id>
11483

> <supplier_cmpd_id>
T6031

> <smiles>
Cc1nn(cc1Nc1ncc(c(n1)NC)C(F)(F)F)C(C)(C)C#N

> <pd_targets>
{LRRK2,TTK,CYP1A2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Cytochrome P450","Protein Kinase","Cytochrome P450 family 1","TKL protein kinase group","Other protein kinase group","Cytochrome P450 family 1A","TKL protein kinase LRRK family","Other
 protein kinase TTK family","Cytochrome P450 1A1"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Cytochrome P450","Receptor kinases","CYP1 family","TKL: Tyrosine kinase-like","Other protein kinases","Leucine-rich repeat kinase (LRRK) family","TTK family"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by Non-Receptor Tyrosine Kinases","Biological oxidations","Signaling by PTK6","Phase I - Functionalization of compounds","PTK6 promotes HIF1A stabilization
","Cytochrome P450 - arranged by substrate type",Xenobiotics,"Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE087,GNE-0877,GNE0877,1374828-69-9,1374828699,UNII-ANGHS285FG,UNIIANGHS285FG,ANGHS285FG,CHEMBL3122113,GTPL9393,SCHEMBL4561063,C14H16F3N7,HMS3653E18,AMY16361,AOB87141,BCP09654,EX-A2062,EXA2062,"GNE 0
877",2434AH,BDBM50448118,MFCD28098661,s7367,AKOS027250747,ZINC103260600,CCG-267909,CCG267909,SB17,T6031}

> <pdid>
PD010334

> <targets>
{LRRK2}

> <classes>
{Autophagy}

> <pubchem_cids>
{69093374}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    1.1523   -5.2324    0.0000 C   0  0
   -0.3159   -5.5398    0.0000 C   0  0
   -1.0619   -4.2384    0.0000 C   0  0
   -2.5532   -4.0770    0.0000 O   0  0
   -0.0548   -3.1268    0.0000 N   0  0
    1.2947   -3.7520    0.0000 C   0  0  2  0  0  0
    2.5952   -3.0030    0.0000 C   0  0
    2.5963   -1.5030    0.0000 O   0  0
    3.8947   -3.7539    0.0000 N   0  0
    3.8936   -5.2546    0.0000 C   0  0
    5.1911   -6.0073    0.0000 C   0  0
    5.1880   -7.5073    0.0000 C   0  0
    3.8874   -8.2546    0.0000 C   0  0
    2.5899   -7.5020    0.0000 N   0  0
    2.5930   -6.0020    0.0000 C   0  0
    6.4855   -8.2600    0.0000 F   0  0
    5.1952   -3.0048    0.0000 C   0  0  1  0  0  0
    5.1963   -1.5041    0.0000 C   0  0
    3.8968   -0.7548    0.0000 C   0  0
    3.8958    0.7452    0.0000 C   0  0
    5.1943    1.4961    0.0000 C   0  0
    6.4939    0.7469    0.0000 C   0  0
    6.4948   -0.7531    0.0000 C   0  0
    7.7944   -1.5022    0.0000 Cl  0  0
    6.4947   -3.7557    0.0000 C   0  0
    6.4936   -5.2557    0.0000 O   0  0
    7.7952   -3.0067    0.0000 N   0  0
    9.0946   -3.7576    0.0000 C   0  0
   10.4998   -3.3470    0.0000 C   0  0
   10.8844   -4.7969    0.0000 C   0  0
    9.4346   -5.1815    0.0000 C   0  0
   12.1828   -4.0456    0.0000 F   0  0
   10.8759   -6.2968    0.0000 F   0  0
   -0.3535   -1.6561    0.0000 C   0  0
    0.6848   -0.5808    0.0000 N   0  0
    0.2704    0.8608    0.0000 C   0  0
   -1.1853    1.2227    0.0000 C   0  0
   -2.2266    0.1430    0.0000 C   0  0
   -1.8122   -1.2986    0.0000 C   0  0
   -3.6831    0.5052    0.0000 C   0  0
   -5.1387    0.8671    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 17  9  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 28  1  0
 30 32  1  0
 30 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 38 40  1  0
 40 41  3  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22339

> <plate>
PLATE 005

> <well>
D8

> <supplier_cmpd_name>
Ivosidenib

> <ctcr_id>
11238

> <supplier_cmpd_id>
T3617

> <smiles>
C1CC(=O)N([C@@H]1C(=O)N(c1cc(cnc1)F)[C@@H](c1ccccc1Cl)C(=O)NC1CC(C1)(F)F)c1nccc(c1)C#N

> <pd_targets>
{IDH1}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"1.1.1.42 Isocitrate dehydrogenases"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Metabolism of cofactors","NADPH regeneration"}

> <broad_targets>
{IDH1}

> <broad_moa>
{"isocitrate dehydrogenase inhibitor"}

> <synonyms>
{Ivosidenib,1448347-49-6,1448347496,AG120,AG-120,Tibsovo,UNII-Q2PCN8MAM6,UNIIQ2PCN8MAM6,Q2PCN8MAM6,"1448347-49-6 (Ivosidenib)","1448347496 (Ivosidenib)",RG120,ivosidenibum,1448346-63-1,1448346631,"Ivo
sidenib (INN)","Tibsovo (TN)","Ivosidenib (USAN)","Ivosidenib (WHO-DD)","Ivosidenib (WHODD)","Ivosidenib (USAN/INN)",T3617}

> <pdid>
PD046740

> <targets>
{IDH1,Isocitrate Dehydrogenase (IDH)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71657455}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
  -10.3879   -5.9453    0.0000 C   0  0
  -10.4003   -7.4453    0.0000 C   0  0
   -9.1074   -8.2073    0.0000 N   0  0
   -9.1177   -9.7073    0.0000 C   0  0
   -7.8238  -10.4662    0.0000 C   0  0
   -6.5196   -9.7252    0.0000 N   0  0
   -6.5093   -8.2252    0.0000 C   0  0
   -7.8032   -7.4663    0.0000 C   0  0
   -5.2235  -10.4819    0.0000 C   0  0
   -3.9196   -9.7386    0.0000 C   0  0
   -2.6232  -10.4931    0.0000 C   0  0
   -1.3216   -9.7476    0.0000 C   0  0
   -1.3163   -8.2475    0.0000 C   0  0
   -2.6129   -7.4931    0.0000 C   0  0
   -3.9145   -8.2387    0.0000 C   0  0
   -0.0155   -7.4989    0.0000 C   0  0
    1.2822   -8.2512    0.0000 O   0  0
   -0.0125   -5.9981    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    5.1932   -3.0130    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -2.6283  -11.9939    0.0000 C   0  0
   -3.9294  -12.7403    0.0000 F   0  0
   -1.3316  -12.7479    0.0000 F   0  0
   -2.6327  -13.4939    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 29  1  0
 11 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22340

> <plate>
PLATE 005

> <well>
D9

> <supplier_cmpd_name>
Ddr1-In-1

> <ctcr_id>
12127

> <supplier_cmpd_id>
T3337

> <smiles>
CCN1CCN(CC1)Cc1c(cc(cc1)C(=O)Nc1cc(c(cc1)C)Oc1cc2c(cc1)NC(=O)C2)C(F)(F)F

> <pd_targets>
{DDR1,DDR2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase DDR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XVI RTKs: DDR (collagen receptor) family"}

> <pathway_reactome>
{"Extracellular matrix organization","Non-integrin membrane-ECM interactions"}

> <broad_targets>
{DDR1,DDR2}

> <broad_moa>
{"discoidin domain receptor inhibitor"}

> <synonyms>
{DR1IN,DDR1-IN-1,DDR1IN1,1449685-96-4,1449685964,DDR-IN-1,DDRIN1,GTPL9354,CHEMBL3421914,BDBM104009,"DDR1-IN 1; DDR1-IN1","DDR1IN 1; DDR1IN1",BCP10994,EX-A1313,EXA1313,s7498,ZINC96174842,CCG-270013,CCG
270013,SB19064,NCGC00378613-03,NCGC0037861303,HY-13979,HY13979,J3.552.499A,Q27459290,T3337,Ddr1-In-1}

> <pdid>
PD003241

> <targets>
{Others,DDR1,DDR2}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{72836888}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 23  0  0  1  0            999 V2000
    6.8167   -0.8257    0.0000 C   0  0
    6.3509   -2.2515    0.0000 S   0  0
    7.3532   -3.3675    0.0000 O   0  0
    7.8186   -1.9417    0.0000 O   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0  1  0  0  0
    4.3452   -0.0184    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -3.8978    2.2504    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20  9  1  0
 20 21  1  0
 21 22  2  0
 22  8  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22341

> <plate>
PLATE 005

> <well>
D10

> <supplier_cmpd_name>
GSK-2881078

> <ctcr_id>
12606

> <supplier_cmpd_id>
T3618

> <smiles>
CS(=O)(=O)C[C@@H](C)n1c2ccc(C#N)c(C(F)(F)F)c2cc1

> <pd_targets>
{AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates osteoblas
t differentiation"}

> <broad_targets>
{}

> <broad_moa>
{"androgen receptor modulator"}

> <synonyms>
{SK288107,GSK-2881078,GSK2881078,1539314-06-1,1539314061,UNII-47M5ZXU844,UNII47M5ZXU844,47M5ZXU844,SCHEMBL15421613,GTPL11151,GSK'078,BDBM332405,EX-A2336,EXA2336,"US10196353, Example 27",ZINC208146348,
CS-5736,CS5736,SB18765,HY-100186,HY100186,S0276,T3618}

> <pdid>
PD044136

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{86709174}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 O   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -7.4120    4.6559    0.0000 C   0  0
   -6.5281    5.8688    0.0000 O   0  0
   -7.1357    7.2412    0.0000 C   0  0
   -6.2540    8.4547    0.0000 C   0  0
   -6.8641    9.8251    0.0000 C   0  0
   -8.3559    9.9819    0.0000 C   0  0
   -8.9691   11.3517    0.0000 C   0  0
  -10.4619   11.5065    0.0000 C   0  0
  -11.0751   12.8764    0.0000 C   0  0
  -12.5680   13.0312    0.0000 C   0  0
  -13.1812   14.4010    0.0000 N   0  0
  -14.6395   14.6930    0.0000 C   0  0
  -14.7962   16.1847    0.0000 C   0  0
  -13.4259   16.7948    0.0000 N   0  0
  -12.4222   15.6801    0.0000 N   0  0
   -9.2376    8.7684    0.0000 C   0  0
   -8.6275    7.3981    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 20 30  1  0
 30 31  2  0
 31 17  1  0
 14 32  1  0
 32 11  2  0
  8 33  1  0
 33 34  2  0
 34  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22342

> <plate>
PLATE 005

> <well>
D11

> <supplier_cmpd_name>
Mubritinib

> <ctcr_id>
7188

> <supplier_cmpd_id>
T6124

> <smiles>
FC(F)(F)c1ccc(\C=C\c2occ(COc3ccc(CCCCn4ccnn4)cc3)n2)cc1

> <pd_targets>
{ERBB2,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Nervous system development","Signaling by GPCR","Axon guidance","GPCR downstream signalling","Semaphorin interactions","G alpha (q) signalling events","
Sema4D in semaphorin signaling","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D induced cell migration and growth-cone collapse","EGFR Transactivation by Gastrin"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"protein tyrosine kinase inhibitor"}

> <synonyms>
{Mubritinib,366017-09-6,366017096,"Mubritinib (TAK 165)","TAK 165",TAK-165,TAK165,UNII-V734AZP9BR,UNIIV734AZP9BR,V734AZP9BR,C25H23F3N4O2,"Mubritinib (USAN/INN)","Mubritinib (USAN:INN)","Mubritinib; TA
K-165","Mubritinib; TAK165","Mubritinib - TAK 165","Mubritinib  TAK 165",SCHEMBL94943,cc-594,cc594,MLS00601,T6124,SY-Mubritinib,S2216,"Mubritinib   (TAK-165)"}

> <pdid>
PD010822

> <targets>
{HER2,EGFR}

> <classes>
{JAK/STAT Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{6444692}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 C   0  0
   -6.4441    1.8282    0.0000 N   0  0
   -7.0504    0.4553    0.0000 C   0  0
   -6.1646   -0.7552    0.0000 O   0  0
   -8.5424    0.2930    0.0000 N   0  0
   -9.1487   -1.0799    0.0000 C   0  0
   -8.2609   -2.2891    0.0000 C   0  0
   -8.8640   -3.6625    0.0000 C   0  0
  -10.3550   -3.8268    0.0000 C   0  0
  -11.2428   -2.6178    0.0000 C   0  0
  -10.6396   -1.2444    0.0000 C   0  0
  -11.5275   -0.0354    0.0000 Br  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22343

> <plate>
PLATE 005

> <well>
E2

> <supplier_cmpd_name>
SB705498

> <ctcr_id>
5055

> <supplier_cmpd_id>
T6660

> <smiles>
FC(F)(F)c1ccc(nc1)N2CCC(C2)NC(=O)Nc3ccccc3Br

> <pd_targets>
{TRPV1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV antagonist"}

> <synonyms>
{SCHEMBL1350301,HMS3656H06,NCGC00389563-01,NCGC0038956301,AK170561,BCP0726000120,T6660,S2773,SB705498}

> <pdid>
PD010581

> <targets>
{TRPV}

> <classes>
{Others}

> <pubchem_cids>
{57404073}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    0.2974   -5.7184    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5447   -7.0216    0.0000 O   0  0
    2.5497   -4.4224    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 N   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 N   0  0
   -7.7994   -1.4823    0.0000 C   0  0
   -7.8071   -2.9824    0.0000 C   0  0
   -9.1099   -3.7258    0.0000 C   0  0
  -10.4051   -2.9693    0.0000 C   0  0
  -10.3976   -1.4693    0.0000 C   0  0
   -9.0948   -0.7259    0.0000 C   0  0
  -11.7087   -3.7131    0.0000 C   0  0
  -11.7172   -5.2131    0.0000 F   0  0
  -13.0037   -2.9562    0.0000 F   0  0
  -13.0118   -4.4559    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 11 29  2  0
 29  7  1  0
 29 30  1  0
 30  5  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22344

> <plate>
PLATE 005

> <well>
E3

> <supplier_cmpd_name>
AMG-517

> <ctcr_id>
4839

> <supplier_cmpd_id>
T6379

> <smiles>
CC(=O)Nc1sc2cccc(Oc3cc(ncn3)c4ccc(cc4)C(F)(F)F)c2n1

> <pd_targets>
{TRPV1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Transient receptor potential channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Transient Receptor Potential channels"}

> <pathway_reactome>
{"Transport of small molecules","Ion channel transport","Stimuli-sensing channels","TRP channels"}

> <broad_targets>
{TRPV1}

> <broad_moa>
{"TRPV antagonist"}

> <synonyms>
{AMG-517,AMG517,659730-32-2,659730322,"AMG 517",UNII-172V4FBZ75,UNII172V4FBZ75,CHEMBL229430,172V4FBZ75,BD-0082,BD0082,GTPL4129,"JMC503515 Compound 23",SCHEMBL1042780,BDBM20557,DTXSID90216178,HMS3653C0
7,HMS3886D11,AOB87374,BCP07380,EX-A2915,EXA2915,2210AH,s7115,ZINC14974132,AKOS015994535,CC,T6379,S7115}

> <pdid>
PD010615

> <targets>
{TRPV}

> <classes>
{Others}

> <pubchem_cids>
{16007367}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2940   -3.7521    0.0000 C   0  0
    0.0063   -4.4998    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -5.1937   -3.0093    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 N   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.3272   -7.4918    0.0000 N   0  0
   -6.7944   -7.8036    0.0000 N   0  0
   -7.5445   -6.5046    0.0000 C   0  0
   -6.5408   -5.3899    0.0000 S   0  0
   -9.0345   -6.3480    0.0000 C   0  0
   -9.9169   -7.5610    0.0000 F   0  0
   -9.6442   -4.9775    0.0000 F   0  0
  -10.5262   -6.1905    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7912    6.0076    0.0000 C   0  0
    7.7921    7.5076    0.0000 F   0  0
    9.0900    5.2572    0.0000 F   0  0
    9.0905    6.7570    0.0000 F   0  0
    2.5936    6.0075    0.0000 C   0  0
    1.2941    5.2583    0.0000 F   0  0
    2.5941    7.5075    0.0000 F   0  0
    1.2949    6.7581    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 28 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22345

> <plate>
PLATE 005

> <well>
E4

> <supplier_cmpd_name>
XCT790

> <ctcr_id>
11486

> <supplier_cmpd_id>
T0593

> <smiles>
COc1c(ccc(c1)/C=C(\C#N)/C(=O)Nc1nnc(s1)C(F)(F)F)OCc1c(cc(cc1)C(F)(F)F)C(F)(F)F

> <pd_targets>
{ESRRA,USP2,FFP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Nuclear receptor",Protease,Transferase,"Nuclear hormone receptor subfamily 3","Cysteine protease","Nuclear hormone receptor subfamily 3 group B","Cysteine protease CA c
lan","Nuclear hormone receptor subfamily 3 group B member 1","Cysteine protease C19 family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","3B. Estrogen-related receptors","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","Transcriptional Regulation by TP53","Regulation of RUNX2 exp
ression and activity","Regulation of TP53 Activity","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{725247-18-7,725247187,"XCT 790",XCT-790,CHEMBL189753,CHEBI:79999,MFCD08277031,796844-24-1,796844241,GTPL2832,C23H13F9N4O3S,DTXSID40426088,HMS3263N08,AMY40919,BCP08393,EX-A1708,EXA1708,Tox21_501263,To
x21501263,Tox21-501263,"Tox21 501263",BDBM50155833,FD5021,ZINC14191684,AKOS024457878,CCG-222567,CCG222567,LP01263,SDCCGS,T0593,XCT790}

> <pdid>
PD002627

> <targets>
{ERR¦Á}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{6918788}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    4.0551   -4.4171    0.0000 F   0  0
    2.5551   -4.4192    0.0000 C   0  0
    1.8073   -5.7196    0.0000 F   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 N   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 N   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 N   0  0
   -0.4655   -8.0446    0.0000 N   0  0
   -1.3806   -9.2332    0.0000 C   0  0
   -0.8088  -10.6200    0.0000 C   0  0
    0.6780  -10.8182    0.0000 O   0  0
    1.5931   -9.6297    0.0000 C   0  0
    1.0214   -8.2429    0.0000 C   0  0
   -4.5786   -4.8672    0.0000 N   0  0
   -5.1504   -3.4804    0.0000 C   0  0
   -6.6373   -3.2821    0.0000 C   0  0
   -7.5524   -4.4706    0.0000 O   0  0
   -6.9807   -5.8574    0.0000 C   0  0
   -5.4938   -6.0557    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22346

> <plate>
PLATE 005

> <well>
E5

> <supplier_cmpd_name>
ZSTK474

> <ctcr_id>
2959

> <supplier_cmpd_id>
T6168

> <smiles>
FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5

> <pd_targets>
{PIK3CB,PIK3CG,PIK3CA,PIK3C2B,PIK3CD,PIK3R1,MTOR}

> <pathway_gtopdb>
{Enzyme,Transferase,Kinase,"Protein Kinase","Atypical protein kinase group","Atypical protein kinase PIKK family","Atypical protein kinase FRAP subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Atypical,Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","Phosphatidylinositol-4-phosphate 3-kinase family","Phosphatidyl inositol 3' 
kinase-related kinases (PIKK) family","FRAP subfamily"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,Disease,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Metabolism of lipids","Diseases of signal transduction by growth f
actor receptors and second messengers","RNA Polymerase II Transcription","Cytokine Signaling in Immune system","Signaling by Insulin receptor","Phospholipid metabolism","Signaling by FGFR in disease",
"Generic Transcription Pathway","Signaling by Interleukins","Insulin receptor signalling cascade","PI Metabolism","Signaling by FGFR1 in disease","Transcriptional Regulation by TP53",Interleukin-3,"In
terleukin-5 and GM-CSF signaling","IRS-mediated signalling","Synthesis of PIPs at the plasma membrane","FGFR1 mutant receptor activation","Regulation of TP53 Activity","Interleukin receptor SHC signal
ing","PI3K Cascade","Signaling by cytosolic FGFR1 fusion mutants","Regulation of TP53 Expression and Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{PIK3CB,PIK3CD,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{ZSTK474,475110-96-4,475110964,ZSTK-474,"ZSTK 474",TCMDC-137004,TCMDC137004,UNII-K0068GK39A,UNIIK0068GK39A,"2-(2-Difluoromethylbenzimidazol-1-yl)-4,6-bis(morpholino)-1,3,5-triazine","2(2Difluoromethyl
benzimidazol1yl)4,6bis(morpholino)1,3,5triazine",CHEMBL586702,CHEBI:90545,K0068GK39A,2-(2-difluoromethylbenzimidazol-1-yl)-4,2(2difluoromethylbenzimidazol1yl)4,6-dimorpholino-1,6dimorpholino1,3,5-tria
z,5triaz,T6168,S1072}

> <pdid>
PD003388

> <targets>
{PI3K,Autophagy}

> <classes>
{Autophagy,PI3K/Akt/mTOR}

> <pubchem_cids>
{11647372}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5795    7.5040    0.0000 Cl  0  0
    1.2883    5.2495    0.0000 C   0  0
   -0.0156    5.9927    0.0000 N   0  0
   -1.3117    5.2360    0.0000 C   0  0
   -1.3014    3.7359    0.0000 C   0  0
   -2.5952    2.9770    0.0000 C   0  0
   -3.8994    3.7180    0.0000 C   0  0
   -3.9098    5.2179    0.0000 C   0  0
   -2.6160    5.9769    0.0000 C   0  0
   -2.6295    7.4777    0.0000 N   0  0
   -3.9355    8.2172    0.0000 S   0  0
   -3.9490    9.7171    0.0000 O   0  0
   -5.2279    7.4559    0.0000 O   0  0
   -5.2411    8.9557    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 O   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 11 24  2  0
 24  6  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  3  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22347

> <plate>
PLATE 005

> <well>
E6

> <supplier_cmpd_name>
CZC-25146

> <ctcr_id>
11431

> <supplier_cmpd_id>
T3053

> <smiles>
COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)C)n2)ccc(c1)N1CCOCC1

> <pd_targets>
{LRRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase LRRK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","Leucine-rich repeat kinase (LRRK) family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Non-Receptor Tyrosine Kinases","Signaling by PTK6","PTK6 promotes HIF1A stabilization"}

> <broad_targets>
{LRRK2}

> <broad_moa>
{"leucine rich repeat kinase inhibitor"}

> <synonyms>
{ZC5425,CZC-54252,CZC54252,1191911-27-9,1191911279,SCHEMBL1460537,CHEMBL4303382,CHEBI:78414,BCP15148,EX-A2222,EXA2222,HY-B0792,HYB0792,MFCD26401527,s6534,ZINC98052686,AKOS027253841,CS-3945,CS3945,NCGC
00379153-02,NCGC0037915302,AK203975,AS-56074,AS56074,Q27147816,T2022,T3053,CZC-25146}

> <pdid>
PD012314

> <targets>
{LRRK2}

> <classes>
{Autophagy}

> <pubchem_cids>
{44252734}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0102    7.4994    0.0000 N   0  0
   -1.3118    8.2449    0.0000 C   0  0
   -1.3170    9.7449    0.0000 N   0  0
   -2.6083    7.4904    0.0000 N   0  0
   -2.6031    5.9904    0.0000 C   0  0
   -1.3014    5.2449    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    7.7913   -3.0067    0.0000 C   0  0
    9.0908   -3.7559    0.0000 F   0  0
    7.7908   -1.5067    0.0000 F   0  0
    9.0900   -2.2561    0.0000 F   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  7 16  2  0
 16 17  1  0
 17  4  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
 31 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22348

> <plate>
PLATE 005

> <well>
E7

> <supplier_cmpd_name>
BAW2881

> <ctcr_id>
12249

> <supplier_cmpd_id>
T3641

> <smiles>
O=C(c1c2ccc(Oc3nc(N)ncc3)cc2ccc1)Nc1cccc(C(F)(F)F)c1

> <pd_targets>
{KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BAW2881,861875-60-7,861875607,NVP-BAW2881,NVPBAW2881,CHEMBL4104297,6-((2-aminopyrimidin-4-yl)oxy)-N-(3-(trifluoromethyl)phenyl)-1-naphthamide,6((2aminopyrimidin4yl)oxy)N(3(trifluoromethyl)phenyl)1nap
hthamide,"BAW2881 (NVP-BAW2881)","BAW2881 (NVPBAW2881)","NVP BAW2881",SCHEMBL2433509,BCP17232,EX-A1156,EXA1156,BDBM50270439,MFCD30343850,s8189,ZINC34865030,AKOS032945,T3641}

> <pdid>
PD044593

> <targets>
{VEGFR,Raf,c-RET,c-Abl,"B-Raf (V599E)",C-Raf-1,hVEGFR2}

> <classes>
{Angiogenesis,MAPK,"Cytoskeletal Signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{16004702}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.4995   -3.7432    0.0000 C   0  0
    7.7985   -2.9932    0.0000 C   0  0
    7.7985   -1.4932    0.0000 C   0  0
    6.4994   -0.7432    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2004   -2.9933    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8994   -3.7478    0.0000 O   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4997   -3.7409    0.0000 N   0  0
   -7.7962   -2.9865    0.0000 C   0  0
   -7.7910   -1.4865    0.0000 N   0  0
   -6.4894   -0.7410    0.0000 C   0  0
   -5.1929   -1.4954    0.0000 C   0  0
   -6.4811    0.7599    0.0000 C   0  0
   -5.1784    1.5035    0.0000 O   0  0
    9.0982   -0.7428    0.0000 C   0  0
   10.3977   -1.4919    0.0000 F   0  0
    9.0977    0.7572    0.0000 F   0  0
   10.3969    0.0079    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 25 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22349

> <plate>
PLATE 005

> <well>
E8

> <supplier_cmpd_name>
BFH772

> <ctcr_id>
12252

> <supplier_cmpd_id>
T3599

> <smiles>
c1cc(cc(c1)NC(=O)c1cccc2c1ccc(c2)Oc1ncnc(c1)CO)C(F)(F)F

> <pd_targets>
{KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
{}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{BFH772,890128-81-1,890128811,BFH-772,BFH-722,BFH722,UNII-T1IV236CVP,UNIIT1IV236CVP,T1IV236CVP,CHEMBL4080062,"BFH 772",SCHEMBL987715,BCP18910,EX-A1157,EXA1157,BDBM50270425,MFCD30534392,s8188,ZINC11497
6148,CCG-269115,CCG269115,CS-6044,CS6044,AC-32955,AC32955,AK685741,BS-17877,BS17877,HY-100419,HY100419,A16342,Q27289542,T3599}

> <pdid>
PD053576

> <targets>
{VEGFR,VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{24756034}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.6011   -3.0008    0.0000 C   0  0
   -3.9020   -3.7494    0.0000 O   0  0
   -3.9050   -5.2502    0.0000 P   0  0
   -2.6073   -6.0025    0.0000 O   0  0
   -3.9074   -6.7502    0.0000 O   0  0
   -5.2051   -5.9984    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  2  0
 24 31  1  0
 31 17  1  0
 31 32  2  0
 32 14  1  0
 12 33  2  0
 33  7  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38  3  1  0
 38 39  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22350

> <plate>
PLATE 005

> <well>
E9

> <supplier_cmpd_name>
Fostamatinib

> <ctcr_id>
848

> <supplier_cmpd_id>
T6115

> <smiles>
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC

> <pd_targets>
{SYK,KDR,ADORA3,VMAT2,FAAH,SLC29A1,UGT1A1,PDE5A,ALOX5,CTSS,CTSL,ABL1,CDPK1,PKNB,RPS6KA6,TYK2,COQ8A,JAK1,MET,NIM1K,STK26,PRKACA,STK24,STK3,TEC,STK33,STK35,STK36,STK38,STK38L,STK39,TAOK1,TAOK2,TAOK3,TBK
1,TEK,TESK1,TGFBR1,TGFBR2,TIE1,TLK1,TLK2,TNIK,TNK1,TNK2,TNNI3K,TSSK1B,TTK,TXK,TYRO3,ULK1,ULK2,ULK3,WEE1,YES1,MAP3K19,MAP3K20,ZAP70,AAK1,ABL2,ACVR1,ACVR1B,COQ8B,ALK,ANKK1,AURKA,AURKB,AURKC,AXL,BLK,BMP2
K,BMPR1B,BMPR2,BMX,BRAF,BTK,CAMK1,CAMK1D,CAMK1G,CAMK2A,CAMK2B,CAMK2D,CAMK2G,CAMKK1,CAMKK2,CASK,CSN3,CDK1,CDC42BPG,CDK4,CDKL1,CDKL2,CHEK1,CHEK2,CIT,CLK1,CLK2,CLK3,CLK4,CSF1R,CSK,CSNK1A1,CSNK2A1,CSNK2A2
,DAPK1,DAPK2,DAPK3,DCLK1,DCLK2,DCLK3,DDR1,DDR2,DYRK1A,DYRK1B,EGFR,EIF2AK1,EIF2AK2,EIF2AK4,EPHA1,EPHA2,EPHA3,EPHA4,EPHA5,EPHA6,EPHA7,EPHA8,EPHB1,EPHB2,EPHB4,EPHB6,ERBB2,ERBB4,ERN1,FER,FES,FGFR1,FGFR2,F
GFR3,FGR,FLT1,FLT3,FLT4,MTOR,FRK,FYN,GAK,GSK3A,GSK3B,HCK,HIPK2,HIPK3,CILK1,IKBKB,IKBKE,INSR,INSRR,IRAK1,IRAK3,IRAK4,ITK,JAK2,JAK3,SIK3,KIT,LATS1,LCK,LIMK1,LIMK2,LRRK2,LTK,LYN,MAP2K2,MAP2K3,MAP2K5,MAP2
K6,MAP3K1,MAP3K10,MAP3K11,MAP3K12,MAP3K13,MAP3K15,MAP3K2,MAP3K3,MAP3K4,MAP3K6,MAP3K9,MAP4K1,MAP4K2,MAP4K3,MAP4K4,MAP4K5,MAPK10,MAPK13,MAPK14,MAPK15,MAPK4,MAPK7,MAPK9,MAPKAPK5,MARK1,MARK2,MARK3,MARK4,C
LASP1,MAST1,MATK,MELK,MERTK,MINK1,MKNK1,MKNK2,MST1R,MUSK,MYLK,MYLK2,MYLK3,MYLK4,MYO3A,NEK1,NEK11,NEK2,NEK3,NEK4,NEK5,NEK9,NTRK1,NTRK2,NTRK3,NUAK1,NUAK2,OXSR1,PAK1,PAK2,PAK3,PAK4,PAK6,PAK5,CDK16,CDK17,
PDGFRA,PDGFRB,PDPK1,CDK15,PHKG1,PI4KB,PIK3C2B,PIK3C2G,PIK3CD,PIK3CG,PIM1,PIM3,PIP4K2B,PIP4K2C,PKMYT1,PKN1,PKN2,PLK1,PLK2,PLK3,PLK4,PRKAA1,PRKAA2,PRKAB1,PRKAB2,PRKAG1,PRKAG2,PRKAG3,PRKACB,PRKCD,PRKCE,P
RKCG,PRKCI,PRKCQ,PRKD1,PRKG2,PRPF4B,PTK2,PTK2B,PTK6,RAF1,RET,RIOK1,RIOK2,RIOK3,RIPK1,RIPK2,RIPK4,ROCK2,ROS1,RPS6KA1,RPS6KA3,SBK1,SBK3,SGK3,SIK1,SIK2,SLK,SNRK,SRC,SRMS,STK10,STK16,STK17A,STK17B,STK32A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,"Secreted protein","Unclassified protein",Kinase,"Family A G protein-coupled receptor",Hydrolase,"Electrochemical transporter",Transferase,Phosphodiesterase,Oxi
doreductase,Protease,"Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Phosphodiesterase 5","Cysteine protease","TK protein kinase group","Nucleotide-lik
e receptor (family A GPCR)","SLC28 and SLC29 families of nucleoside transporters","Phosphodiesterase 5A","Cysteine protease CA clan","AGC protein kinase group","Atypical protein kinase group","CAMK pr
otein kinase group","STE protein kinase group","Other protein kinase group","TKL protein kinase group","CMGC protein kinase group","CK1 protein kinase group","Tyrosine protein kinase Syk family","Tyro
sine protein kinase VEGFR family","Adenosine receptor","SLC29 Facilitative nucleoside transporter family","Cysteine protease C1A family","Tyrosine protein kinase Abl family","AGC protein kinase RSK fa
mily","Tyrosine protein kinase JakA family","Tyrosine protein kinase Met family","CAMK protein kinase CAMK1 family","STE protein kinase STE20 family","AGC protein kinase PKA family","Tyrosine protein 
kinase Tec family","CAMK protein kinase unique family","Other protein kinase NKF4 family","Other protein kinase ULK family","AGC protein kinase NDR family","Other protein kinase IKK family","Tyrosine 
protein kinase Tie family","TKL protein kinase LISK family","TKL protein kinase STKR family","Other protein kinase TLK family","Tyrosine protein kinase Ack family","TKL protein kinase MLK family","CAM
K protein kinase TSSK family","Other protein kinase TTK family","Tyrosine protein kinase Axl family","Other protein kinase WEE family","Tyrosine protein kinase Src family","STE protein kinase STE11 fa
mily","Other protein kinase NAK family","Atypical protein kinase ABC1 family","TKL protein kinase RIPK family","Other protein kinase AUR family","TKL protein kinase RAF family","CAMK protein kinase CA
MK2 family","Other protein kinase CAMKK family","CMGC protein kinase CDK family","AGC protein kinase DMPK family","CMGC protein kinase CDKL family","CAMK protein kinase RAD53 family","CMGC protein kin
ase CLK family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Csk family","CK1 protein kinase CK1 family","Other protein kinase CK2 family","CAMK protein kinase DAPK family","CAMK pr
otein kinase DCAMK1 family","Tyrosine protein kinase DDR family","CMGC protein kinase DYRK family","Tyrosine protein kinase EGFR family","Other protein kinase PEK family","Tyrosine protein kinase Eph 
family","Tyrosine protein kinase Fer family","Tyrosine protein kinase FGFR family","Atypical protein kinase PIKK family","CMGC protein kinase GSK family","CMGC protein kinase RCK family","Tyrosine pro
tein kinase InsR family","TKL protein kinase IRAK family","TKL protein kinase LRRK family","Tyrosine protein kinase Alk family","STE protein kinase STE7 family","CMGC protein kinase MAPK family","CAMK
 protein kinase MAPKAPK family","AGC protein kinase MAST family","Tyrosine protein kinase Musk family","CAMK protein kinase MLCK family","Other protein kinase NEK family","Tyrosine protein kinase Trk 
family","AGC protein kinase PDK1 subfamily","CAMK protein kinase PHk family","CAMK protein kinase PIM family","AGC protein kinase PKN family","Other protein kinase PLK family","AGC protein kinase PKC 
family","CAMK protein kinase PKD family","AGC protein kinase PKG family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Ret family","Atypical protein kinase RIO family","Tyrosine protei
n kinase Sev family","Other protein kinase NKF1 family","AGC protein kinase SGK family","AGC protein kinase YANK family","AGC protein kinase RSK subfamily","CAMK protein kinase NIM1 subfamily","STE pr
otein kinase YSK subfamily","STE protein kinase MST subfamily","STE protein kinase FRAY subfamily","STE protein kinase TAO subfamily","TKL protein kinase TESK subfamily","TKL protein kinase STKR Type 
1 subfamily","TKL protein kinase STKR Type 2 subfamily","STE protein kinase MSN subfamily","TKL protein kinase HH498 subfamily","TKL protein kinase MLK subfamily","TKL protein kinase STKR1","Atypical 
protein kinase ABC1-A subfamily","Other protein kinase Meta subfamily","CMGC protein kinase CDC2 subfamily","AGC protein kinase GEK subfamily","CAMK protein kinase CHK1 subfamily","AGC protein kinase 
CRIK subfamily","CMGC protein kinase Dyrk1 subfamily","Other protein kinase HRI","Other protein kinase PKR","Other protein kinase GCN2 subfamily","Atypical protein kinase FRAP subfamily","Tyrosine pro
tein kinase SrcA","CMGC protein kinase HIPK subfamily","CMGC protein kinase MAK","CAMK protein kinase QIK subfamily","TKL protein kinase LIMK subfamily","TKL protein kinase LZK subfamily","STE protein
 kinase ASK","STE protein kinase MEKK2","STE protein kinase KHS subfamily","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase ERK3","CMGC protein kinase ERK5"
,"CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase MARK subfamily","CAMK protein kinase MELK subfamily","CAMK protein kinase MNK subfamily","STE protein kinase NinaC subfamily","Other prote
in kinase Nek11","Other protein kinase Nek1","CAMK protein kinase NuaK subfamily","STE protein kinase PAKA subfamily","STE protein kinase PAKB subfamily","CMGC protein kinase TAIRE subfamily","CMGC pr
otein kinase PCTAIRE","CMGC protein kinase PFTAIRE","Other protein kinase PLK2","CAMK protein kinase AMPK subfamily","AGC protein kinase PKC delta subfamily","AGC protein kinase PKC eta subfamily","AG
C protein kinase PKC alpha subfamily","AGC protein kinase PKC iota subfamily","Atypical protein kinase RIO1 subfamily","Atypical protein kinase RIO2 subfamily","Atypical protein kinase RIO3 subfamily"
,"AGC protein kinase ROCK subfamily","STE protein kinase SLK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Receptors,Enzymes,Transporters,"Catalytic receptors","G protein-coupled receptors","Endocannabinoid turnover","SLC superfamily of solute carriers","UDP glucuronosyltransferases (UGT)","Cyclic nucleot
ide turnover/signalling","Eicosanoid turnover","Peptidases and proteinases","Kinases (EC 2.7.x.x)","Receptor kinases","Adenosine receptors","<i>N</i>-Acylethanolamine turnover","SLC28 and SLC29 famili
es of nucleoside transporters",Phosphodiesterases,3',"5'-cyclic nucleotide (PDEs)",Lipoxygenases,"CA: Cysteine (C) Peptidases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CAMK: Calcium/calmodul
in-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","Lipid modifying kinases","TK:
 Tyrosine kinase","SLC29 family","C1: Papain","RSK family","ABC1 family","CAMK-like (CAMKL) family","STE20 family","Protein kinase A (PKA) family","CAMK-unique family","Other protein kinases","NDR fam
ily","TKL: Tyrosine kinase-like","Testis specific kinase (TSSK) family","CAMK1 family","CAMK2 family","CASK family","Cyclin-dependent kinase (CDK) family","DMPK family","Cyclin-dependent kinase-like (
CDKL) family","CLK family","Casein kinase 1 (CK1) family","Death-associated kinase (DAPK) family","DCAMKL family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Phosph
atidyl inositol 3' kinase-related kinases (PIKK) family","Glycogen synthase kinase (GSK) family","RCK family","STE7 family","STE11 family","Mitogen-activated protein kinases (MAP kinases)","MAPK-Activ
ated Protein Kinase (MAPKAPK) family","MAST family","Myosin Light Chain Kinase (MLCK) family","PDK1 family","Phosphorylase kinase (PHK) family","1-phosphatidylinositol 4-kinase family","Phosphatidylin
ositol-4-phosphate 3-kinase family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","PIM family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase N (P
KN) family","Protein kinase C (PKC) family","Protein kinase D (PKD) family","Protein kinase G (PKG) family","RIO family","SGK family","YANK family","Non-receptor tyrosine kinases (nRTKs)","Receptor ty
rosine kinases (RTKs)","RSK subfamily","ABC1-B subfamily","NIM1 subfamily","YSK subfamily","MST subfamily","NKF4 family","Unc-51-like kinase (ULK) family","FRAY subfamily","TAO subfamily","IKK family"
,"LIM domain kinase (LISK) family","Receptor serine/threonine kinase (RSTK) family","Tousled-like kinase (TLK) family","MSN subfamily","Mixed Lineage Kinase (MLK) family","TTK family","WEE family","ST
E20 subfamily","NAK family","Receptor interacting protein kinase (RIPK) family","Aurora kinase (Aur) family","Numb-associated kinase (NAK) family","RAF family","CAMKK family","CDK1 subfamily","GEK sub
family","CDK4 subfamily","CHK1 subfamily","Other DMPK family kinases","Casein kinase 2 (CK2) family","Dyrk1 subfamily","PEK family","IRE family","FRAP subfamily","GSK subfamily","HIPK subfamily","Inte
rleukin-1 receptor-associated kinase (IRAK) family","QIK subfamily","Leucine-rich repeat kinase (LRRK) family","KHS subfamily","JNK subfamily","p38 subfamily","Erk7 subfamily","ERK subfamily","MAPKAPK
 subfamily","MARK subfamily","MELK subfamily","MKN subfamily","NinaC subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","NuaK subfamily","PAKA subfamily","PAKB subfamily","TAIRE 
subfamily","Polo-like kinase (PLK) family","AMPK subfamily","Delta subfamily","Eta subfamily","Alpha subfamily","Iota subfamily","PRP4 subfamily","RIO1 subfamily","RIO2 subfamily","RIO3 subfamily","Rh
o kinase","NKF1 family","SLK subfamily","SNRK subfamily","Syk family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Janus kinase (JakA) family","Type X RTKs: 
HGF (hepatocyte growth factor) receptor family","Tec family","Type XII RTKs: TIE family of angiopoietin receptors","TESK subfamily","Type I receptor serine/threonine kinases","Type II receptor serine/
threonine kinases","Ack family","HH498 subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Src family","MLK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor f
amily","Meta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Csk family","Type XVI RTKs: DDR (collagen receptor) family","Type I RTKs: ErbB (epidermal growth factor) receptor family
","Other PEK family kinases","GCN2 subfamily","Type XIII RTKs: Ephrin receptor family","Fer family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type II RTKs: Insulin receptor family
","LIMK subfamily","LZK subfamily","Type IX RTKs: MuSK","Type VII RTKs: Neurotrophin receptor/Trk family","Fak family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction",Metabolism,"Transport of small molecules",Hemostasis,"Immune System","Neuronal System","Developmental Biology","Programmed Cell Death","Cell Cycle","Cell-Cell communicat
ion","Cellular responses to external stimuli",Autophagy,"Vesicle-mediated transport","Gene expression (Transcription)","DNA Repair","Extracellular matrix organization","Metabolism of proteins","Organe
lle biogenesis and maintenance","Metabolism of RNA","Circadian Clock","Infectious disease","Signaling by Receptor Tyrosine Kinases","Signaling by GPCR","Metabolism of lipids","SLC-mediated transmembra
ne transport","Diseases of metabolism","Platelet homeostasis","Adaptive Immune System","Transmission across Chemical Synapses","Cytokine Signaling in Immune system","Nervous system development",Apopto
sis,Mitotic,"Signaling by Hippo","Innate Immune System","MAPK family signaling cascades","Cell junction organization","Diseases of signal transduction by growth factor receptors and second messengers"
,"Cellular responses to stress",Macroautophagy,"Signaling by Hedgehog","Cell Cycle Checkpoints","Membrane Trafficking","Signaling by NODAL","RNA Polymerase II Transcription","Signaling by TGFB family 
members","Miscellaneous transport and binding events","DNA Double-Strand Break Repair","Signaling by Rho GTPases","Non-integrin membrane-ECM interactions","Unfolded Protein Response (UPR)","Intracellu
lar signaling by second messengers","Signaling by Non-Receptor Tyrosine Kinases","Cilium Assembly","Cell surface interactions at the vascular wall","ECM proteoglycans","Metabolism of carbohydrates","D
eath Receptor Signalling","rRNA processing","Ion channel transport","Leishmania infection","Signaling by VEGF","GPCR ligand binding","Fatty acid metabolism","Transport of vitamins",nucleosides,"and re
lated molecules","Metabolic disorders of biological oxidation enzymes","Nitric oxide stimulates guanylate cyclase","Biosynthesis of specialized proresolving mediators (SPMs)","Class I MHC mediated ant
igen processing & presentation","SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmission","Interferon Signaling","Axon guidance","Apoptotic execution phase","Mitotic G2-G
2/M phases","Signaling by Interleukins","M Phase","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling","Cell-extracellular matrix interactions","Signaling by TGF-beta Receptor Complex in Cancer","Cel
lular Senescence","Fc epsilon receptor (FCERI) signaling","Selective autophagy","Hedgehog 'on' state","G2/M Checkpoints","TCR signaling","Clathrin-mediated endocytosis","Regulation of signaling by NOD
AL","Generic Transcription Pathway","Signaling by BMP","Phospholipid metabolism","Signaling by NTRKs","Regulation of mitotic cell cycle","Mitotic G1 phase and G1/S transition","Homology Directed Repai
r","RHO GTPase Effectors","Oncogenic MAPK signaling","Signaling by WNT in cancer","Caspase activation via extrinsic apoptotic signalling pathway","GPCR downstream signalling","Response of EIF2AK1 (HRI
) to heme deficiency","Influenza Infection","Response of EIF2AK4 (GCN2) to amino acid deficiency","IRE1alpha activates chaperones","Signaling by SCF-KIT","Signaling by FGFR in disease","Signaling by I
nsulin receptor","PIP3 activates AKT signaling","HIV Infection","trans-Golgi Network Vesicle Budding","Signaling by KIT in disease","Signaling by PTK6","MAPK6/MAPK4 signaling","Anchoring of the basal 
body to the plasma membrane","Signaling by ERBB2","Signaling by FGFR","Signaling by MST1","Signaling by PDGFR in disease","Glycogen metabolism","FLT3 signaling in disease","DAG and IP3 signaling","Fcg
amma receptor (FCGR) dependent phagocytosis","p75 NTR receptor-mediated signalling","Sphingolipid metabolism","rRNA processing in the nucleus and cytosol","Stimuli-sensing channels","Neutrophil degran
ulation","Leishmania parasite growth and survival","VEGFA-VEGFR2 Pathway","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Transport of nucleosides and free purine and pyrimidine 
bases across the plasma membrane","Defective UGT1A1 causes hyperbilirubinemia","cGMP effects","Biosynthesis of DPA-derived SPMs","Antigen processing-Cross presentation","SARS-CoV-1 Infection","Parasit
e infection","Activation of NMDA receptors and postsynaptic events","Interferon alpha/beta signaling","Antiviral mechanism by IFN-stimulated genes","Semaphorin interactions","Apoptotic cleavage of cel
lular proteins","G2/M Transition",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Mitotic Metaphase and Anaphase","Toll Like Receptor 4 (TLR4) Cascade","RAF/MAP kinase cascade","Regulation of cyto
skeletal remodeling and cell spreading by IPP complex components","Loss of Function of SMAD2/3 in Cancer","Oxidative Stress Induced Senescence","FCERI mediated Ca+2 mobilization",Mitophagy,"G2/M DNA d
amage checkpoint","Generation of second messenger molecules","Cargo recognition for clathrin-mediated endocytosis","Signaling by ROBO receptors","Transcriptional Regulation by TP53","Transcriptional r
egulation by RUNX1","PI Metabolism","Signaling by NTRK1 (TRKA)","APC/C-mediated degradation of cell cycle proteins","G1 Phase","HDR through Homologous Recombination (HRR) or Single Strand Annealing (S
SA)","RHO GTPases activate CIT","Transcriptional Regulation by VENTX","Signaling by RAS mutants","Signaling by AMER1 mutants","Caspase activation via Dependence Receptors in the absence of ligand","G0
 and Early G1","G alpha (q) signalling events","NS1 Mediated Effects on Host Pathways","EPH-Ephrin signaling","Signaling by FGFR1 in disease","Signaling by FGFR2 in disease","Signaling by FGFR3 in dis
ease","VEGF ligand-receptor interactions","Insulin receptor signalling cascade","PTEN Regulation","Host Interactions of HIV factors","Golgi Associated Vesicle Biogenesis","Negative regulation of the P
I3K/AKT network","Toll Like Receptor 5 (TLR5) Cascade","Toll Like Receptor 2 (TLR2) Cascade","Interleukin-2 family signaling","Drug resistance of KIT mutants","PTK6 promotes HIF1A stabilization","Inte
rleukin-1 family signaling","Downregulation of ERBB2 signaling","Signaling by FGFR4","RHO GTPases activate PAKs","Mitotic Prophase","Signaling by NTRK3 (TRKC)","Drug resistance of PDGFR mutants","Glyc
ogen breakdown (glycogenolysis)","Signaling by FLT3 ITD and TKD mutants","RHO GTPases activate PKNs","CaM pathway","Role of phospholipids in phagocytosis","Glutamate binding","activation of AMPA recep
tors and synaptic plasticity","p75NTR signals via NF-kB","G alpha (i) signalling events","Sphingolipid de novo biosynthesis","RET signaling","Major pathway of rRNA processing in the nucleolus and cyto
sol","PTK6 Down-Regulation","Anti-inflammatory response favouring Leishmania parasite infection","VEGFR2 mediated cell proliferation","Nucleotide-like (purinergic) receptors","Biosynthesis of DPAn-3 S
PMs","Endosomal/Vacuolar pathway","Attachment and Entry","Leishmania phagocytosis","Post NMDA receptor activation events","Regulation of IFNA signaling","ISG15 antiviral mechanism","Sema4D in semaphor
in signaling","Centrosome maturation","Mitotic Anaphase","MyD88-independent TLR4 cascade","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Receptor Mediated Mitophagy","Chk1/Chk2(Cds1) mediated inac
tivation of Cyclin B:Cdk1 complex","Role of ABL in ROBO-SLIT signaling","Regulation of TP53 Activity","RUNX1 regulates transcription of genes involved in BCR signaling","Synthesis of PIPs at the plasm
a membrane","Signalling to ERKs","Assembly and cell surface presentation of NMDA receptors","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Cyclin D associated events i
n G1","HDR through Homologous Recombination (HRR)","Signaling downstream of RAS mutants","Truncations of AMER1 destabilize the destruction complex","Gastrin-CREB signalling pathway via PKC and MAPK","
Inhibition of PKR","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","CRMPs in Sema3A signaling","FGFR1 mutant receptor activation","FGFR2 mutant receptor activation","Signaling b
y FGFR3 point mutants in cancer","VEGF binds to VEGFR leading to receptor dimerization","IRS-mediated signalling","Regulation of PTEN stability and activity","The role of Nef in HIV-1 replication and 
disease pathogenesis","SARS-CoV-1 Genome Replication and Transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","MyD88 cascade initiated on plasma membrane","Toll Like Receptor TLR6:TLR2 Casc
ade","Interleukin-15 signaling","Dasatinib-resistant KIT mutants","Signalling to ERK5","Interleukin-1 signaling","Negative regulation of FGFR4 signaling","Nuclear Envelope Breakdown","Activation of TR
KA receptors","Activated NTRK3 signals through PI3K","Ephrin signaling","Activation of RAC1","Imatinib-resistant PDGFR mutants","Synthesis of PIPs at the Golgi membrane","Interleukin receptor SHC sign
aling","STAT5 activation downstream of FLT3 ITD mutants","Cyclin A/B1/B2 associated events during G2/M transition","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KL
K2 and KLK3","Calmodulin induced events","Trafficking of AMPA receptors","p75NTR recruits signalling complexes","Visual phototransduction","RAS processing","Interleukin-2 signaling","Negative regulati
on of MAPK pathway","FCGR3A-mediated IL10 synthesis","Adenosine P1 receptors","Biosynthesis of DPAn-3-derived 13-series resolvins","FCGR3A-mediated phagocytosis","CREB1 phosphorylation through NMDA re
ceptor-mediated activation of RAS signaling","Sema4D mediated inhibition of cell attachment and migration","Loss of proteins required for interphase microtubule organization from the centrosome","Sepa
ration of Sister Chromatids","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","Activation of RAC1 downstream of NMDARs","A
ctivation of AMPK downstream of NMDARs","APC/C:Cdc20 mediated degradation of mitotic proteins","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","EGFR Transa
ctivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","FGFR3 mutant
 receptor activation","PI3K Cascade","Nef and signal transduction","Replication of the SARS-CoV-1 genome","MAP kinase activation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Nef-mediates 
down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53 Activity through Acetylation","Signalling to RAS","Spry regulation of FGF signaling","Activation 
of NIMA Kinases NEK9",NEK6,NEK7,"NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","PKA-mediated phosphorylation of CREB","Trafficking of GluR2-containing AMPA receptors
","The phototransduction cascade","Negative feedback regulation of MAPK pathway","RSK activation","Loss of Nlp from mitotic centrosomes","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","ARMS-me
diated activation","Ras activation upon Ca2+ influx through NMDA receptor","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Presynaptic phase 
of homologous DNA pairing and strand exchange","Regulation of TP53 Degradation","Signaling by activated point mutants of FGFR3","IKK complex recruitment mediated by RIP1","activated TAK1 mediates p38 
MAPK activation","Nef Mediated CD4 Down-regulation","Frs2-mediated activation","PI5P Regulates TP53 Acetylation","MAPK targets/ Nuclear events mediated by MAP kinases","p38MAPK events","PKA activation
",Inactivation,"recovery and regulation of the phototransduction cascade","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Activation of the AP-1 family of transcription factors","ERK/MAPK targ
ets","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","ERKs are inactivated"}

> <broad_targets>
{SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{Fostamatinib,901119-35-5,901119355,"Fostamatinib (R788)",R788,Tavalisse,UNII-SQ8A3S5101,UNIISQ8A3S5101,Fostamatinib(R788),"R-788 Free acid","R788 Free acid","R 788","R788 FREE ACID","R-935788 Free ac
id","R935788 Free acid",R-788,"R935788 FREE ACID",SQ8A3S5101,R7935788,Fostamatinib/R788,"R788 compound",Fostama,T6115,S2625}

> <pdid>
PD010914

> <targets>
{Syk,FLT3}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11671467}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    6.9868   -0.4543    0.0000 O   0  0
    5.6877    0.2956    0.0000 C   0  0
    5.3046   -1.1546    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    4.2375    0.6788    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
    5.6777    1.7931    0.0000 C   0  0  2  0  0  0
    4.3736    2.5343    0.0000 C   0  0
    4.3635    4.0343    0.0000 C   0  0
    5.6575    4.7930    0.0000 C   0  0
    6.9616    4.0518    0.0000 C   0  0
    6.9716    2.5518    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  2  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 25  2  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22351

> <plate>
PLATE 005

> <well>
E10

> <supplier_cmpd_name>
Cobimetinib

> <ctcr_id>
8366

> <supplier_cmpd_id>
T3623

> <smiles>
OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4

> <pd_targets>
{MAP2K2,MAP2K1,MAP2K7,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","TKL protein kinase group","STE protein kinase STE7 family","TKL protein kinase RAF family"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","Receptor kinases","STE7 family","TKL: Tyrosine kinase-like","RAF f
amily"}

> <pathway_reactome>
{"Signal Transduction","Immune System","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Signaling by NTRKs","Toll-like Receptor Cascades","Signaling by NTRK1 (TRKA)","Toll Like Recepto
r 5 (TLR5) Cascade","Signalling to ERKs","MyD88 cascade initiated on plasma membrane","Prolonged ERK activation events","MAP kinase activation","Frs2-mediated activation","JNK (c-Jun kinases) phosphor
ylation and  activation mediated by activated human TAK1","ARMS-mediated activation"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Cobimetinib,934660-93-2,934660932,GDC-0973,GDC0973,XL518,Cotellic,Xl-518,Xl518,"GDC 0973",RG7420,"RG 7420",UNII-ER29L26N1X,UNIIER29L26N1X,"XL 518","Cobimetinib (GDC-0973, RG7420)","Cobimetinib (GDC09
73, RG7420)",ER29L26N1X,C21H21F3IN3O2,CHEMBL2146883,EUI,"Cobimetinib Butyrate",934660-94-3,934660943,"Cobimetinib (USAN:INN)",T3623,768068}

> <pdid>
PD009336

> <targets>
{MEK1}

> <classes>
{}

> <pubchem_cids>
{16222096}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 44 48  0  0  0  0            999 V2000
    5.1250    4.3735    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    5.6608    1.8315    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.1651   -1.2500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5970   -1.9949    0.0000 F   0  0
   -0.0128   -6.0039    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 O   0  0
   -7.7986    2.9880    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.9493    1.2353    0.0000 C   0  0
    7.4450    1.1225    0.0000 C   0  0
    8.0952   -0.2293    0.0000 C   0  0
    7.2495   -1.4682    0.0000 C   0  0
    5.7538   -1.3554    0.0000 C   0  0
    9.5915   -0.3453    0.0000 N   0  0
   10.2401   -1.6988    0.0000 C   0  0
    9.3923   -2.9362    0.0000 O   0  0
   11.7364   -1.8148    0.0000 N   0  0
   12.3850   -3.1682    0.0000 O   0  0
   13.8805   -3.2842    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  8  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 18 24  1  0
 12 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
  6 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22352

> <plate>
PLATE 005

> <well>
E11

> <supplier_cmpd_name>
Relugolix

> <ctcr_id>
13573

> <supplier_cmpd_id>
T3630

> <smiles>
CN(C)Cc1c(sc2c1c(=O)n(c(=O)n2Cc1c(cccc1F)F)c1nnc(cc1)OC)c1ccc(cc1)NC(=O)NOC

> <pd_targets>
{GNRHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","GnRH receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Gonadotrophin-releasing hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hormone ligand-binding receptors"}

> <broad_targets>
{}

> <broad_moa>
{"gonadotropin releasing factor hormone receptor antagonist"}

> <synonyms>
{Relugolix,737789-87-6,737789876,TAK-385,TAK385,"TAK 385",UNII-P76B05O5V6,UNIIP76B05O5V6,CHEMBL1800159,P76B05O5V6,"Relugolix (USAN:INN)",Orgovyx,TAK-385/TAK385,TAK385/TAK385,"Relugolix (JAN/INN)",Relu
golix(TAK-385),Relugolix(TAK385),SCHEMBL778416,GTPL5586,C29H27F2N7O5S,DTXSID40224167,AMY27916,BCP21587,T3630}

> <pdid>
PD051359

> <targets>
{GNRHR,GnRH Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{10348973}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.5608   -2.8298    0.0000 C   0  0
    5.2526   -1.3618    0.0000 N   0  0
    3.8990   -0.7455    0.0000 C   0  0
    4.0317    0.7359    0.0000 N   0  0
    5.4979    1.0528    0.0000 N   0  0
    6.2524   -0.2436    0.0000 C   0  0
    7.7447   -0.3952    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0141   -5.9954    0.0000 C   0  0
    1.3157   -6.7409    0.0000 N   0  0
   -5.1828   -6.0130    0.0000 Cl  0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  3  0
 19 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22353

> <plate>
PLATE 005

> <well>
F2

> <supplier_cmpd_name>
Doravirine

> <ctcr_id>
12511

> <supplier_cmpd_id>
T3632

> <smiles>
Cn1c(n[nH]c1=O)Cn1ccc(c(c1=O)Oc1cc(cc(c1)C#N)Cl)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"non-nucleoside reverse transcriptase inhibitor"}

> <synonyms>
{2KW,Doravirine,1338225-97-0,1338225970,MK-1439,MK1439,Pifeltro,UNII-913P6LK81M,UNII913P6LK81M,"Doravirine (MK-1439)","Doravirine (MK1439)",913P6LK81M,"Doravirine (USAN:INN)",4ncg,"Pifeltro (TN)","MK 
1439","Doravirine, MK-1439","Doravirine, MK1439","Doravirine; MK-1439","Doravirine; MK1439",MK-1439(Doravirine),MK1439(Doravirine),C17H11ClF3N5O3,Doravir,T3632}

> <pdid>

> <targets>
{HIV-1,HIV,Reverse Transcriptase}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{58460047}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6197    2.6975    0.0000 C   0  0
   13.0828    2.3667    0.0000 F   0  0
   11.1751    4.1301    0.0000 F   0  0
   12.6379    3.7990    0.0000 F   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0030    3.2314    0.0000 C   0  0
    1.3039    3.9799    0.0000 C   0  0
    1.3069    5.4799    0.0000 O   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 N   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 15  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22354

> <plate>
PLATE 005

> <well>
F3

> <supplier_cmpd_name>
Crenigacestat

> <ctcr_id>
6188

> <supplier_cmpd_id>
T3633

> <smiles>
CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2ncccc2c3ccccc13

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"notch signaling inhibitor"}

> <synonyms>
{SCHEMBL22694921,AK171364,FT-0699353,FT0699353,T3633,S7169,Crenigacestat,LY3039478}

> <pdid>
PD056674

> <targets>
{Gamma-secretase,Notch,³-secretase}

> <classes>
{Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{78044267}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    3.8934   -5.2570    0.0000 C   0  0  2  0  0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -5.2141   -7.4949    0.0000 Cl  0  0
   -2.6108   -6.0040    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    7.7905   -6.0071    0.0000 C   0  0
    2.5944   -6.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 22 28  1  0
 11 29  1  0
 29 30  1  0
  3 31  1  0
  1 32  1  1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22355

> <plate>
PLATE 005

> <well>
F4

> <supplier_cmpd_name>
AZD3759

> <ctcr_id>
11537

> <supplier_cmpd_id>
T3659

> <smiles>
[C@H]1(CN(CCN1C(=O)Oc1c(cc2c(c1)c(ncn2)Nc1c(c(ccc1)Cl)F)OC)C)C

> <pd_targets>
{SRC,EGFR,ERBB2,ERBB3,ERBB4,KCNH2,KDR,DRD2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Kinase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Protein Kinase","Potassium channels","Small molecule receptor (family A GPCR)","TK p
rotein kinase group","Voltage-gated potassium channel","Monoamine receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Dopamine 
receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","G protein-coupled receptors","Receptor kinases","Potassium channels","Dopamine receptors","TK: Tyrosine kinase","Voltage-g
ated potassium channels","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by Receptor Tyrosine Kinases","Cardiac conduction","Signaling by GPCR","Signaling by NTRKs","Phase 3 - rapid repolarisation","Signaling by VEGF",
"GPCR ligand binding","GPCR downstream signalling","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Signalling to ERKs","VEGFR
2 mediated cell proliferation","Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to RAS","Dopamine receptors","EGFR Transactivation by Gastrin","p38MAPK e
vents"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{AZD3759,1626387-80-1,1626387801,AZD-3759,zorifertinib,"AZD 3759",UNII-67SX9H68W2,UNII67SX9H68W2,CHEMBL3623290,67SX9H68W2,SCHEMBL16010006,GTPL10456,EX-A720,EXA720,AMY10302,BDBM50123453,MFCD29058564,NS
C788121,NSC800978,s7971,AKOS027327321,ZINC221149242,CCG-269329,CCG269329,CS-5029,CS5029,DB14795,NS,T4249,T3659,"AZD3759 hydrochloride"}

> <pdid>
PD012284

> <targets>
{EGFR,"EGFR (exon 19Del)","EGFR (L858R)","EGFR (WT)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{78209992}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.9105   -6.2349    0.0000 C   0  0
    4.0312   -5.2378    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 S   0  0
    6.2484   -4.2507    0.0000 N   0  0
    5.4984   -5.5497    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.3288    3.0429    0.0000 F   0  0
   -7.0519    0.4599    0.0000 F   0  0
   -7.9359    1.6715    0.0000 F   0  0
   -1.6196    3.9767    0.0000 C   0  0
   -0.1955    3.5054    0.0000 F   0  0
   -1.9229    5.4457    0.0000 F   0  0
   -0.4992    4.9741    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22356

> <plate>
PLATE 005

> <well>
F5

> <supplier_cmpd_name>
YM-58483

> <ctcr_id>
13098

> <supplier_cmpd_id>
T3651

> <smiles>
Cc1c(snn1)C(=O)Nc1ccc(cc1)n1c(cc(n1)C(F)(F)F)C(F)(F)F

> <pd_targets>
{TRPM4,TRPC3,TRPC5,ORAI1,STIM1}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Other ion channel","Transient receptor potential channel","Miscellaneous ion channel","Ca2+ release-activated Ca2+ channel family"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Other ion channels","Transient Receptor Potential channels","Store-operated ion channels","Orai channels"}

> <pathway_reactome>
{"Transport of small molecules","Developmental Biology",Hemostasis,"Ion channel transport","Nervous system development","Platelet homeostasis","Stimuli-sensing channels","Axon guidance","Platelet calc
ium homeostasis","TRP channels","Netrin-1 signaling","Elevation of cytosolic Ca2+ levels","Role of second messengers in netrin-1 signaling"}

> <broad_targets>
{TRPC3,TRPC5,TRPM4}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{M5848,btp2,YM-58483,YM58483,223499-30-7,223499307,"CRAC Channel Inhibitor, BTP2","YM 58483",BTP-2,BTP2,CHEMBL262766,"YM-58483 (BTP2)","YM58483 (BTP2)",Maybridge3_006679,Maybridge3006679,Maybridge3-00
6679,"Maybridge3 006679",SCHEMBL676045,GTPL2438,AOB3643,DTXSID50274370,HMS1449P13,HMS3648I22,HMS3886H10,ZINC591398,BCP19298,EX-A2467,EXA2467,BDBM50204544,CC,T3651}

> <pdid>
PD015682

> <targets>
{SOCE}

> <classes>
{Others}

> <pubchem_cids>
{2455}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 14 13  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0  1  0  0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  5
    2.5981    1.5000    0.0000 O   0  0
    2.5981   -1.5000    0.0000 O   0  0
    5.0987    0.3764    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  5  8  1  0
  3  9  1  1
  9 10  2  0
  9 11  1  0
  2 12  1  1
  1 13  1  6
M  CHG  2  11  -1  14   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22357

> <plate>
PLATE 005

> <well>
F6

> <supplier_cmpd_name>
Sodium Glucuronic Acid

> <ctcr_id>
13305

> <supplier_cmpd_id>
T3611

> <smiles>
[C@@H]1([C@@H]([C@@H](OC([C@@H]1O)O)C(=O)[O-])O)O.[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"sodium glucuronic acid",U-62066(SPIRADOLINEMESYLATE)K-OPIOIDAGONIST,U62066(SPIRADOLINEMESYLATE)KOPIOIDAGONIST,T3611,T5068,"Sodium Glucuronic Acid","D(+)-Glucuronic acid sodium salt monohydrate"}

> <pdid>
PD051592

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{23664048}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 57 59  0  0  1  0            999 V2000
   32.0365    1.1461    0.0000 Cl  0  0
    2.5981   -1.5000    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 N   0  0
    1.3786    3.8595    0.0000 C   0  0
    1.8371    5.2877    0.0000 C   0  0
    3.3371    5.2929    0.0000 C   0  0
    3.8056    3.8680    0.0000 C   0  0
    5.2310    3.4009    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   17.3838    0.7589    0.0000 O   0  0
   16.7735   -0.6113    0.0000 C   0  0
   15.2835   -0.7687    0.0000 C   0  0  1  0  0  0
   14.2816    0.3476    0.0000 O   0  0
   12.9292   -0.2713    0.0000 C   0  0  2  0  0  0
   13.0648   -1.7523    0.0000 C   0  0
   14.5315   -2.0665    0.0000 C   0  0  2  0  0  0
   15.1394   -3.4378    0.0000 O   0  0
   11.6295    0.4791    0.0000 N   0  0
   11.6295    1.9791    0.0000 C   0  0
   10.3305    2.7291    0.0000 C   0  0
    9.0314    1.9791    0.0000 C   0  0
    7.7324    2.7291    0.0000 O   0  0
    9.0315    0.4791    0.0000 N   0  0
   10.3305   -0.2709    0.0000 C   0  0
   10.3305   -1.7709    0.0000 O   0  0
   10.3305    4.2299    0.0000 C   0  0
   11.6290    4.9808    0.0000 F   0  0
    9.0312    4.9795    0.0000 F   0  0
   10.3298    5.7299    0.0000 F   0  0
   29.5362    0.7589    0.0000 O   0  0
   28.9259   -0.6113    0.0000 C   0  0
   27.4359   -0.7687    0.0000 C   0  0  1  0  0  0
   26.4340    0.3476    0.0000 O   0  0
   25.0816   -0.2713    0.0000 C   0  0  2  0  0  0
   25.2172   -1.7523    0.0000 C   0  0
   26.6839   -2.0665    0.0000 C   0  0  2  0  0  0
   27.2918   -3.4378    0.0000 O   0  0
   23.7819    0.4791    0.0000 N   0  0
   23.7819    1.9791    0.0000 C   0  0
   22.4829    2.7291    0.0000 C   0  0
   21.1838    1.9791    0.0000 C   0  0
   19.8848    2.7291    0.0000 O   0  0
   21.1838    0.4791    0.0000 N   0  0
   22.4829   -0.2709    0.0000 C   0  0
   22.4829   -1.7709    0.0000 O   0  0
   22.4829    4.2299    0.0000 C   0  0
   23.7814    4.9808    0.0000 F   0  0
   21.1836    4.9795    0.0000 F   0  0
   22.4821    5.7299    0.0000 F   0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 17  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  1
 22 26  1  6
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 32 33  2  0
 28 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 38 39  1  0
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 40  1  0
 44 45  1  1
 42 46  1  6
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 46  1  0
 52 53  2  0
 48 54  1  0
 54 55  1  0
 54 56  1  0
 54 57  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22358

> <plate>
PLATE 005

> <well>
F7

> <supplier_cmpd_name>
TAS-102

> <ctcr_id>
13692

> <supplier_cmpd_id>
T3658

> <smiles>
Cl.Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O.OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F.OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS10,CCG-270546,CCG270546,CS-6322,CS6322,HY-16478,HY16478,"Tipiracil hydrochloride-trifluridine(1:2)","Tipiracil hydrochloridetrifluridine(1:2)",2300074-31-9,2300074319,T3658,TAS-102}

> <pdid>
PD007314

> <targets>
{"DNA/RNA Synthesis"}

> <classes>
{"DNA Damage/DNA Repair"}

> <pubchem_cids>
{10373441}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    4.5251   -7.2514    0.0000 P   0  0  1  0  0  0
    5.4122   -6.0418    0.0000 O   0  0
    3.9196   -5.8781    0.0000 O   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0  2  0  0  0
    3.9511   -0.8815    0.0000 C   0  0  2  0  0  0
    2.8177    0.1010    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0  2  0  0  0
    6.4451   -1.8434    0.0000 O   0  0
    5.3823   -0.4323    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    3.6392   -8.4629    0.0000 O   0  0
    2.1469   -8.3023    0.0000 C   0  0
    1.2597   -9.5119    0.0000 C   0  0
   -0.2313   -9.3484    0.0000 C   0  0
   -0.8353   -7.9754    0.0000 C   0  0
    0.0518   -6.7658    0.0000 C   0  0
    1.5429   -6.9293    0.0000 C   0  0
    6.0168   -7.4163    0.0000 N   0  0
    6.6207   -8.7902    0.0000 C   0  0  2  0  0  0
    8.1125   -8.9551    0.0000 C   0  0
    9.0003   -7.7461    0.0000 O   0  0
    8.7164  -10.3291    0.0000 O   0  0
   10.2082  -10.4940    0.0000 C   0  0
   10.8118  -11.8672    0.0000 C   0  0
   11.0960   -9.2849    0.0000 C   0  0
    5.7329   -9.9993    0.0000 C   0  0
  1  2  2  0
  1  3  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  5  1  0
 10 11  1  6
  8 12  1  0
  7 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 19 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  1 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 29 36  1  6
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22359

> <plate>
PLATE 005

> <well>
F8

> <supplier_cmpd_name>
Sofosbuvir

> <ctcr_id>
11242

> <supplier_cmpd_id>
T6676

> <smiles>
[P@@](=O)(OC[C@H]1O[C@H]([C@](F)([C@@H]1O)C)n1ccc(=O)[nH]c1=O)(Oc1ccccc1)N[C@H](C(=O)OC(C)C)C

> <pd_targets>
{NS5B,CYP3A4,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Transferase,"Cytochrome P450","Cytochrome P450 family 3","Cytochrome P450 family 2","Cytochrome P450 family 3A","Cytochrome P450 family 2C","Cytochrome P450 3A4","Cytoch
rome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP3 family","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Disease,Metabolism,"Infectious disease","Metabolism of lipids","Biological oxidations","SARS-CoV Infections","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization o
f compounds","Potential therapeutics for SARS","Biosynthesis of DHA-derived SPMs","Cytochrome P450 - arranged by substrate type","Biosynthesis of maresins",Xenobiotics,"Biosynthesis of maresin-like SP
Ms","CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{antiviral}

> <synonyms>
{SOFOSBUVIR,PSI-7977,PSI7977,SOVALDI,1190307-88-0,1190307880,GS-7977,GS7977,"PSI 7977",UNII-WJ6CA3ZU8B,UNIIWJ6CA3ZU8B,WJ6CA3ZU8B,CHEBI:85083,"Sofosbuvir (USAN:INN)",C22H29FN3O9P,Hepcinat,Hepcvir,Resof
,SoviHep,"HSDB 8226","Sovaldi (TN)","Sofosbuvir (PSI-7977, GS-7977)","Sofosbuvir (PSI7977, GS7977)",S,T6676,Sofosbuvir}

> <pdid>
PD010569

> <targets>
{HCV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{45375808}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
   -1.2149    3.8587    0.0000 O   0  0
   -0.7536    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1300    6.3336    0.0000 O   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6261    6.5033    0.0000 O   0  0
    1.2121    3.8625    0.0000 C   0  0  1  0  0  0
    2.6367    3.3928    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12  5  1  0
 12 13  1  1
  4 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22360

> <plate>
PLATE 005

> <well>
F9

> <supplier_cmpd_name>
Clevudine

> <ctcr_id>
7537

> <supplier_cmpd_id>
T6446

> <smiles>
CC1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)C(=O)NC1=O

> <pd_targets>
{P,TK1}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G1/S Transition","G1/S-Specific Transcription"}

> <broad_targets>
{}

> <broad_moa>
{"DNA polymerase inhibitor"}

> <synonyms>
{D03537,2'-Fluoro-5-methyl-.beta.-L-arabinofuranosyluracil,2'Fluoro5methyl.beta.Larabinofuranosyluracil,Q1100864,Clevudine,163252-36-6,163252366,L-FMAU,LFMAU,Levovir,UNII-IN51MVP5F1,UNIIIN51MVP5F1,"Cl
evudine (Levovir)",IN51MVP5F1,1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)thymine,1(2Deoxy2fluorobetaLarabinofuranosyl)thymine,2'-Fluoro-5-methyl-beta-L-arabinofuranosylur,2'Fluoro5methylbetaLarabinof
uranosylur,S3001}

> <pdid>
PD012672

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{73115}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 22  0  0  1  0            999 V2000
   10.6738   -0.4898    0.0000 Cl  0  5
    5.6730    1.0652    0.0000 N   0  0
    4.2501    0.5904    0.0000 C   0  0
    3.9492   -0.8772    0.0000 C   0  0
    4.9546   -1.9903    0.0000 C   0  0
    4.2067   -3.2906    0.0000 N   0  0
    2.7390   -2.9810    0.0000 C   0  0
    1.6199   -3.9799    0.0000 S   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 F   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.1738   -0.4898    0.0000 H   0  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9  4  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 13  1  0
 20 21  1  0
 21 10  1  0
M  CHG  2   1  -1  22   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22361

> <plate>
PLATE 005

> <well>
F10

> <supplier_cmpd_name>
Nepicastat HCl

> <ctcr_id>
7590

> <supplier_cmpd_id>
T6604

> <smiles>
[Cl-].NCC1=CNC(=S)N1[C@H]2CCc3c(F)cc(F)cc3C2.[H+]

> <pd_targets>
{DBH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Metabolism of amine-derived hormones","Catecholamine biosynthesis"}

> <broad_targets>
{DBH}

> <broad_moa>
{"dopamine beta hydroxylase inhibitor"}

> <synonyms>
{"EPICASTAT (SYN117) HC",SMR004702919,"Nepicastat hydrochloride",170151-24-3,170151243,"Nepicastat HCl","Nepicastat (SYN-117) HCl","Nepicastat (SYN117) HCl","Nepicastat hydrochloride anhydrous","Nepic
astat (hydrochloride)",UNII-3WK068D17I,UNII3WK068D17I,"Nepicastat  hydrochloride",3WK068D17I,170151-24-,17015124,T6604,S2695}

> <pdid>
PD007674

> <targets>
{Hydroxylase}

> <classes>
{Metabolism}

> <pubchem_cids>
{9840545}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    4.0497   -4.4250    0.0000 O   0  5
    2.5497   -4.4224    0.0000 N   0  3
    1.7978   -5.7203    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -1.3040    9.7511    0.0000 O   0  0
   -0.0032   10.4997    0.0000 C   0  0
   -0.0002   11.9997    0.0000 F   0  0
    1.2945    9.7475    0.0000 F   0  0
    1.2972   11.2473    0.0000 F   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 12  4  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18 24  1  0
 24 25  2  0
 25 15  1  0
M  CHG  2   1  -1   2   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22362

> <plate>
PLATE 005

> <well>
F11

> <supplier_cmpd_name>
Pretomanid

> <ctcr_id>
5445

> <supplier_cmpd_id>
T6096

> <smiles>
[O-][N+](=O)c1cn2CC(COc2n1)OCc3ccc(OC(F)(F)F)cc3

> <pd_targets>
{FAS,EFPA,LSR2,CYDA,CYDB,INHA}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{FASN}

> <broad_moa>
{"nitric oxide donor"}

> <synonyms>
{A82,CHEMBL450548,SCHEMBL14004006,"PA824; PA 824; Pretomanid",HMS3654M12,BCP21111,AKOS032947248,NCGC00389640-01,NCGC0038964001,AK161427,FT-0673471,FT0673471,T6096,S1162,Pretomanid,PA-824}

> <pdid>
PD008643

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{21062558}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5796   -7.5040    0.0000 F   0  0
    2.5847   -6.0040    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -3.8971    3.7500    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -3.8978    0.7496    0.0000 C   0  0
   -5.1981    1.4975    0.0000 C   0  0
   -5.2005    2.9975    0.0000 Cl  0  0
   -6.4959    0.7454    0.0000 C   0  0
   -6.4936   -0.7546    0.0000 C   0  0
   -5.1933   -1.5025    0.0000 C   0  0
   -3.8955   -0.7505    0.0000 C   0  0
   -2.5953   -1.4984    0.0000 Cl  0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    3.8864   -5.2585    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15  9  1  0
 15 16  1  0
 16 17  2  3
 17  7  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 24 25  1  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
 28  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22363

> <plate>
PLATE 005

> <well>
G2

> <supplier_cmpd_name>
Neflamapimod

> <ctcr_id>
5006

> <supplier_cmpd_id>
T6089

> <smiles>
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1

> <pd_targets>
{MAPK14,EPHB4,ABL1,EPHA1,PDGFRB,MAPK11,CSF1R,LCK,LYN,ABL2,EPHA2,SRC,MAPK12,MAPK13,FYN,FGR,DDR1,EPHB1,BLK,EPHA8,YES1,HCK,EPHA5,FRK,PDGFRA,HTR2A,ROS1,EPHA4,SLC6A3,SLC6A2,ADRA2B,ADRA2A,ADORA3}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Transporter,Kinase,"Family A G protein-coupled receptor","Electrochemical transporter","Protein Kinase","Small molecule receptor (family A GPCR)","SLC superfamily of solute
 carriers","CMGC protein kinase group","TK protein kinase group","Monoamine receptor","SLC06 neurotransmitter transporter family","Nucleotide-like receptor (family A GPCR)","CMGC protein kinase MAPK f
amily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Abl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Src family","Tyrosine protein kinase DDR family","Serot
onin receptor","Tyrosine protein kinase Sev family","Adrenergic receptor","Adenosine receptor","CMGC protein kinase p38 subfamily","Tyrosine protein kinase SrcA"}

> <pathway_chembl>
{Enzymes,Receptors,Transporters,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","SLC superfamily of solute carriers","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Recepto
r kinases","5-Hydroxytryptamine receptors","SLC6 neurotransmitter transporter family",Adrenoceptors,"Adenosine receptors","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Monoa
mine transporter subfamily","p38 subfamily","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XIII RTKs: Ephrin receptor family","Abl family","Type III RTKs: PDGFR",CSFR
,Kit,"FLT3 receptor family","Src family","Type XVI RTKs: DDR (collagen receptor) family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Immune System","Developmental Biology",Disease,"Signal Transduction","Gene expression (Transcription)","Extracellular matrix organization","Innate Immune System","Nervous system development","Infect
ious disease","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Diseases of signal tra
nsduction by growth factor receptors and second messengers","Signaling by GPCR","Disorders of transmembrane transporters","Toll-like Receptor Cascades","Axon guidance","Leishmania infection","PIP3 act
ivates AKT signaling","Generic Transcription Pathway","HIV Infection","Signaling by NTRKs","Signaling by PDGFR in disease","GPCR ligand binding","SLC transporter disorders","Toll Like Receptor 5 (TLR5
) Cascade","EPH-Ephrin signaling","Parasite infection","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","Host Interactions of HIV factors","Leishmania parasite growt
h and survival","Signaling by ROBO receptors","Signaling by NTRK1 (TRKA)","Transcriptional regulation by RUNX1","PTEN Regulation","Drug resistance of PDGFR mutants","Class A/1 (Rhodopsin-like receptor
s)","Defective SLC6A3 causes Parkinsonism-dystonia infantile (PKDYS)","Defective SLC6A2 causes orthostatic intolerance (OI)","MyD88 cascade initiated on plasma membrane","EPHB-mediated forward signali
ng","Leishmania phagocytosis","EPHA-mediated growth cone collapse",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","The role of Nef in HIV-1 replication and disease pathogenesis","Anti-inflammatory r
esponse favouring Leishmania parasite infection","Role of ABL in ROBO-SLIT signaling","Signalling to ERKs","RUNX1 regulates transcription of genes involved in BCR signaling","Regulation of PTEN stabil
ity and activity","Imatinib-resistant PDGFR mutants","Amine ligand-binding receptors","Nucleotide-like (purinergic) receptors","MAP kinase activation","FCGR3A-mediated phagocytosis","Nef-mediates down
 modulation of cell surface receptors by recruiting them to clathrin adapters","FCGR3A-mediated IL10 synthesis","Signalling to RAS","Nef and signal transduction","Serotonin receptors",Adrenoceptors,"A
denosine P1 receptors","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","p38MAPK events","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK12,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{209410-46-8,209410468,VX-745,VX745,Neflamapimod,"VX 745",VRT-031745,VRT031745,C19H9Cl2F2N3OS,UNII-TYL52QM320,UNIITYL52QM320,TYL52QM320,CHEBI:90528,"Neflamapimod (USAN)",VD-31745,VD31745,"VD-31,745","
VD31,745",hexadecylacrylate,"zlchem 1139",Kinome_3767,Kinome3767,Kinome-3767,"Kinome 3767",PubChem17468,cc-466,cc466,MLS006010281,SCHEMBL156367,CHE,T6089,S1458}

> <pdid>
PD003254

> <targets>
{"p38 MAPK",Autophagy}

> <classes>
{MAPK,Autophagy,MAPK/ERK Pathway}

> <pubchem_cids>
{3038525}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  4 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22364

> <plate>
PLATE 005

> <well>
G3

> <supplier_cmpd_name>
Endurobol

> <ctcr_id>
6439

> <supplier_cmpd_id>
T6151

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{PPARG,PPARD,PPARA}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group C","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormon
e receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1C. Peroxisome proliferator-activated receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)",Metabolism,"RNA Polymerase II Transcription","The citric acid (TCA) cycle and respiratory electron transport","Metabolism of lipids","Generic Transcription Pathway",
"Pyruvate metabolism and Citric Acid (TCA) cycle","Metabolism of steroids","Transcriptional Regulation by MECP2","Pyruvate metabolism","Regulation of cholesterol biosynthesis by SREBP (SREBF)","MECP2 
regulates transcription factors","Regulation of pyruvate dehydrogenase (PDH) complex","Activation of gene expression by SREBF (SREBP)"}

> <broad_targets>
{PPARA,PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{317318-70-0,317318700,GW501516,"GW 501516",Endurobol,GW-501516,GSK-516,GSK516,GW1516,UNII-7I2HA1NU22,UNII7I2HA1NU22,"GW 1516",GW-1516,GW-516,GW516,CHEMBL38943,7I2HA1NU22,CHEBI:73726,"GW501,516","GW 5
01,516","GW-501,516",Cardarine,"GSK 516",PubChem18349,"GW501516 (Cardarine)","GW501516 (",T6151,S1473}

> <pdid>
PD008609

> <targets>
{PPAR,Autophagy}

> <classes>
{Autophagy,Cell Cycle/DNA Damage}

> <pubchem_cids>
{9803963}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
   10.3951   -3.0300    0.0000 C   0  0
    9.0933   -3.7751    0.0000 C   0  0
    7.7959   -3.0206    0.0000 N   0  0
    7.7980   -1.5197    0.0000 C   0  0
    6.5005   -0.7671    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
    9.0872   -8.2614    0.0000 C   0  0
    9.0897   -9.7614    0.0000 C   0  0
   10.3899  -10.5094    0.0000 C   0  0
   11.6877   -9.7574    0.0000 C   0  0
   11.6854   -8.2574    0.0000 C   0  0
   10.3852   -7.5094    0.0000 C   0  0
   12.9887  -10.5058    0.0000 C   0  0
   12.9920  -12.0057    0.0000 F   0  0
   14.2863   -9.7533    0.0000 F   0  0
   14.2892  -11.2531    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 S   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
   -1.3071   -9.7503    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 29  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
 44 47  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22365

> <plate>
PLATE 005

> <well>
G4

> <supplier_cmpd_name>
Darapladib

> <ctcr_id>
11778

> <supplier_cmpd_id>
T6109

> <smiles>
CCN(CC)CCN(Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2c(CCC2)c(=O)nc1SCc1ccc(cc1)F

> <pd_targets>
{PLA2G7,CYP2D6,CYP3A4}

> <pathway_gtopdb>
{Enzyme,Hydrolase,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 3","Cytochrome P450 family 2D","Cytochrome P450 family 3A","Cytochrome P450 2D6","Cytochrome P450 3A4"}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Cytochrome P450","Phospholipase A<sub>2</sub>","CYP2 family: drug metabolising subset","CYP3 family"}

> <pathway_reactome>
{"Metabolism of proteins",Metabolism,"Peptide hormone metabolism","Biological oxidations","Metabolism of lipids",Synthesis,secretion,"and deacylation of Ghrelin","Phase I - Functionalization of compou
nds","Biosynthesis of specialized proresolving mediators (SPMs)","Cytochrome P450 - arranged by substrate type","Biosynthesis of DHA-derived SPMs",Xenobiotics,"Biosynthesis of maresins","CYP2E1 reacti
ons","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{PLA2G7}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{Darapladib,356057-34-6,356057346,SB-480848,SB480848,"Darapladib (SB-480848)","Darapladib (SB480848)",UNII-UI1U1MYH09,UNIIUI1U1MYH09,"SB 480848",UI1U1MYH09,CHEMBL204021,"Darapladib (USAN:INN)","Darapl
adib (JAN/USAN)","Darapladib; SB-480848","Darapladib; SB480848",MLS006010424,GTPL6696,SCHEMBL2742709,C36H38F4N4O2S,DT,T6109}

> <pdid>
PD010284

> <targets>
{Lp-PLA2,Phospholipase}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{9939609}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 38  0  0  0  0            999 V2000
   13.0059   -2.9773    0.0000 O   0  0
   13.0006   -1.4773    0.0000 C   0  0
   14.2971   -0.7228    0.0000 C   0  0
   14.2919    0.7772    0.0000 C   0  0
   15.5875    1.5347    0.0000 C   0  0
   15.5802    3.0356    0.0000 N   0  0
   16.8740    3.7946    0.0000 C   0  0
   16.8636    5.2946    0.0000 C   0  0
   15.5594    6.0356    0.0000 O   0  0
   14.2656    5.2766    0.0000 C   0  0
   14.2759    3.7766    0.0000 C   0  0
   12.9903    1.5227    0.0000 O   0  0
   11.6938    0.7682    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   10.4003   -1.4841    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8978   -3.7504    0.0000 C   0  0
   -5.1973   -3.0013    0.0000 F   0  0
   -3.8973   -5.2504    0.0000 F   0  0
   -5.1965   -4.5011    0.0000 F   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   21.8740    0.3922    0.0000 Cl  0  0
   19.3740    0.3922    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14  2  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  2  0
 35 22  1  0
 35 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22366

> <plate>
PLATE 005

> <well>
G5

> <supplier_cmpd_name>
EHT 1864

> <ctcr_id>
11931

> <supplier_cmpd_id>
T6483

> <smiles>
O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"EHT 1864",754240-09-0,754240090,EHT-1864,EHT1864,"CID 9938202","EHT-1864 HCl","EHT1864 HCl",MFCD11114384,"754240-09-0 (HCl)","754240090 (HCl)","EHT 1864 2HCl",SCHEMBL384979,CHEMBL3216441,AMPD00240,C
25H27F3N2O4S.2ClH,EX-A513,EXA513,BCP09829,2391AH,s7482,AKOS024457839,AM85901,CCG-270134,CCG270134,CS-315,CS315,T6483}

> <pdid>
PD070197

> <targets>
{Rac1,Rac1b,Rac2,Rac3,Ras}

> <classes>
{Cell Cycle/Checkpoint,GPCR/G Protein}

> <pubchem_cids>
{9938202}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
   -3.9323   -9.7235    0.0000 C   0  0
   -2.6374  -10.4807    0.0000 O   0  0
   -1.3331   -9.7383    0.0000 C   0  0
   -1.3269   -8.2383    0.0000 C   0  0
   -0.0248   -7.4935    0.0000 C   0  0
   -0.0156   -5.9927    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1781   -0.0305    0.0000 C   0  0
   -3.8619    2.2496    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2712   -8.2490    0.0000 C   0  0
    1.2650   -9.7490    0.0000 C   0  0
    2.5632  -10.5020    0.0000 O   0  0
    3.8643   -9.7555    0.0000 C   0  0
   -0.0371  -10.4936    0.0000 C   0  0
   -0.0464  -11.9944    0.0000 O   0  0
   -1.3495  -12.7372    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 26 14  1  0
 12 27  2  0
 27  7  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32  3  1  0
 32 33  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22367

> <plate>
PLATE 005

> <well>
G6

> <supplier_cmpd_name>
R406

> <ctcr_id>
4240

> <supplier_cmpd_id>
T6174

> <smiles>
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC

> <pd_targets>
{MARK3,PAK1,PDPK1,MAPK8,RAF1,ROS1,MAP2K4,TEC,TTK,PIP4K2B,CAMK1,ACVR1B,EPHA2,EPHA7,DYRK4,SYK,ROCK2,ABL1,EGFR,MUSK,PRKCD,MAPK12,PRKAA1,DDR2,JAK3,KIT,HIPK2,MAP2K2,MET,MYLK4,MAP4K1,CDK2,CSNK2A1,GSK3B,TLK1
,PIP5K1C,INSRR,TNIK,TAOK3,MKNK2,RET,PKNB,MAPK9,NEK11,AURKB,AAK1,FLT3,TYK2,JAK1,SLK,DAPK2,CDKL2,MAP4K3,EPHB1,EPHB6,MAPK14,PIK3CD,SRC,TIE1,DCLK3,STK35,RPS6KA5,DAPK1,PLK1,ROCK1,PTK6,MAP3K2,LIMK1,MAP3K11,
NEK2,STK16,MAPK13,RPS6KA1,DYRK2,PLK3,ALK,LRRK2,WEE2,PRKCG,MAPK1,MAPK3,MAP3K3,PRKACA,MAP2K1,PTK2B,EPHA5,ZAP70,AURKC,NTRK3,TNK2,PIP5K1A,DDR1,COQ8A,CAMK1G,COQ8B,MAP3K19,MARK1,LYN,MAP3K10,GRK1,NEK4,RPS6KB
1,TGFBR2,STK17B,BRAF,EIF2AK2,ULK1,ANKK1,SBK3,BTK,STK32A,ULK3,CAMK1D,RIOK1,NEK9,IGF1R,PIM3,PAK4,ERBB4,ACVR1,BMX,KDR,NEK1,TNNI3K,GSK3A,RIPK4,FGFR1,TSSK1B,MAP3K7,HIPK1,FYN,EPHA6,STK38,SRPK3,NEK6,IRAK4,PR
KG2,PRKAA2,NEK7,MAP3K9,PI4KB,MAP2K3,MAP2K6,WEE1,PTK2,GRK4,NEK5,CLK1,TEK,SBK1,CSNK2A2,IRAK1,STK33,RIOK2,TAOK1,MARK4,TLK2,NUAK2,FGFR3,EIF2AK4,CHEK1,CHUK,DAPK3,FLT1,FRK,PLK4,LATS2,SIK2,EPHA8,FGFR2,PIP4K2
C,MAPK15,CIT,EPHB2,TESK1,RIPK2,OXSR1,FER,YES1,DYRK1A,STK17A,JAK2,ABL2,CSF1R,LCK,ITK,PRKD3,MAP3K4,PDGFRA,LIMK2,HIPK3,NTRK2,NEK3,SRPK1,AURKA,EPHB4,CAMK2A,CAMK2G,LTK,CDK1,STK11,PAK5,PAK3,MAPK10,SIK1,HIPK
4,CAMK2D,HCK,CDK7,ERN1,BMP2K,PAK6,MKNK1,BLK,STK36,CLK4,EPHA1,TBK1,IKBKE,TAOK2,STK3,RIOK3,CLK3,EPHA3,PAK2,PDGFRB,STK10,PKN2,MYLK,MERTK,RPS6KA4,IKBKB,NUAK1,MARK2,GRK7,FLT4,INSR,MST1R,ULK2,RPS6KA3,GAK,PR
KACB,CLK2,CDKL1,NIM1K,MAP2K5,CDK17,AXL,FES,CDK5,PLK2,ERBB2,NTRK1,BMPR1B,IRAK3,TNK1,CSK,MAP4K2,EPHA4,PKN1,FGFR4,TYRO3,STK25,TXK,CDC7,PHKG2,PRKD2,FGR,SRMS,TGFBR1}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","STE protein kinase group","AGC protein kinase group","CMGC protein kinase group","TKL protein kinase gro
up","TK protein kinase group","Other protein kinase group","Atypical protein kinase group","CAMK protein kinase CAMK1 family","STE protein kinase STE20 family","AGC protein kinase PDK1 subfamily","CMG
C protein kinase MAPK family","TKL protein kinase RAF family","Tyrosine protein kinase Sev family","STE protein kinase STE7 family","Tyrosine protein kinase Tec family","Other protein kinase TTK famil
y","TKL protein kinase STKR family","Tyrosine protein kinase Eph family","CMGC protein kinase DYRK family","Tyrosine protein kinase Syk family","AGC protein kinase DMPK family","Tyrosine protein kinas
e Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Musk family","AGC protein kinase PKC family","Tyrosine protein kinase DDR family","Tyrosine protein kinase JakA family","Ty
rosine protein kinase PDGFR family","Tyrosine protein kinase Met family","CAMK protein kinase MLCK family","CMGC protein kinase CDK family","Other protein kinase CK2 family","CMGC protein kinase GSK f
amily","Other protein kinase TLK family","Tyrosine protein kinase InsR family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Ret family","Other protein kinase NEK family","Other protei
n kinase AUR family","Other protein kinase NAK family","CAMK protein kinase DAPK family","CMGC protein kinase CDKL family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tie family","CA
MK protein kinase DCAMK1 family","Other protein kinase NKF4 family","AGC protein kinase RSK family","Other protein kinase PLK family","STE protein kinase STE11 family","TKL protein kinase LISK family"
,"TKL protein kinase MLK family","TKL protein kinase LRRK family","Other protein kinase WEE family","AGC protein kinase PKA family","Tyrosine protein kinase Fak family","Tyrosine protein kinase Trk fa
mily","Tyrosine protein kinase Ack family","Atypical protein kinase ABC1 family","AGC protein kinase GRK family","Other protein kinase PEK family","Other protein kinase ULK family","TKL protein kinase
 RIPK family","Other protein kinase NKF1 family","AGC protein kinase YANK family","Atypical protein kinase RIO family","CAMK protein kinase PIM family","Tyrosine protein kinase VEGFR family","Tyrosine
 protein kinase FGFR family","CAMK protein kinase TSSK family","AGC protein kinase NDR family","CMGC protein kinase SRPK family","TKL protein kinase IRAK family","AGC protein kinase PKG family","CMGC 
protein kinase CLK family","CAMK protein kinase unique family","Other protein kinase IKK family","Tyrosine protein kinase Fer family","CAMK protein kinase PKD family","CAMK protein kinase CAMK2 family
","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Csk family","Other protein kinase CDC7 family","CAMK protein kinase
 PHk family","CAMK protein kinase MARK subfamily","STE protein kinase PAKA subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase STKR Type 1 subfamily","AGC protein kinase ROCK subfamily"
,"AGC protein kinase PKC delta subfamily","CMGC protein kinase p38 subfamily","CAMK protein kinase AMPK subfamily","CMGC protein kinase HIPK subfamily","STE protein kinase KHS subfamily","CMGC protein
 kinase CDC2 subfamily","STE protein kinase MSN subfamily","STE protein kinase TAO subfamily","CAMK protein kinase MNK subfamily","Other protein kinase Nek11","STE protein kinase SLK subfamily","AGC p
rotein kinase MSK subfamily","STE protein kinase MEKK2","TKL protein kinase LIMK subfamily","TKL protein kinase MLK subfamily","AGC protein kinase RSK subfamily","CMGC protein kinase Dyrk2 subfamily",
"Other protein kinase WEE1","AGC protein kinase PKC alpha subfamily","CMGC protein kinase ERK1","Atypical protein kinase ABC1-A subfamily","AGC protein kinase GRK subfamily","AGC protein kinase p70 su
bfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase PKR","Atypical protein kinase RIO1 subfamily","STE protein kinase PAKB subfamily","TKL protein kinase STKR1","TKL protein kina
se HH498 subfamily","TKL protein kinase TAK1 subfamily","Tyrosine protein kinase SrcA","Atypical protein kinase RIO2 subfamily","CAMK protein kinase NuaK subfamily","Other protein kinase GCN2 subfamil
y","CAMK protein kinase CHK1 subfamily","CAMK protein kinase QIK subfamily","AGC protein kinase CRIK subfamily","TKL protein kinase TESK subfamily","STE protein kinase FRAY subfamily","CMGC protein ki
nase Dyrk1 subfamily","Other protein kinase Nek1","CAMK protein kinase LKB subfamily","CMGC protein kinase CDK7 subfamily","STE protein kinase MST subfamily","Atypical protein kinase RIO3 subfamily","
CAMK protein kinase NIM1 subfamily","CMGC protein kinase PCTAIRE","CMGC protein kinase CDK5 subfamily","Other protein kinase PLK2","STE protein kinase YSK subfamily","Tyrosine protein kinase Srm"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containi
ng PKA",PKG,"PKC families","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","Lipid modifying kinases",Atypical,"CAMK-like (CAMKL) family","STE20 family","PDK1 family","Mitogen-activa
ted protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","STE7 family","Other protein kinases","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","C
AMK1 family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","DMPK family","Protein kinase C (PKC) family","Myosin Light Chain Kinase (MLCK) family","Cyclin-dependent ki
nase (CDK) family","Glycogen synthase kinase (GSK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","MAPK-Activated Protein Kinase (MAPKAPK) family","Death-associated 
kinase (DAPK) family","Cyclin-dependent kinase-like (CDKL) family",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family","DCAMKL family","RSK family","STE11 family","Protein kinase A (PKA) family","
ABC1 family","G protein-coupled receptor kinases (GRKs)","YANK family","RIO family","PIM family","Testis specific kinase (TSSK) family","NDR family","SRPK family","Protein kinase G (PKG) family","1-ph
osphatidylinositol 4-kinase family","CLK family","CAMK-unique family","Protein kinase D (PKD) family","CAMK2 family","Protein kinase N (PKN) family","Phosphorylase kinase (PHK) family","MARK subfamily
","PAKA subfamily","JNK subfamily","RAF family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","TTK family","Receptor serine/threonine kinase (RSTK) family","Dyrk1 subfamil
y","Rho kinase","Delta subfamily","p38 subfamily","AMPK subfamily","HIPK subfamily","KHS subfamily","CDK1 subfamily","Casein kinase 2 (CK2) family","GSK subfamily","Tousled-like kinase (TLK) family","
MSN subfamily","TAO subfamily","MKN subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","Aurora kinase (Aur) family","NAK family","SLK subfamily","NKF4 family","MSK subfamily","Po
lo-like kinase (PLK) family","LIM domain kinase (LISK) family","Mixed Lineage Kinase (MLK) family","RSK subfamily","Dyrk2 subfamily","Leucine-rich repeat kinase (LRRK) family","WEE family","Alpha subf
amily","ABC1-B subfamily","STE20 subfamily","Opsin/rhodopsin kinases","p70 subfamily","PEK family","Unc-51-like kinase (ULK) family","Receptor interacting protein kinase (RIPK) family","NKF1 family","
RIO1 subfamily","PAKB subfamily","Interleukin-1 receptor-associated kinase (IRAK) family","GRK4 subfamily","RIO2 subfamily","NuaK subfamily","CHK1 subfamily","IKK family","QIK subfamily","Erk7 subfami
ly","Other DMPK family kinases","FRAY subfamily","LKB subfamily","CDK7 subfamily","IRE family","Numb-associated kinase (NAK) family","MST subfamily","RIO3 subfamily","NIM1 subfamily","TAIRE subfamily"
,"CDK5 subfamily","YSK subfamily","CDC7 family","Type XVII RTKs: ROS receptors","Tec family","Type I receptor serine/threonine kinases","Type XIII RTKs: Ephrin receptor family","Syk family","Abl famil
y","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type IX RTKs: MuSK","Type XVI RTKs: DDR (collagen receptor) family","Janus kinase (JakA) family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3
 receptor family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type II RTKs: Insulin receptor family","Type XIV RTKs: RET","Src family","Type XII RTKs: TIE family of angiopoietin rec
eptors","LIMK subfamily","MLK subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Fak family","Type VII RTKs: Neurotrophin receptor/Trk family","Ack family","Type II receptor 
serine/threonine kinases","Other PEK family kinases","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","HH498 subfamily","Type V RTKs: FGF (fibroblast growth factor) receptor f
amily","TAK1 subfamily","GCN2 subfamily","TESK subfamily","Fer family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Csk family"}

> <pathway_reactome>
{Disease,"Developmental Biology","Gene expression (Transcription)","Immune System","Signal Transduction","Neuronal System","Extracellular matrix organization","Cellular responses to external stimuli",
"Cell Cycle","Vesicle-mediated transport","Programmed Cell Death",Metabolism,Autophagy,"Metabolism of RNA","Organelle biogenesis and maintenance","DNA Repair","Cell-Cell communication","Circadian Cloc
k","Metabolism of proteins",Hemostasis,"Diseases of signal transduction by growth factor receptors and second messengers","Nervous system development","RNA Polymerase II Transcription","Innate Immune 
System","MAPK family signaling cascades","Cytokine Signaling in Immune system","Transmission across Chemical Synapses","Signaling by NODAL","Infectious disease","Signaling by GPCR","ECM proteoglycans"
,"Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases","Non-integrin membrane-ECM interactions","Cellular responses to stress",Mitotic,"Membrane Trafficking",Apoptosi
s,"Signaling by Non-Receptor Tyrosine Kinases","Adaptive Immune System","Metabolism of lipids","MTOR signalling",Macroautophagy,"Signaling by Hedgehog","rRNA processing","Cell Cycle Checkpoints","Cili
um Assembly","DNA Double-Strand Break Repair","Signaling by Hippo","Signaling by Rho GTPases","Cell junction organization","Unfolded Protein Response (UPR)","Cell surface interactions at the vascular 
wall","Signaling by TGFB family members","Metabolism of carbohydrates","Oncogenic MAPK signaling","Axon guidance","Generic Transcription Pathway","Toll-like Receptor Cascades","MAPK1/MAPK3 signaling",
"Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Regulation of signaling by NODAL","Leishmania infection","GPCR downstream signalling","DAG and IP3 signal
ing","Signaling by NTRKs","Signaling by KIT in disease","SARS-CoV Infections","Cellular Senescence","M Phase","Clathrin-mediated endocytosis","Signaling by Insulin receptor","Interferon Signaling","Ca
spase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","Mitotic G1 phase and G1/S transition","Regulation of mitotic cell cycle","Signaling by PTK6","TCR signaling","Pho
spholipid metabolism","mTORC1-mediated signalling","Signaling by TGF-beta Receptor Complex in Cancer","Influenza Infection","Selective autophagy","Hedgehog 'on' state","rRNA processing in the nucleus 
and cytosol","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by VEGF","Signaling by FGFR in disease","HIV Infection","G2/M Checkpoints","Anchoring of the basal body to t
he plasma membrane","Response of EIF2AK4 (GCN2) to amino acid deficiency","Homology Directed Repair","PIP3 activates AKT signaling","RHO GTPase Effectors","Cell-extracellular matrix interactions","Sig
naling by SCF-KIT","Sphingolipid metabolism","Signaling by PDGFR in disease","IRE1alpha activates chaperones","Signaling by FGFR","Neutrophil degranulation","Signaling by MST1","trans-Golgi Network Ve
sicle Budding","Signaling by BMP","Fc epsilon receptor (FCERI) signaling","Glycogen metabolism","Signaling by RAS mutants","EPH-Ephrin signaling","Transcriptional Regulation by TP53","Toll Like Recept
or 5 (TLR5) Cascade","RAF/MAP kinase cascade",Interleukin-3,"Interleukin-5 and GM-CSF signaling","Activation of NMDA receptors and postsynaptic events","Leishmania parasite growth and survival","Semap
horin interactions","Parasite infection","G alpha (q) signalling events","CaM pathway","Signaling by NTRK1 (TRKA)","Interleukin-2 family signaling","Drug resistance of KIT mutants","SARS-CoV-1 Infecti
on","Oxidative Stress Induced Senescence","RET signaling","Mitotic Metaphase and Anaphase","Cargo recognition for clathrin-mediated endocytosis","Insulin receptor signalling cascade","Interferon alpha
/beta signaling","Antiviral mechanism by IFN-stimulated genes","Caspase activation via Dependence Receptors in the absence of ligand","G2/M Transition","G1 Phase","APC/C-mediated degradation of cell c
ycle proteins","PTK6 promotes HIF1A stabilization","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Interleukin-1 family signaling","Generation of second messenger molecules
","Signaling by NTRK3 (TRKC)","PI Metabolism","G alpha (i) signalling events","Loss of Function of SMAD2/3 in Cancer","NS1 Mediated Effects on Host Pathways",Mitophagy,"Major pathway of rRNA processin
g in the nucleolus and cytosol","Mitotic Prophase","IGF1R signaling cascade","Signaling by ROBO receptors","VEGFA-VEGFR2 Pathway","Signaling by FGFR1 in disease","Toll Like Receptor 4 (TLR4) Cascade",
"Host Interactions of HIV factors","Toll Like Receptor 2 (TLR2) Cascade","G2/M DNA damage checkpoint","Signaling by FGFR3 in disease","HDR through Homologous Recombination (HRR) or Single Strand Annea
ling (SSA)","VEGF ligand-receptor interactions","PTEN Regulation","Signaling by FGFR2 in disease","RHO GTPases activate CIT","Regulation of cytoskeletal remodeling and cell spreading by IPP complex co
mponents","G0 and Early G1","Transcriptional Regulation by VENTX","Sphingolipid de novo biosynthesis","Drug resistance of PDGFR mutants","HIV Life Cycle","Signaling by FGFR4","Transcriptional regulati
on by RUNX1","Negative regulation of the PI3K/AKT network","RHO GTPases activate PKNs","RHO GTPases activate PAKs","L1CAM interactions","Golgi Associated Vesicle Biogenesis","FCERI mediated Ca+2 mobil
ization","G1/S Transition","Glycogen breakdown (glycogenolysis)","PTK6 Down-Regulation","Signaling downstream of RAS mutants","EPHB-mediated forward signaling","Regulation of TP53 Activity","MyD88 cas
cade initiated on plasma membrane","Negative regulation of MAPK pathway","Post NMDA receptor activation events","EPHA-mediated growth cone collapse","Anti-inflammatory response favouring Leishmania pa
rasite infection","Sema4D in semaphorin signaling","Leishmania phagocytosis","Gastrin-CREB signalling pathway via PKC and MAPK","Calmodulin induced events","Signalling to ERKs","Interleukin-15 signali
ng","Dasatinib-resistant KIT mutants","SARS-CoV-1 Genome Replication and Transcription","SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion","Mitotic Anaphase","IRS-mediated signalling"
,"Regulation of IFNA signaling","ISG15 antiviral mechanism","Interleukin receptor SHC signaling","Centrosome maturation","Cyclin D associated events in G1","Activation of APC/C and APC/C:Cdc20 mediate
d degradation of mitotic proteins","Trafficking of AMPA receptors","Interleukin-1 signaling","Interleukin-2 signaling","Activated NTRK3 signals through PI3K","Synthesis of PIPs at the plasma membrane"
,"Visual phototransduction","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","Receptor Mediated Mitophagy","Nuclear Envelope Breakdown","IRS-related events triggered by IGF1R","Ac
tivation of RAC1","VEGFR2 mediated cell proliferation","FGFR1 mutant receptor activation","MyD88-independent TLR4 cascade","The role of Nef in HIV-1 replication and disease pathogenesis","Toll Like Re
ceptor TLR6:TLR2 Cascade","RAS processing","Synthesis of PIPs at the Golgi membrane","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Signaling by FGFR3 point mutants in cancer","HDR 
through Homologous Recombination (HRR)","VEGF binds to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","FGFR2 mutant receptor activation","Role of ABL in ROBO-SLIT 
signaling","Imatinib-resistant PDGFR mutants","Activation of TRKA receptors","Ephrin signaling","Late Phase of HIV Life Cycle","Negative regulation of FGFR4 signaling","RUNX1 regulates transcription o
f genes involved in BCR signaling",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Recycling pathway of L1","Signalling to ERK5","CRMPs in Sema3A signaling","Activated PKN1 stimulates transcription 
of AR (androgen receptor) regulated genes KLK2 and KLK3","Downstream signaling of activated FGFR4","Activation of the pre-replicative complex","Regulation of TP53 Expression and Degradation","MAP kina
se activation","Negative feedback regulation of MAPK pathway","Regulation of TP53 Activity through Acetylation","Activation of RAC1 downstream of NMDARs","FCGR3A-mediated IL10 synthesis","Sema4D induc
ed cell migration and growth-cone collapse","FCGR3A-mediated phagocytosis","EGFR Transactivation by Gastrin","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK ac
tivation events","Sema4D mediated inhibition of cell attachment and migration","Replication of the SARS-CoV-1 genome","Separation of Sister Chromatids","PI3K Cascade","Loss of proteins required for in
terphase microtubule organization from the centrosome","APC/C:Cdc20 mediated degradation of mitotic proteins","Trafficking of GluR2-containing AMPA receptors","The phototransduction cascade","Activati
on of NIMA Kinases NEK9",NEK6,NEK7,"Long-term potentiation","Signaling by activated point mutants of FGFR1","TRIF(TICAM1)-mediated TLR4 signaling","Nef and signal transduction","MyD88:MAL(TIRAP) casca
de initiated on plasma membrane","FGFR3 mutant receptor activation","Homologous DNA Pairing and Strand Exchange","Activated point mutants of FGFR2","Nef-mediates down modulation of cell surface recept
ors by recruiting them to clathrin adapters","NGF-independant TRKA activation","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Transcription of the HIV genome","Spr
y regulation of FGF signaling","PKA-mediated phosphorylation of CREB","CD163 mediating an anti-inflammatory response","FRS-mediated FGFR4 signaling","Regulation of TP53 Degradation","MAPK targets/ Nuc
lear events mediated by MAP kinases","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human TAK1","PI5P Regulates TP53 Acetylation","p38MAPK events","Frs2-mediated activation
","Loss of Nlp from mitotic centrosomes","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototra
nsduction cascade","ARMS-mediated activation","TRAF6-mediated induction of TAK1 complex within TLR4 complex","activated TAK1 mediates p38 MAPK activation","Signaling by activated point mutants of FGFR
3","Presynaptic phase of homologous DNA pairing and strand exchange","IKK complex recruitment mediated by RIP1","Nef Mediated CD4 Down-regulation","Ras activation upon Ca2+ influx through NMDA recepto
r","HIV Transcription Elongation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","PKA activation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","APC-Cdc20 med
iated degradation of Nek2A","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{RET,SYK}

> <broad_moa>
{"SYK inhibitor"}

> <synonyms>
{"Tamatinib free base",841290-80-0,841290800,"841290 80 0",R-406,R406,"R 406","R406 (free base)",tamatinib,"R406 free base","R406(free base)",UNII-RC3A285J2G,UNIIRC3A285J2G,"UNII RC3A285J2G",CHEMBL475
251,RC3A285J2G,"841290-80-0 (free base)","841290800 (free base)","841290 80 0 (free base)",C22H23FN6O5,BDBM50249542,3fqs,3piy,Kinome_1211,Kinome1211,Kinome-1211,"Kinome 1211",PubChem22483,QCR-9,QCR9,"
QCR 9",c,T2467,SY-R406,S1533}

> <pdid>
PD003501

> <targets>
{Syk}

> <classes>
{Angiogenesis}

> <pubchem_cids>
{11213558}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    7.8985   12.9374    0.0000 C   0  0
    7.4375   11.5100    0.0000 N   0  0
    8.4432   10.3970    0.0000 C   0  0
    7.9821    8.9696    0.0000 C   0  0
    6.5154    8.6551    0.0000 N   0  0
    5.5098    9.7682    0.0000 C   0  0
    5.9708   11.1956    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
    4.5847    6.9156    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6608    1.8315    0.0000 O   0  0
    3.1904    2.6376    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1851   -3.0091    0.0000 F   0  0
   -7.7988    1.4819    0.0000 F   0  0
    7.5992    3.5734    0.0000 N   0  0
    9.0668    3.8879    0.0000 C   0  0
   10.0746    2.7769    0.0000 C   0  0
   11.5407    3.0941    0.0000 C   0  0
   11.9990    4.5223    0.0000 O   0  0
   10.9912    5.6334    0.0000 C   0  0
    9.5252    5.3162    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 29 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22368

> <plate>
PLATE 005

> <well>
G7

> <supplier_cmpd_name>
Entrectinib

> <ctcr_id>
11490

> <supplier_cmpd_id>
T3678

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)C(=O)Nc1n[nH]c2c1cc(cc2)Cc1cc(cc(c1)F)F)NC1CCOCC1

> <pd_targets>
{SRC,KDR,AURKA,TNK2,MAP4K2,IGF1R,NTRK2,FGFR3,MST1R,PTK6,RET,ROS1,GRK5,PTK2,SLK,MAP4K5,JAK1,ALK,NTRK3,NTRK1,JAK3,CSF1R,AXL,STK3,FGFR1,PRKCG,HIPK2,BTK,FER,CLK4,FYN,TAOK1,MET,TBK1,LTK,KIT,LYN,BLK,PKN2,CD
K7,FLT1,JAK2,PRKAA1,RPS6KA3,LCK,AURKB,FLT3,DAPK3,CAMK1D,SYK,PLK4,INSR,ABL1,FLT4,MAP4K4,PRKCQ,FRK,CLK2,LRRK2,EML4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","CMGC protein kinase group","CAM
K protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family","Tyrosine protein kinase Ack family","STE protein kinase STE20 fam
ily","Tyrosine protein kinase InsR family","Tyrosine protein kinase Trk family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Ret family","Tyrosin
e protein kinase Sev family","AGC protein kinase GRK family","Tyrosine protein kinase Fak family","Tyrosine protein kinase JakA family","TKL protein kinase STKR family","Tyrosine protein kinase PDGFR 
family","Tyrosine protein kinase Axl family","AGC protein kinase PKC family","CMGC protein kinase DYRK family","Tyrosine protein kinase Tec family","Tyrosine protein kinase Fer family","CMGC protein k
inase CLK family","Other protein kinase IKK family","Tyrosine protein kinase Alk family","AGC protein kinase PKN family","CMGC protein kinase CDK family","CAMK protein kinase CAMK1 family","AGC protei
n kinase RSK family","CAMK protein kinase DAPK family","Tyrosine protein kinase Syk family","Other protein kinase PLK family","Tyrosine protein kinase Abl family","TKL protein kinase LRRK family","STE
 protein kinase KHS subfamily","AGC protein kinase GRK subfamily","STE protein kinase SLK subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase MST subfamily","AGC protein kinase P
KC alpha subfamily","CMGC protein kinase HIPK subfamily","Tyrosine protein kinase SrcA","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","CAMK protein kinase AMPK subfamily","AG
C protein kinase RSK subfamily","STE protein kinase MSN subfamily","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families","CMGC: 
Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","Other protein kinases","STE20 family","G protein-coupled receptor kinases (GRKs)","
Protein kinase C (PKC) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","CLK family","Protein kinase N (PKN) family","Cyclin-dependent kinase (CDK) family","CAMK-
like (CAMKL) family","RSK family","Death-associated kinase (DAPK) family","CAMK1 family","TKL: Tyrosine kinase-like","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Aurora 
kinase (Aur) family","KHS subfamily","GRK4 subfamily","SLK subfamily","MST subfamily","Alpha subfamily","HIPK subfamily","TAO subfamily","IKK family","CDK7 subfamily","AMPK subfamily","RSK subfamily",
"Polo-like kinase (PLK) family","MSN subfamily","Delta subfamily","Leucine-rich repeat kinase (LRRK) family","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Ack
 family","Type II RTKs: Insulin receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type X RTKs: HGF (hepatocyte growth fa
ctor) receptor family","Type XIV RTKs: RET","Type XVII RTKs: ROS receptors","Fak family","Janus kinase (JakA) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type III RTKs: P
DGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Tec family","Fer family","Syk family","Abl family"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)",Disease,"Cell Cycle","Developmental Biology","Immune System","Neuronal System","Programmed Cell Death","Cellular responses to external stimuli"
,"Signaling by Receptor Tyrosine Kinases","RNA Polymerase II Transcription","Diseases of signal transduction by growth factor receptors and second messengers",Mitotic,"Nervous system development","Sig
naling by GPCR","Infectious disease","Cytokine Signaling in Immune system","Signaling by Hippo","Transmission across Chemical Synapses","Innate Immune System","Signaling by Rho GTPases",Apoptosis,"Int
racellular signaling by second messengers","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by VEGF","Generic Transcription Pathway","Signali
ng by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","Signaling by FGFR in disease","Signaling by MST1","Mitotic G1 phase and G1/S transition","Axon guidance","GPCR downstream signalling","Leis
hmania infection","Interferon Signaling","Signaling by Interleukins","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by SCF-KIT","HIV Infection","M Phase","Toll-like Recep
tor Cascades","Signaling by KIT in disease","RHO GTPase Effectors","Signaling by Insulin receptor","Caspase activation via extrinsic apoptotic signalling pathway","Mitotic G2-G2/M phases","PIP3 activa
tes AKT signaling","Cellular Senescence","Signaling by PTK6","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Transcriptional Regulation by TP53","IGF1R signaling cascade","Signaling by FGFR3 in di
sease","G1 Phase","RET signaling","G alpha (q) signalling events","Parasite infection","Antiviral mechanism by IFN-stimulated genes","Signaling by NTRK3 (TRKC)","Interleukin-2 family signaling","Trans
criptional Regulation by VENTX","Signaling by FGFR1 in disease","Glutamate binding","activation of AMPA receptors and synaptic plasticity","Host Interactions of HIV factors","Mitotic Metaphase and Ana
phase","Semaphorin interactions","Toll Like Receptor 4 (TLR4) Cascade","Drug resistance of KIT mutants","Leishmania parasite growth and survival","Transcriptional regulation by RUNX1","RHO GTPases act
ivate PKNs","HIV Life Cycle","VEGF ligand-receptor interactions","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence
 of ligand","G2/M Transition","Negative regulation of the PI3K/AKT network","Oxidative Stress Induced Senescence","G alpha (i) signalling events","PTEN Regulation","PTK6 promotes HIF1A stabilization",
"Signalling to ERKs","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","IRS-related events triggered by IGF1R","Activation of TRKA receptors","Signaling by FGFR3 point mutants in canc
er","Cyclin D associated events in G1","Leishmania phagocytosis","ISG15 antiviral mechanism","Activated NTRK3 signals through PI3K","Interleukin-15 signaling","FGFR1 mutant receptor activation","Traff
icking of AMPA receptors","The role of Nef in HIV-1 replication and disease pathogenesis","Mitotic Anaphase","Sema4D in semaphorin signaling","MyD88-independent TLR4 cascade","Dasatinib-resistant KIT 
mutants","Anti-inflammatory response favouring Leishmania parasite infection","RUNX1 regulates transcription of genes involved in BCR signaling","Late Phase of HIV Life Cycle","VEGF binds to VEGFR lea
ding to receptor dimerization","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Centrosome maturation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Visual phototransduction
","Regulation of PTEN stability and activity","Signalling to RAS","Regulation of TP53 Activity through Phosphorylation","NGF-independant TRKA activation","FGFR3 mutant receptor activation","FCGR3A-med
iated phagocytosis","Prolonged ERK activation events","Signaling by activated point mutants of FGFR1","Trafficking of GluR2-containing AMPA receptors","Nef and signal transduction","Separation of Sist
er Chromatids","Sema4D mediated inhibition of cell attachment and migration","TRIF(TICAM1)-mediated TLR4 signaling","FCGR3A-mediated IL10 synthesis","Transcription of the HIV genome","MAP kinase activ
ation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","PI3K Cascade","Loss of proteins required for interphase microtubule organization from the centr
osome","The phototransduction cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","ARMS-mediated activation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","HIV Transcrip
tion Elongation","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","Loss of Nlp from mitotic centrosomes",Inactivation,"recovery and regulation of the phototran
sduction cascade","Tat-mediated elongation of the HIV-1 transcript","CREB phosphorylation","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1108743-60-7,1108743607,"1108743 60 7",NMS-E628,NMSE628,"NMS E628",RXDX-101,RXDX101,"RXDX 101","Entrectinib (RXDX-101)","Entrectinib (RXDX101)","Entrectinib (RXDX 101)",Rozlytrek,UNII-L5ORF0AN1I,UNII
L5ORF0AN1I,"UNII L5ORF0AN1I",L5ORF0AN1I,"Entrectinib (USAN:INN)","Rozlytrek (TN)",YMX,"Entrectinib, 95",Kinome_2659,Kinome2659,Kinome-2659,"Kinome 2659",Entrectinib(rxdx-101),Entrectinib(rxdx101),"Ent
rectinib(rxdx 101)","Entrectinib; NMS-E628","Entrectinib; NMSE628","Entrectinib; NMS E628","Entrectinib (JA",T3678,Entrectinib}

> <pdid>
PD012826

> <targets>
{"Trk receptor",ALK,ROS1,TrkA,TrkB,TrkC,Autophagy,ROS,"Trk Receptor"}

> <classes>
{Angiogenesis,Immunology/Inflammation,Tyrosine Kinase/Adaptors,Autophagy,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25141092}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    6.4983   -0.7414    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2029   -2.9932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    1.3170   -9.7449    0.0000 F   0  0
    2.6082   -7.4904    0.0000 C   0  0
    3.9099   -8.2359    0.0000 O   0  0
    2.6030   -5.9904    0.0000 C   0  0
    3.8995   -5.2359    0.0000 F   0  0
    1.3014   -5.2449    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 18  1  0
 16 27  1  0
 27 28  2  0
 28  6  1  0
 28 13  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22369

> <plate>
PLATE 005

> <well>
G8

> <supplier_cmpd_name>
BI-D1870

> <ctcr_id>
4314

> <supplier_cmpd_id>
T6171

> <smiles>
CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12

> <pd_targets>
{RPS6KA6,CSNK1A1,RPS6KA1,RPS6KA2,RPS6KA3,JAK2,VRK1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","CK1 protein kinase group","TK protein kinase group","AGC protein kinase RSK family","CK1 protein kinase CK1 family","Tyrosine protein kinase
 JakA family","CK1 protein kinase VRK family","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","CK1: Casein kinase 1","Receptor kinases","RSK family","Casein kinase 1 (CK1) family","TK: Tyro
sine kinase","Vaccina related kinase (VRK) family","RSK subfamily","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Neuronal System",Disease,"Immune System","Cell Cycle","Transmission across Chemical Synapses","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System
",Mitotic,"Neurotransmitter receptors and postsynaptic signal transmission","Signaling by WNT in cancer","Toll-like Receptor Cascades","Mitotic G1 phase and G1/S transition","M Phase","Activation of N
MDA receptors and postsynaptic events","Signaling by AMER1 mutants","Toll Like Receptor 5 (TLR5) Cascade","G1 Phase","Mitotic Metaphase and Anaphase","Post NMDA receptor activation events","Truncation
s of AMER1 destabilize the destruction complex","MyD88 cascade initiated on plasma membrane","Cyclin D associated events in G1","Mitotic Anaphase","CREB1 phosphorylation through NMDA receptor-mediated
 activation of RAS signaling","MAP kinase activation","Nuclear Envelope (NE) Reassembly","RSK activation","MAPK targets/ Nuclear events mediated by MAP kinases","Initiation of Nuclear Envelope (NE) Re
formation","CREB phosphorylation"}

> <broad_targets>
{RPS6KA1,RPS6KA2,RPS6KA3,RPS6KA6}

> <broad_moa>
{"ribosomal protein inhibitor"}

> <synonyms>
{BI-D1870,BID1870,501437-28-1,501437281,C19H23F2N5O2,cc-687,cc687,CHEMBL573107,GTPL8038,SCHEMBL13881333,BDBM25017,DTXSID40648506,SYN1020,BCPP000343,HMS3244C11,HMS3244C12,HMS3244D11,HMS3651D17,HMS3674C
15,BCP01977,EX-A2471,EXA2471,ABP000282,BI-D-1870,MFCD11223662,NSC747342,s2,T6171,SY-BI-D1870,S2843}

> <pdid>
PD003280

> <targets>
{RSK,"S6 Kinase"}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{25023738}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    9.0685    5.2795    0.0000 C   0  0
    9.0758    3.7795    0.0000 N   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    7.7876    1.5211    0.0000 C   0  0
    6.4920    0.7636    0.0000 N   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -0.0108    7.4995    0.0000 C   0  0
    1.2856    8.2540    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    3.8837    8.2630    0.0000 Cl  0  0
    2.5924    6.0085    0.0000 C   0  0
    3.8941    5.2631    0.0000 F   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3032   -3.7490    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 18  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  2  0
 31 13  1  0
 31 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22370

> <plate>
PLATE 005

> <well>
G9

> <supplier_cmpd_name>
Sapitinib

> <ctcr_id>
1497

> <supplier_cmpd_id>
T6092

> <smiles>
CNC(=O)CN1CCC(CC1)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC

> <pd_targets>
{ERBB3,EGFR,ERBB2,ERBB4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Neuronal System","Intracellular signaling by second messengers","Signaling by GPCR","Nervous system development","Transmission across Chemical Synapses"
,"PIP3 activates AKT signaling","GPCR downstream signalling","Axon guidance","Neurotransmitter receptors and postsynaptic signal transmission","Negative regulation of the PI3K/AKT network","G alpha (q
) signalling events","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Gastrin-CREB signalling pathway via PKC and MAPK
","Sema4D in semaphorin signaling","Post NMDA receptor activation events","EGFR Transactivation by Gastrin","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation"}

> <broad_targets>
{EGFR,ERBB2,ERBB3}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{Sapitinib,AZD8931,848942-61-0,848942610,AZD-8931,"AZD8931 (Sapitinib)",Sapitinib(AZD8931),UNII-3499328002,UNII3499328002,CHEMBL2408045,"Sapitinib (AZD-8931)","Sapitinib (AZD8931)","Sapitinib (INN)","
Sapitinib (WHO-DD)","Sapitinib (WHODD)",sapitinibum,"AZD 8931",AZD-8931(Sapitinib),AZD8931(Sapitinib),cc-427,cc427,MLS006011283,SCHEMBL202358,T6092,S2192}

> <pdid>
PD010834

> <targets>
{EGFR,HER2}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{11488320}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    0.1101  -10.6547    0.0000 O   0  0
   -0.4306   -9.2556    0.0000 C   0  0
   -1.9127   -9.0248    0.0000 O   0  0
    0.5116   -8.0874    0.0000 C   0  0
    1.9941   -8.3161    0.0000 C   0  0
    2.9334   -7.1466    0.0000 C   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 N   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 N   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -3.1695   -0.6090    0.0000 C   0  0
   -3.7175   -2.0053    0.0000 C   0  0
   -5.2007   -2.2289    0.0000 Cl  0  0
   -2.7822   -3.1781    0.0000 C   0  0
   -1.2990   -2.9545    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 N   0  0
   -2.5248    2.0134    0.0000 C   0  0
   -2.2261    3.4874    0.0000 C   0  0
   -0.8038    3.9639    0.0000 F   0  0
   -3.3495    4.4814    0.0000 C   0  0
   -4.7720    4.0055    0.0000 C   0  0
   -5.0711    2.5356    0.0000 C   0  0
   -3.9477    1.5416    0.0000 C   0  0
   -4.2488    0.0721    0.0000 F   0  0
    0.9077   -5.5197    0.0000 C   0  0
   -0.0316   -6.6892    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 22 23  1  0
 23 12  1  0
 23 24  2  0
 24  9  1  0
 15 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 31 32  1  0
  7 33  1  0
 33 34  2  0
 34  4  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22371

> <plate>
PLATE 005

> <well>
G10

> <supplier_cmpd_name>
MLN8054

> <ctcr_id>
2454

> <supplier_cmpd_id>
T6315

> <smiles>
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1

> <pd_targets>
{AURKA,BTK,CLK3,SRC,EPHA4,PTK2,FGFR1,AURKB,FGFR3,FLT4,LYN,TIE1,NTRK3,AXL,EPHB3,ABL1,EGFR,FYN,EPHA3,EPHA5,ROS1,TYRO3,EPHA7,FLT1,MERTK,BLK,EPHB1,LCK,PDGFRA,EPHA1,PLK1,ABL2,FGFR2,PLK4,STK17A,IRAK3,EPHA6,
RPS6KA1,CSNK2A1,CHEK2,YES1,CLK2,AURKC,TEC,HCK,STK17B,BMX,STK10,TNK1,GRK5,CSK,MAPKAPK5,DDR1,EPHB4,FER,PLK3,TEK,EPHA2,FLT3,DAPK2,PTK2B,SIK1,KDR,GABRA1,FGR,MELK,MKNK2,PDPK1,CLK4,PAK1}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Ligand-gated ion channel","Protein Kinase","GABA-A receptor","Other protein kinase group","TK protein kinase group","CMGC protein kinase group","CAMK protein kinase group
","TKL protein kinase group","AGC protein kinase group","STE protein kinase group","Other protein kinase AUR family","Tyrosine protein kinase Tec family","CMGC protein kinase CLK family","Tyrosine pro
tein kinase Src family","Tyrosine protein kinase Eph family","Tyrosine protein kinase Fak family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase 
Tie family","Tyrosine protein kinase Trk family","Tyrosine protein kinase Axl family","Tyrosine protein kinase Abl family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Sev family","T
yrosine protein kinase PDGFR family","Other protein kinase PLK family","CAMK protein kinase DAPK family","TKL protein kinase IRAK family","AGC protein kinase RSK family","Other protein kinase CK2 fami
ly","CAMK protein kinase RAD53 family","STE protein kinase STE20 family","Tyrosine protein kinase Ack family","AGC protein kinase GRK family","Tyrosine protein kinase Csk family","CAMK protein kinase 
MAPKAPK family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Fer family","CAMK protein kinase CAMK1 family","AGC protein kinase PDK1 subfamily","Tyrosine protein kinase SrcA","AGC pro
tein kinase RSK subfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","CAMK protein kinase MAPKAPK subfamily","CAMK protein kinase QIK subfamily","CAMK protein kinase MELK s
ubfamily","CAMK protein kinase MNK subfamily","STE protein kinase PAKA subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Ligand-gated ion channels","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-
dependent protein kinases","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","GABA<sub>A</sub> receptors","Other protein kinases","TK: Tyros
ine kinase","CLK family","Death-associated kinase (DAPK) family","TKL: Tyrosine kinase-like","RSK family","CAMK-like (CAMKL) family","STE20 family","G protein-coupled receptor kinases (GRKs)","MAPK-Ac
tivated Protein Kinase (MAPKAPK) family","PDK1 family","Aurora kinase (Aur) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Polo-like kinase (PLK) family","Interleu
kin-1 receptor-associated kinase (IRAK) family","RSK subfamily","Casein kinase 2 (CK2) family","CHK1 subfamily","SLK subfamily","GRK4 subfamily","MAPKAPK subfamily","QIK subfamily","MELK subfamily","M
KN subfamily","PAKA subfamily","Tec family","Src family","Type XIII RTKs: Ephrin receptor family","Fak family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type IV RTKs: VEGF (vascul
ar endothelial growth factor) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type VII RTKs: Neurotrophin receptor/Trk family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) rec
eptor family","Abl family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type XVII RTKs: ROS receptors","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Ack family","Csk family
","Type XVI RTKs: DDR (collagen receptor) family","Fer family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"Signal Transduction","Developmental Biology","Cell Cycle",Hemostasis,"Immune System",Metabolism,"Extracellular matrix organization","Programmed Cell Death",
"Circadian Clock","Neuronal System","RNA Polymerase II Transcription","Infectious disease","Signaling by Receptor Tyrosine Kinases","Nervous system development","Diseases of signal transduction by gro
wth factor receptors and second messengers",Mitotic,"Signaling by GPCR","Cell surface interactions at the vascular wall","Innate Immune System","Cytokine Signaling in Immune system","Metabolism of lip
ids","Non-integrin membrane-ECM interactions","MAPK family signaling cascades",Apoptosis,"Transmission across Chemical Synapses","Generic Transcription Pathway","Leishmania infection","Signaling by NT
RKs","Axon guidance","Signaling by FGFR in disease","M Phase","Signaling by VEGF","GPCR downstream signalling","HIV Infection","Signaling by PDGFR in disease","Mitotic G2-G2/M phases","Toll-like Recep
tor Cascades","Signaling by Interleukins","Phospholipid metabolism","Neutrophil degranulation","Oncogenic MAPK signaling","Signaling by SCF-KIT","MAPK1/MAPK3 signaling","Signaling by Insulin receptor"
,"Caspase activation via extrinsic apoptotic signalling pathway","Neurotransmitter receptors and postsynaptic signal transmission","Transcriptional Regulation by TP53","Parasite infection","Signaling 
by NTRK1 (TRKA)","EPH-Ephrin signaling","Signaling by FGFR1 in disease","Mitotic Metaphase and Anaphase","Signaling by FGFR3 in disease","VEGF ligand-receptor interactions","Leishmania parasite growth
 and survival","Signaling by NTRK3 (TRKC)","VEGFA-VEGFR2 Pathway","G alpha (q) signalling events","Host Interactions of HIV factors","Transcriptional regulation by RUNX1","Drug resistance of PDGFR mut
ants","G2/M Transition","Signaling by ROBO receptors","Signaling by FGFR2 in disease","Toll Like Receptor 2 (TLR2) Cascade","Toll Like Receptor 5 (TLR5) Cascade",Interleukin-3,"Interleukin-5 and GM-CS
F signaling","PI Metabolism","Signaling by RAS mutants","RAF/MAP kinase cascade","Insulin receptor signalling cascade","Caspase activation via Dependence Receptors in the absence of ligand","Interleuk
in-2 family signaling","GABA receptor activation","Regulation of TP53 Activity","Leishmania phagocytosis","Signalling to ERKs","EPHA-mediated growth cone collapse","FGFR1 mutant receptor activation","
Mitotic Anaphase","Signaling by FGFR3 point mutants in cancer","VEGF binds to VEGFR leading to receptor dimerization","Anti-inflammatory response favouring Leishmania parasite infection","Activated NT
RK3 signals through PI3K","EPHB-mediated forward signaling","Gastrin-CREB signalling pathway via PKC and MAPK","The role of Nef in HIV-1 replication and disease pathogenesis","RUNX1 regulates transcri
ption of genes involved in BCR signaling","Imatinib-resistant PDGFR mutants","Centrosome maturation","Role of ABL in ROBO-SLIT signaling","FGFR2 mutant receptor activation","Toll Like Receptor TLR6:TL
R2 Cascade","MyD88 cascade initiated on plasma membrane","Synthesis of PIPs at the plasma membrane","Signaling downstream of RAS mutants","IRS-mediated signalling","Interleukin-2 signaling","VEGFR2 me
diated cell proliferation","Regulation of TP53 Activity through Phosphorylation","FCGR3A-mediated phagocytosis","Signalling to RAS","Signaling by activated point mutants of FGFR1","Separation of Siste
r Chromatids","FGFR3 mutant receptor activation","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin","Nef and signal transduction","Nef-mediates down modulation of cell surface receptor
s by recruiting them to clathrin adapters","Loss of proteins required for interphase microtubule organization from the centrosome","Activated point mutants of FGFR2","MyD88:MAL(TIRAP) cascade initiate
d on plasma membrane","MAP kinase activation","Regulation of TP53 Expression and Degradation","PI3K Cascade","p38MAPK events","Signaling by activated point mutants of FGFR3","Nef Mediated CD4 Down-reg
ulation","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuclear events mediated by MAP kinases","Regulation of TP53 Degradation","CREB phosphorylation"}

> <broad_targets>
{AURKA}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{NCGC00346488-01,NCGC0034648801,NCGC00346488-06,NCGC0034648806,MLN8054,869363-13-3,869363133,MLN-8054,"MLN 8054",UNII-BX854EHD63,UNIIBX854EHD63,BX854EHD63,CHEMBL259084,ZZL,Kinome_1204,Kinome1204,Kinom
e-1204,"Kinome 1204",cc-475,cc475,MLS006011043,C25H15ClF2N4O2,SCHEMBL621589,GTPL5696,BDBM31093,CHEBI:91366,DTXSID10235987,cid_11712649,cid11712649,cid-11712649,"cid 11712649",HMS3265K23,T6315,S1100}

> <pdid>
PD011139

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{11712649}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0
    8.6920    3.3595    0.0000 O   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6208    2.6954    0.0000 C   0  0
   13.0832    2.3617    0.0000 C   0  0
   14.1034    3.4613    0.0000 F   0  0
   13.5253    0.9283    0.0000 C   0  0
   12.5051   -0.1713    0.0000 C   0  0
   12.9472   -1.6046    0.0000 F   0  0
   11.0427    0.1625    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 19  1  0
 35 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22372

> <plate>
PLATE 005

> <well>
G11

> <supplier_cmpd_name>
LY411575

> <ctcr_id>
5250

> <supplier_cmpd_id>
T6063

> <smiles>
CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN,SPPL2A}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel",Hydrolase,"Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22
A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Nervous system development","Death Receptor Signalling","Axon guidance","TNF signaling","EPH-Ephrin signaling","Regulation of TNFR1 signaling","EPH-ephr
in mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{"LY-411575 isomer 1","LY411575 isomer 1",1103722-91-3,1103722913,SCHEMBL20495533,HMS3656B17,HMS3743M13,AK473865,DA-33418,DA33418,FT-0772846,FT0772846,1103516-01-3,1103516013,T6063,S2714,LY411575}

> <pdid>
PD010875

> <targets>
{Gamma-secretase}

> <classes>
{Proteases}

> <pubchem_cids>
{10205993}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 45 49  0  0  0  0            999 V2000
    3.8983   -0.7566    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 N   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4469    1.8311    0.0000 C   0  0
   -7.4153    2.9701    0.0000 C   0  0
   -8.8906    2.6991    0.0000 C   0  0
   -9.3937    1.2860    0.0000 C   0  0
   -8.4213    0.1438    0.0000 C   0  0
   -6.9460    0.4147    0.0000 C   0  0
   -8.9246   -1.2701    0.0000 C   0  0
  -10.3998   -1.5420    0.0000 F   0  0
   -7.9520   -2.4120    0.0000 F   0  0
   -9.4270   -2.6835    0.0000 F   0  0
   -9.8635    3.8419    0.0000 C   0  0
   -9.5287    4.7843    0.0000 F   0  0
  -11.3387    3.5705    0.0000 F   0  0
  -10.5121    4.6031    0.0000 F   0  0
   -4.8211    4.6570    0.0000 C   0  0
   -3.9442    5.8750    0.0000 C   0  0
   -4.5573    7.2440    0.0000 C   0  0
   -3.6784    8.4595    0.0000 C   0  0
   -2.1863    8.3061    0.0000 C   0  0
   -1.5731    6.9372    0.0000 C   0  0
   -2.4520    5.7217    0.0000 C   0  0
   -1.3044    9.5205    0.0000 C   0  0
    0.1876    9.3650    0.0000 O   0  0
   -1.9152   10.8905    0.0000 N   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4824    7.2371    0.0000 O   0  0
    1.0592    8.6761    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  3  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13  9  1  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 14  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 11 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 10 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 44 45  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22373

> <plate>
PLATE 005

> <well>
H2

> <supplier_cmpd_name>
Apoptozole

> <ctcr_id>
11618

> <supplier_cmpd_id>
T3293

> <smiles>
COC1=CC=C(C=C1)C2=C(N(C(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)CC4=CC=C(C=C4)C(=O)N)C5=CC=C(C=C5)OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Apoptozole,1054543-47-3,1054543473,"Apoptosis Activator VII",UNII-WD0EH16QCD,UNIIWD0EH16QCD,WD0EH16QCD,"Apoptosis Activator VII, Apoptozole",SCHEMBL2105872,CHEMBL3416503,BCP18667,EX-A1200,EXA1200,MFC
D19443178,s8365,ZINC68107504,AKOS032944946,CCG-270274,CCG270274,CS-5990,CS5990,NCGC00386734-01,NCGC0038673401,A,T3293}

> <pdid>
PD016413

> <targets>
{HSC70,HSP70,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{24894064}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 45  0  0  1  0            999 V2000
    4.4559   -9.3785    0.0000 C   0  0
    4.3544   -7.8820    0.0000 C   0  0
    3.0073   -7.2220    0.0000 C   0  0
    3.1092   -8.7184    0.0000 C   0  0
    5.5998   -7.0445    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0  1  0  0  0
    6.2484   -4.2507    0.0000 C   0  0  2  0  0  0
    5.2447   -3.1359    0.0000 C   0  0  2  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    4.0312   -5.2378    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5987   -1.5039    0.0000 O   0  0
    1.2934   -3.7508    0.0000 N   0  0
   -0.0049   -2.9977    0.0000 C   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
   -3.8918   -0.7286    0.0000 C   0  0
   -3.8835    0.7714    0.0000 O   0  0
   -5.1953   -1.4710    0.0000 O   0  0
   -1.3162   -5.2432    0.0000 O   0  0
   -2.6194   -5.9860    0.0000 C   0  0
    5.5480   -1.6662    0.0000 C   0  0
    4.5130   -0.5877    0.0000 C   0  0
    4.9319    0.8526    0.0000 C   0  0
    6.3887    1.2101    0.0000 C   0  0
    7.4266    0.1272    0.0000 C   0  0
    7.0078   -1.3131    0.0000 C   0  0
    3.8939    1.9355    0.0000 Cl  0  0
    3.0564   -0.9456    0.0000 F   0  0
    6.8330   -2.8830    0.0000 C   0  0
    7.2405   -1.9698    0.0000 N   0  0
    7.1049   -5.4671    0.0000 C   0  0
    8.5989   -5.3325    0.0000 C   0  0
    9.4624   -6.5589    0.0000 C   0  0
    8.8320   -7.9201    0.0000 C   0  0
    7.3381   -8.0547    0.0000 C   0  0
    6.4745   -6.8282    0.0000 C   0  0
    9.6956   -9.1465    0.0000 Cl  0  0
    9.2292   -3.9714    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  9 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  1  0
  8 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 27 31  1  0
 26 32  1  0
  7 33  1  6
 33 34  3  0
  7 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 36 42  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22374

> <plate>
PLATE 005

> <well>
H3

> <supplier_cmpd_name>
Idasanutlin

> <ctcr_id>
11961

> <supplier_cmpd_id>
T6254

> <smiles>
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)Nc1c(cc(cc1)C(=O)O)OC)c1c(c(ccc1)Cl)F)(C#N)c1c(cc(cc1)Cl)F

> <pd_targets>
{MDM2,TP53}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein",Ligase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
{MDM2,TP53}

> <broad_moa>
{"MDM inhibitor"}

> <synonyms>
{Idasanutlin,1229705-06-9,1229705069,RG7388,RG-7388,"Idasanutlin (RG-7388)","Idasanutlin (RG7388)",UNII-QSQ883V35U,UNIIQSQ883V35U,RO5503781,QSQ883V35U,CHEMBL2402737,RO-5503781,"Idasanutlin (USAN:INN)"
,RG-7388;Idasanutlin,RG7388;Idasanutlin,"Idasanutlin (USAN/INN)",SCHEMBL442856,C31H29Cl2F,T6254}

> <pdid>
PD021586

> <targets>
{Mdm2,E1/E2/E3 Enzyme,MDM-2/p53}

> <classes>
{Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{53358942}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  1  0            999 V2000
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.0128    6.0039    0.0000 Cl  0  0
   -5.2089    5.9859    0.0000 F   0  0
   -5.1992    2.9855    0.0000 S   0  0
   -6.5006    3.7314    0.0000 O   0  0
   -6.4960    2.2316    0.0000 O   0  0
   -5.1950    1.4847    0.0000 N   0  0
   -6.4921    0.7298    0.0000 C   0  0
   -7.7923    1.4779    0.0000 C   0  0
   -9.0903    0.7261    0.0000 C   0  0
   -9.0882   -0.7739    0.0000 C   0  0
   -7.7881   -1.5221    0.0000 C   0  0
   -6.4901   -0.7702    0.0000 C   0  0
   -5.1900   -1.5184    0.0000 F   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  0
  9  1  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22375

> <plate>
PLATE 005

> <well>
H4

> <supplier_cmpd_name>
ABT-639

> <ctcr_id>
11782

> <supplier_cmpd_id>
T3703

> <smiles>
C1C[C@@H]2CN(CCN2C1)C(=O)c1cc(c(cc1Cl)F)S(=O)(=O)Nc1ccccc1F

> <pd_targets>
{CACNA1H,CACNA1G,CACNA1I}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Voltage-gated calcium channel"}

> <pathway_chembl>
{"Ion channels","Voltage-gated ion channels","Voltage-gated calcium channels"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","NCAM signaling for neurite out-growth","NCAM1 interactions"}

> <broad_targets>
{CACNA1G,CACNA1H,CACNA1I}

> <broad_moa>
{"calcium channel blocker"}

> <synonyms>
{BT63,ABT-639,ABT639,1235560-28-7,1235560287,"ABT 639",UNII-0G7D0CQ88I,UNII0G7D0CQ88I,0G7D0CQ88I,CHEMBL3589557,"ABT-639 free base","ABT639 free base",SCHEMBL400073,GTPL7721,CHEMBL3590674,BCP17732,EX-A
1021,EXA1021,BDBM50095309,MFCD29924737,AKOS030526344,ZINC113741875,CS-5515,CS5515,DB15055,SB19105,BS-15039,BS15039,HY-197,HY197,T3703}

> <pdid>
PD046641

> <targets>
{Calcium Channel}

> <classes>
{Membrane transporter/Ion channel,Membrane Transporter/Ion Channel,Neuronal Signaling}

> <pubchem_cids>
{46851313}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 26  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    0.0000    3.0008    0.0000 P   0  0
    1.2985    3.7517    0.0000 O   0  0
   -1.2993    3.7504    0.0000 O   0  5
   -0.0007    4.5008    0.0000 O   0  5
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 O   0  0
    3.8971    0.7500    0.0000 C   0  0
    3.8971   -0.7500    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
    5.1968   -1.5004    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    7.7950   -1.5045    0.0000 C   0  0
    7.7926   -3.0045    0.0000 C   0  0
    6.4924   -3.7525    0.0000 C   0  0
    5.1945   -3.0004    0.0000 C   0  0
    9.0952   -0.7566    0.0000 F   0  0
   14.0959    0.3746    0.0000 Na  0  3
   11.5959    0.3746    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  1  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 20 24  1  0
M  CHG  4  11  -1  12  -1  25   1  26   1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22376

> <plate>
PLATE 005

> <well>
H5

> <supplier_cmpd_name>
TRX818

> <ctcr_id>
13021

> <supplier_cmpd_id>
T3389

> <smiles>
c12c(c(c(cc1)OC)P(=O)([O-])[O-])c(=O)cc([nH]2)c1cc(ccc1)F.[Na+].[Na+]

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Foslinanib sodium",1256037-58-7,1256037587,"1256037-58-7 (sodium)","1256037587 (sodium)","TRX-818 sodium","TRX818 sodium","TRX818; TRX-818 sodium","TRX818; TRX818 sodium",EX-A580,EXA580,MFCD28167981
,CVM-1118(CVM1118),CVM1118(CVM1118),B5932,A14150,J-690105,J690105,"Sodium (2-(3-fluorophenyl)-4-hydroxy-6-methoxyquinolin-5-yl)phosphonate","Sodium (2(3fluorophenyl)4hydroxy6methoxyquinolin5yl)phospho
nate",T3389,TRX818}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{124080980}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    1.2941   -3.7520    0.0000 C   0  0
    1.2894   -5.2521    0.0000 C   0  0
   -0.0120   -5.9981    0.0000 C   0  0
   -1.3087   -5.2440    0.0000 C   0  0
   -1.3040   -3.7440    0.0000 C   0  0
   -0.0027   -2.9981    0.0000 C   0  0
   -2.6123   -5.9877    0.0000 C   0  0
   -3.9079   -5.2319    0.0000 O   0  0
   -2.6196   -7.4877    0.0000 O   0  0
   -0.0166   -7.4980    0.0000 O   0  0
    5.1873   -7.5117    0.0000 S   0  0
    3.8894   -6.7597    0.0000 O   0  0
    3.8869   -8.2595    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4824   -9.7648    0.0000 C   0  0
    7.7799  -10.5175    0.0000 C   0  0
    9.0805   -9.7701    0.0000 C   0  0
    9.0835   -8.2701    0.0000 C   0  0
    7.7860   -7.5175    0.0000 C   0  0
    7.7891   -6.0175    0.0000 F   0  0
   10.3841   -7.5228    0.0000 F   0  0
   10.3780  -10.5228    0.0000 F   0  0
    7.7768  -12.0175    0.0000 F   0  0
    5.1818  -10.5121    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 22 29  1  0
  2 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 38 39  1  0
 37 40  1  0
 36 41  1  0
 35 42  1  0
 34 43  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22377

> <plate>
PLATE 005

> <well>
H6

> <supplier_cmpd_name>
BP-1-102

> <ctcr_id>
11539

> <supplier_cmpd_id>
T3708

> <smiles>
CN(CC(=O)N(Cc1ccc(cc1)C1CCCCC1)c1cc(c(cc1)C(=O)O)O)S(=O)(=O)c1c(c(c(c(c1F)F)F)F)F

> <pd_targets>
{STAT3}

> <pathway_gtopdb>
{"Transcription factor"}

> <pathway_chembl>
{"Other protein targets","Transcription factors","STAT transcription factors"}

> <pathway_reactome>
{Disease,"Diseases of signal transduction by growth factor receptors and second messengers","Signaling by FGFR in disease","Signaling by FGFR1 in disease","FGFR1 mutant receptor activation","Signaling
 by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{P110,BP-1-102,BP1102,1334493-07-0,1334493070,CHEMBL1829876,SCHEMBL10243263,BCP24676,EX-A1295,EXA1295,BDBM50353432,NSC764037,s7769,ZINC72116229,AKOS027423125,CCG-270277,CCG270277,CS-6205,CS6205,NSC-76
4037,"STAT3 Inhibitor XVIII, BP-1-102","STAT3 Inhibitor XVIII, BP1102",NCGC00345808-01,NCGC0034580801,AK474605,BS-15204,BS15204,HY-100493,HY100493,T3708}

> <pdid>
PD063511

> <targets>
{STAT3}

> <classes>
{"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{53388144}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
   11.6934    3.7454    0.0000 C   0  0
   10.3951    2.9942    0.0000 N   0  0
   10.3965    1.4942    0.0000 C   0  0
    9.0982    0.7430    0.0000 C   0  0
    7.7983    1.4917    0.0000 N   0  0
    7.7970    2.9918    0.0000 C   0  0
    9.0954    3.7430    0.0000 C   0  0
    6.4981    0.7422    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0156   -5.9927    0.0000 N   0  0
    1.3117   -5.2360    0.0000 C   0  0
    1.3039   -3.7360    0.0000 O   0  0
    2.6156   -5.9792    0.0000 C   0  0
    3.9109   -5.2229    0.0000 C   0  0
    7.7957   -1.5087    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 17  1  0
 18 22  1  0
 22 23  2  3
 23 15  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
  9 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22378

> <plate>
PLATE 005

> <well>
H7

> <supplier_cmpd_name>
Avitinib

> <ctcr_id>
11540

> <supplier_cmpd_id>
T3024

> <smiles>
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)F

> <pd_targets>
{JAK2,JAK3,EGFR,JAK1,BTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase Tec family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Janus kinase (JakA) family","Type I RTKs: ErbB (ep
idermal growth factor) receptor family","Tec family"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction",Disease,Mitotic,"Cytokine Signaling in Immune system","Signaling by GPCR","Infectious disease","Mitotic G1 phase and G1/S transition","Signaling by 
Interleukins","GPCR downstream signalling","Interferon Signaling","Leishmania infection","G1 Phase","Interleukin-2 family signaling","G alpha (q) signalling events","Antiviral mechanism by IFN-stimula
ted genes","Parasite infection","Cyclin D associated events in G1","Interleukin-15 signaling","Gastrin-CREB signalling pathway via PKC and MAPK","ISG15 antiviral mechanism","Leishmania phagocytosis","
EGFR Transactivation by Gastrin","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{Avitinib,Abivertinib,1557267-42-1,1557267421,AC0010,AC0010MA,EX-ACEA0010,EXACEA0010,ACEA100610,"Abivertinib (USAN)","1557267-42-1 (free base)","1557267421 (free base)",AC-0010,A610,"Avitinib (AC0010)
","Avitinib free base",UNII-CER0OPG92L,UNIICER0OPG92L,CER0OPG92L,"avitinib (superceded INN)",CHEMBL4297865,SC,T3024}

> <pdid>
PD053571

> <targets>
{EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{72734520}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    0.7923   -6.4420    0.0000 C   0  0
    1.9143   -5.4464    0.0000 O   0  0
    1.6137   -3.9759    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8983    0.7459    0.0000 C   0  0
    4.2567    0.5878    0.0000 N   0  0
    3.5337    1.8553    0.0000 C   0  0
    4.8549    2.5655    0.0000 C   0  0
    5.5651    1.2442    0.0000 C   0  0
    5.2885    3.9960    0.0000 O   0  0
    6.7498    4.3380    0.0000 C   0  0
    7.1871    5.7729    0.0000 C   0  0
    8.6483    6.1118    0.0000 C   0  0
    9.6724    5.0158    0.0000 C   0  0
    9.2353    3.5809    0.0000 C   0  0
    7.7740    3.2420    0.0000 C   0  0
   11.1336    5.3547    0.0000 F   0  0
    6.1630    6.8689    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
 23 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22379

> <plate>
PLATE 005

> <well>
H8

> <supplier_cmpd_name>
PF-3274167

> <ctcr_id>
12841

> <supplier_cmpd_id>
T3347

> <smiles>
COCc1nnc(n1c1cnc(cc1)OC)N1CC(C1)Oc1c(cc(cc1)F)Cl

> <pd_targets>
{OPRK1,GHSR,OXTR,TACR1,AVPR2,AVPR1A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Opioid receptor","GRP-related receptor","Vasopressin and oxytoci
n receptor","Neurokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Opioid receptors","Ghrelin receptor","Vasopressin and oxytocin receptors","Tachykinin receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction",Disease,"RNA Polymerase II Transcription","Signaling by GPCR","Infectious disease","Generic Transcription Pathway","GPCR ligand binding","Leish
mania infection","Transcriptional Regulation by MECP2","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","MECP2 regulates neuronal receptors and channels","Peptide ligan
d-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Vasopressin-like receptors","Tachykinin receptors bind tachykinins","ADORA2B mediated anti-inflammatory cytok
ines production"}

> <broad_targets>
{AVPR1A,OXTR}

> <broad_moa>
{"oxytocin receptor antagonist"}

> <synonyms>
{F327416,HY-15023,HY15023,B5924,"PF 3274167",PF-3274167,PF3274167,Cligosiban,900510-03-4,900510034,UNII-D361S17AIF,UNIID361S17AIF,CHEMBL594828,D361S17AIF,"Cligosiban (INN)",SCHEMBL4126605,EX-A297,EXA2
97,BCP08878,BDBM50305506,ZINC38239529,CS-5337,CS5337,J-690387,J690387,"PF-03274167; PF 03274167; PF03274167;PF3274167;","PF03274167; PF 03274167; PF03274167;PF3274167;",T3347}

> <pdid>
PD052560

> <targets>
{OXTR}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11683187}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 11 12  0  0  0  0            999 V2000
    2.7248   -1.2135    0.0000 B   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    3.1882   -2.6401    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  2  1  0
  7 10  1  0
  1 11  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22380

> <plate>
PLATE 005

> <well>
H9

> <supplier_cmpd_name>
Tavaborole

> <ctcr_id>
11244

> <supplier_cmpd_id>
T3349

> <smiles>
B1(c2c(CO1)cc(cc2)F)O

> <pd_targets>
{CDC60,CA2,CA1}

> <pathway_gtopdb>
{Enzyme,Ligase,Lyase}

> <pathway_chembl>
{Enzymes,"Carbonic anhydrases"}

> <pathway_reactome>
{"Transport of small molecules","Immune System","O2/CO2 exchange in erythrocytes","Cytokine Signaling in Immune system","Erythrocytes take up carbon dioxide and release oxygen","Signaling by Interleuk
ins","Interleukin-12 family signaling","Interleukin-12 signaling","Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation"}

> <broad_targets>
{}

> <broad_moa>
{"leucyl-tRNA synthetase inhibitor"}

> <synonyms>
{Tavaborole,174671-46-6,174671466,"174671 46 6",AN-2690,AN2690,"AN 2690","5-FLUOROBENZO(C)(1,2)OXABOROL-1(3H)-OL","5FLUOROBENZO(C)(1,2)OXABOROL1(3H)OL","5 FLUOROBENZO(C)(1,2)OXABOROL 1(3H) OL","2,1-Be
nzoxaborole, 5-fluoro-1,3-dihydro-1-hydroxy-","2,1Benzoxaborole, 5fluoro1,3dihydro1hydroxy",T4040,T3349,AN2718}

> <pdid>
PD009394

> <targets>
{Antifungal,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{11499245}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -3.8976    0.7553    0.0000 O   0  0
   -2.5951    3.0039    0.0000 N   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8934    5.2570    0.0000 C   0  0
   -5.1924    6.0070    0.0000 C   0  0
   -6.4915    5.2571    0.0000 C   0  0
   -6.4915    3.7571    0.0000 C   0  0
   -5.1925    3.0070    0.0000 N   0  0
   -7.7912    3.0067    0.0000 C   0  0
   -7.9268    1.5256    0.0000 N   0  0
   -9.3935    1.2115    0.0000 N   0  0
  -10.1455    2.5093    0.0000 C   0  0
   -9.1436    3.6256    0.0000 N   0  0
   -9.4492    5.0923    0.0000 C   0  0
  -10.8736    5.5625    0.0000 C   0  0
   -8.3301    6.0911    0.0000 C   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 C   0  0
    6.4458    1.8433    0.0000 C   0  0
    7.6398    1.0791    0.0000 C   0  0
    7.6603    2.5789    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22381

> <plate>
PLATE 005

> <well>
H10

> <supplier_cmpd_name>
Selonsertib

> <ctcr_id>
11784

> <supplier_cmpd_id>
T3350

> <smiles>
Cc1c(cc(c(c1)F)C(=O)Nc1cccc(n1)c1nncn1C(C)C)n1cc(nc1)C1CC1

> <pd_targets>
{MAP3K5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE11 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE11 family"}

> <pathway_reactome>
{"Cellular responses to external stimuli","Cellular responses to stress","Cellular Senescence","Oxidative Stress Induced Senescence"}

> <broad_targets>
{}

> <broad_moa>
{"MAP kinase activator"}

> <synonyms>
{Selonsertib,1448428-04-3,1448428043,GS-4997,GS4997,UNII-NS3988A2TC,UNIINS3988A2TC,"Selonsertib free base",Selonsertib(GS-4997),Selonsertib(GS4997),"GS 4997",NS3988A2TC,"1448428-04-3 (free base)","144
8428043 (free base)","Selonsertib (INN)","Selonsertib (GS-4997)","Selonsertib (GS4997)",NJV,SelonsertibGS-4997,SelonsertibGS4997,"GS-4997; Selonsertib","GS4997; Selonsertib",Selonserti,T3350}

> <pdid>
PD050525

> <targets>
{ASK1,Apoptosis,MAP3K}

> <classes>
{Apoptosis,MAPK/ERK Pathway}

> <pubchem_cids>
{71245288}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 31  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 S   0  0
    2.5923   -4.5039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4848   -8.2644    0.0000 F   0  0
    3.8869   -8.2595    0.0000 F   0  0
    5.1844   -9.0117    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -5.1792   -7.5134    0.0000 F   0  0
   -6.4849   -5.2675    0.0000 F   0  0
   -6.4803   -6.7673    0.0000 F   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1939   -3.0126    0.0000 C   0  0
   -6.4955   -2.2672    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27 18  1  0
 27 28  1  0
 28 29  3  0
 16 30  2  0
 30 12  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22382

> <plate>
PLATE 005

> <well>
H11

> <supplier_cmpd_name>
Bay 59-3074

> <ctcr_id>
13623

> <supplier_cmpd_id>
T3699

> <smiles>
O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc(C(F)(F)F)c2C#N)c1

> <pd_targets>
{CNR2,KMT2A,MEN1,CNR1,RORC}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Transcription factor","Family A G protein-coupled receptor",Reader,"Nuclear receptor","Small molecule receptor (family A GPCR)",Bromodomain,"Nuclear hormon
e receptor subfamily 1","Lipid-like ligand receptor (family A GPCR)","Nuclear hormone receptor subfamily 1 group F","Cannabinoid receptor","Nuclear hormone receptor subfamily 1 group F member 3"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Nuclear hormone receptors","Cannabinoid receptors","1F. Retinoic acid-related orphans"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR downstream signalling","Generic Transcription Pathway","G alpha (i) signalling even
ts","Transcriptional regulation by RUNX3","RUNX3 Regulates Immune Response and Cell Migration"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AY 59307","BAY 59-3074","BAY 593074",406205-74-1,406205741,BAY-59-3074,BAY593074,BAY-593074,UNII-5FO5Z101GU,UNII5FO5Z101GU,5FO5Z101GU,CHEMBL1354658,SCHEMBL6230794,BDBM86514,CHEBI:92339,GTPL10348,HMS
3269K19,BCP18330,EX-A1065,EXA1065,ZINC3949401,MFCD09027365,AKOS024457134,"BAY59 3074",CS-5806,CS5806,NCGC0,T3699,"Bay 59-3074"}

> <pdid>
PD070554

> <targets>
{CB1,CB2,Cannabinoid Receptor}

> <classes>
{GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{10479060}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 N   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.8010    1.4796    0.0000 N   0  0
   -9.0971    0.7229    0.0000 C   0  0
   -9.0893   -0.7771    0.0000 O   0  0
  -10.4010    1.4661    0.0000 C   0  0
  -11.6975    0.7116    0.0000 C   0  0
  -12.9991    1.4571    0.0000 C   0  0
  -13.0044    2.9571    0.0000 C   0  0
  -11.7079    3.7116    0.0000 C   0  0
  -10.4063    2.9662    0.0000 C   0  0
   -9.1099    3.7207    0.0000 F   0  0
  -14.3060    3.7026    0.0000 F   0  0
  -11.6923   -0.7884    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 22 26  1  0
 20 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22383

> <plate>
PLATE 006

> <well>
A2

> <supplier_cmpd_name>
Lasmiditan

> <ctcr_id>
12039

> <supplier_cmpd_id>
T3704

> <smiles>
CN1CCC(CC1)C(=O)c1nc(ccc1)NC(=O)c1c(cc(cc1F)F)F

> <pd_targets>
{HTR1F}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Lasmiditan,439239-90-4,439239904,"2,4,6-Trifluoro-N-(6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl)benzamide","2,4,6TrifluoroN(6(1methylpiperidine4carbonyl)pyridin2yl)benzamide",COL-144,COL144,lasmit
idan,UNII-760I9WM792,UNII760I9WM792,LY573144,"2,4,6-trifluoro-N-(6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl)benzamide","2,4,6trifluoroN(6(1methylpiperidine4carbonyl)pyridin2yl)benzamide","439239-90
-4 (free base","439239904 (free base",T3704}

> <pdid>
PD049876

> <targets>
{5-HT1F}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{11610526}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 36  0  0  0  0            999 V2000
    5.6947   -3.4324    0.0000 F   0  0
    4.2010   -3.2956    0.0000 C   0  0
    3.2995   -4.4945    0.0000 F   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 N   0  0
   -5.1835   -6.0134    0.0000 C   0  0
   -6.4799   -6.7679    0.0000 N   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 N   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.0503    8.5140    0.0000 C   0  0
   -0.0138    9.5713    0.0000 O   0  0
   -1.0710    8.5072    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 16 20  1  0
 20 21  3  0
 12 22  2  0
 22  8  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22384

> <plate>
PLATE 006

> <well>
A3

> <supplier_cmpd_name>
GNE-3511

> <ctcr_id>
11620

> <supplier_cmpd_id>
T3707

> <smiles>
FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1

> <pd_targets>
{RPS6KB1,MAP3K12,MAP3K11,MAPK9,MAPK10,MAP3K9,MAP3K10,MAP3K13,MAPK8}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","STE protein kinase group","TKL protein kinase group","CMGC protein kinase group","AGC protein kinase RSK family","TKL protein kinase MLK fam
ily","CMGC protein kinase MAPK family","AGC protein kinase p70 subfamily","TKL protein kinase MLK subfamily","CMGC protein kinase JNK subfamily","TKL protein kinase LZK subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","AGC: Containing PKA",PKG,"PKC families","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","RSK family","TKL: Tyrosine 
kinase-like","Mitogen-activated protein kinases (MAP kinases)","p70 subfamily","Mixed Lineage Kinase (MLK) family","JNK subfamily","LZK subfamily","MLK subfamily"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Immune System","MTOR signalling","Diseases of signal transduction by growth factor receptors and second messengers","Innate Immune System","mTORC1-mediated signalling",
"Oncogenic MAPK signaling","Toll-like Receptor Cascades","Signaling by RAS mutants","Toll Like Receptor 5 (TLR5) Cascade","Signaling downstream of RAS mutants","MyD88 cascade initiated on plasma membr
ane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE351,GNE-3511,GNE3511,1496581-76-0,1496581760,"GNE 3511",CHEMBL3393333,"L-163,101","L163,101",162112-43-8,162112438,GTPL9355,SCHEMBL15602439,BCP19925,EX-A1294,EXA1294,"GNE3511;GNE 3511",BDBM50059190
,ZINC207101276,CS-5852,CS5852,SB17261,"compound 26 (PMID: 25341110)",NCGC00384250-01,NCGC0038425001,HY-12947,HY12947,Q27455,T3707}

> <pdid>
PD003217

> <targets>
{DLK,MAP3K12,MAP3K}

> <classes>
{DNA Damage/DNA Repair,MAPK,MAPK/ERK Pathway}

> <pubchem_cids>
{72547959}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    2.5972    1.5031    0.0000 C   0  0
    3.8976    0.7554    0.0000 O   0  0
    2.5951    3.0039    0.0000 N   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 N   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 C   0  0
    5.1925    3.0071    0.0000 C   0  0
    7.7912    3.0068    0.0000 C   0  0
    9.0915    3.7547    0.0000 C   0  0
   10.3894    3.0027    0.0000 N   0  0
   10.3870    1.5027    0.0000 C   0  0
    9.0868    0.7547    0.0000 C   0  0
    7.7889    1.5067    0.0000 C   0  0
    9.0845   -0.7460    0.0000 N   0  0
   10.3812   -1.5002    0.0000 C   0  0
   10.3764   -3.0002    0.0000 C   0  0
    9.0750   -3.7461    0.0000 O   0  0
    7.7784   -2.9921    0.0000 C   0  0
    7.7831   -1.4921    0.0000 C   0  0
   11.6872    0.7529    0.0000 O   0  0
   12.9870    1.5032    0.0000 C   0  0
   14.2875    0.7557    0.0000 C   0  0
   15.5851    1.5082    0.0000 C   0  0
   15.5823    3.0082    0.0000 O   0  0
   14.2818    3.7557    0.0000 C   0  0
   12.9842    3.0032    0.0000 C   0  0
    7.7904    6.0072    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 23 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 33  1  0
 17 39  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22385

> <plate>
PLATE 006

> <well>
A4

> <supplier_cmpd_name>
RAF709

> <ctcr_id>
12482

> <supplier_cmpd_id>
T3711

> <smiles>
c1c(cc(cc1)C(F)(F)F)C(=O)Nc1cnc(c(c1)c1cnc(c(c1)N1CCOCC1)OC1CCOCC1)C

> <pd_targets>
{RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","MAPK1/MAPK3 signaling","Signaling by NTRKs","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Nega
tive regulation of MAPK pathway","Signalling to ERKs","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{RAF709,1628838-42-5,1628838425,RAF-709,CHEMBL3962812,SCHEMBL16035801,BDBM202784,BCP19140,EX-A1298,EXA1298,s8690,AKOS030632027,CCG-269969,CCG269969,CS-6074,CS6074,AK684355,BS-15948,BS15948,HY-100510,H
Y100510,J3.655.460F,A16842,"US9242969, 131",92J,T3711}

> <pdid>
PD064845

> <targets>
{B-Raf,C-Raf}

> <classes>
{MAPK}

> <pubchem_cids>
{90408826}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 58 63  0  0  0  0            999 V2000
   -6.8760   -7.4539    0.0000 C   0  0
   -5.6695   -6.5627    0.0000 C   0  0
   -4.2932   -7.1615    0.0000 C   0  0
   -4.1273   -8.6531    0.0000 N   0  0
   -5.3355   -9.5435    0.0000 C   0  0
   -6.7097   -8.9422    0.0000 O   0  0
   -5.1695  -11.0351    0.0000 C   0  0
   -3.7953  -11.6364    0.0000 C   0  0
   -6.3777  -11.9254    0.0000 N   0  0
   -6.2118  -13.4162    0.0000 C   0  0
   -3.0850   -6.2712    0.0000 C   0  0
   -1.7108   -6.8725    0.0000 O   0  0
   -3.2507   -4.7822    0.0000 N   0  0
   -4.5500   -4.0328    0.0000 C   0  0
   -4.2389   -2.5654    0.0000 C   0  0
   -5.2431   -1.4512    0.0000 O   0  0
   -2.7472   -2.4079    0.0000 C   0  0
   -2.1578   -3.7735    0.0000 C   0  0
   -0.6890   -4.0818    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8242   -5.7201    0.0000 N   0  0
    2.8566   -6.8072    0.0000 C   0  0
    2.7393   -8.3026    0.0000 C   0  0
    3.9757   -9.1519    0.0000 C   0  0
    3.8584  -10.6473    0.0000 F   0  0
    5.3294   -8.5058    0.0000 C   0  0
    5.4467   -7.0104    0.0000 C   0  0
    4.2103   -6.1611    0.0000 C   0  0
    4.0146   -4.6747    0.0000 C   0  0
    5.0902   -3.6319    0.0000 C   0  0
    4.7252   -2.1761    0.0000 C   0  0
    3.3378   -1.6401    0.0000 C   0  0
    3.4374   -0.1434    0.0000 C   0  0
    2.2851    0.8168    0.0000 O   0  0
    4.8916    0.2244    0.0000 C   0  0
    5.6908   -1.0450    0.0000 N   0  0
    7.1851   -1.1528    0.0000 C   0  0
    7.8392   -2.5027    0.0000 O   0  0
    8.0279    0.0890    0.0000 C   0  0
    7.3762    1.4410    0.0000 C   0  0
    8.2200    2.6812    0.0000 C   0  0
    9.5248   -0.0191    0.0000 N   0  0
   10.3677    1.2228    0.0000 C   0  0
    9.7136    2.5726    0.0000 O   0  0
   11.8646    1.1147    0.0000 C   0  0
   12.5187   -0.2352    0.0000 C   0  0
   12.7075    2.3565    0.0000 N   0  0
   14.2036    2.2485    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 29 23  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 32  1  0
 38 39  1  0
 39 30  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 41  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22386

> <plate>
PLATE 006

> <well>
A5

> <supplier_cmpd_name>
Birinapant

> <ctcr_id>
5467

> <supplier_cmpd_id>
T6007

> <smiles>
CCC(NC(=O)C(C)NC)C(=O)N1CC(O)CC1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4CC6CC(O)CN6C(=O)C(CC)NC(=O)C(C)NC

> <pd_targets>
{XIAP,BIRC2,BIRC7,BIRC3}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme}

> <pathway_chembl>
{"Other protein targets","Inhibitors of apoptosis (IAP) protein family"}

> <pathway_reactome>
{"Programmed Cell Death","Immune System",Apoptosis,"Innate Immune System","Intrinsic Pathway for Apoptosis","Toll-like Receptor Cascades","Apoptotic factor-mediated response","Toll Like Receptor 4 (TL
R4) Cascade","Cytochrome c-mediated apoptotic response","MyD88-independent TLR4 cascade","Formation of apoptosome","TRIF(TICAM1)-mediated TLR4 signaling","Regulation of the apoptosome activity","IKK c
omplex recruitment mediated by RIP1"}

> <broad_targets>
{BIRC2,XIAP}

> <broad_moa>
{"XIAP inhibitor"}

> <synonyms>
{HMS3652P14,DA-35027,DA35027,FT-0696610,FT0696610,S7015,Birinapant}

> <pdid>
PD010652

> <targets>
{IAP}

> <classes>
{Apoptosis}

> <pubchem_cids>
{75299860}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    6.6529    1.1556    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.0788   -1.3780    0.0000 C   0  0
    4.1703    0.3856    0.0000 O   0  0
    3.1510   -0.7161    0.0000 C   0  0
    3.5956   -2.1486    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -2.0840   -1.8307    0.0000 C   0  0
   -2.6720    0.7451    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2135   -2.9844    0.0000 N   0  0
    0.0000   -3.8661    0.0000 C   0  0
   -0.1560   -5.3568    0.0000 C   0  0
   -1.5264   -5.9669    0.0000 C   0  0
   -2.7399   -5.0853    0.0000 C   0  0
   -2.5831   -3.5935    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
   -0.0031    3.2314    0.0000 C   0  0
    1.2947    3.9836    0.0000 O   0  0
   -1.3039    3.9799    0.0000 C   0  0
   -1.3092    5.4799    0.0000 C   0  0
   -2.6108    6.2255    0.0000 C   0  0
   -3.9072    5.4710    0.0000 C   0  0
   -5.2088    6.2165    0.0000 F   0  0
   -3.9020    3.9710    0.0000 C   0  0
   -5.1985    3.2165    0.0000 F   0  0
   -2.6004    3.2255    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  2  0
 15  7  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 14  1  0
 22 17  1  0
  9 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22387

> <plate>
PLATE 006

> <well>
A6

> <supplier_cmpd_name>
Turofexorate Isopropyl

> <ctcr_id>
6406

> <supplier_cmpd_id>
T6053

> <smiles>
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4

> <pd_targets>
{PGR,AR,NR3C1,NR1H4,ESR1,NR3C2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfam
ily 1 group H","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4","Nuclear hormone receptor 
subfamily 3 group C member 1","Nuclear hormone receptor subfamily 1 group H member 4","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","1H. Liver X receptor-like receptors","3C. 3-Ketosteroid receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)",Metabolism,"Post-translational protein modification","RNA Polymerase II Transcription","Metabolism of lipids",SUMOylation,"Generic Transcrip
tion Pathway","Metabolism of steroids","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","FOXO-mediated transcription","Bile acid and bile salt metabolism","Transcripti
onal regulation by RUNX1","SUMOylation of intracellular receptors","RUNX2 regulates bone development","FOXO-mediated transcription of oxidative stress","metabolic and neuronal genes","Synthesis of bil
e acids and bile salts","RUNX1 regulates estrogen receptor mediated transcription","RUNX2 regulates osteoblast differentiation","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{NR1H4}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{629664-81-9,629664819,"Turofexorate isopropyl",WAY-362450,WAY362450,XL335,"Turofexorate Isopropyl (XL335)",FXR-450,FXR450,"WAY 362450","FXR 450",UNII-S6KDM312I5,UNIIS6KDM312I5,"XL 335",S6KDM312I5,XL-
335,"WAY-362450; XL335; FXR-450","WAY362450; XL335; FXR450","Turofexorate isopropyl (USAN:INN)",33Y,MLS006011,T6053,1749,S2694,"Turofexorate Isopropyl"}

> <pdid>
PD003423

> <targets>
{FXR,Autophagy}

> <classes>
{Others,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{10026128}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    1.6120   -3.9767    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.4437   -1.8466    0.0000 C   0  0
    7.0583   -0.4784    0.0000 O   0  0
    7.3222   -3.0635    0.0000 C   0  0
    8.8153   -2.9121    0.0000 N   0  0
    9.7955   -4.0306    0.0000 C   0  0
   11.1668   -3.4227    0.0000 C   0  0
   11.0124   -1.9307    0.0000 C   0  0
    9.5457   -1.6165    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22388

> <plate>
PLATE 006

> <well>
A7

> <supplier_cmpd_name>
IU1

> <ctcr_id>
4564

> <supplier_cmpd_id>
T6107

> <smiles>
Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3

> <pd_targets>
{KDM4E,USP14,TGR}

> <pathway_gtopdb>
{"Epigenetic regulator",Enzyme,Eraser,Protease,"Lysine demethylase","Cysteine protease","Jumonji domain-containing","Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Peptidases and proteinases","1.14.11.- Histone demethylases","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",Deubiquitination,"Ub-specific processing proteases"}

> <broad_targets>
{USP14}

> <broad_moa>
{"ubiquitin C-terminal hydrolase inhibitor"}

> <synonyms>
{314245-33-5,314245335,IU1,IU-1,"1-(1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone","1(1(4fluorophenyl)2,5dimethylpyrrol3yl)2pyrrolidin1ylethanone",CHEMBL1410015,MFCD01917473,"U
sp14 inhibitor",MLS001032847,GTPL8880,SCHEMBL6923146,ZINC38235,DTXSID80350196,HMS1726C11,HMS2742M13,HMS3653I09,HMS3743A07,AM,T6107,4088,S7134}

> <pdid>
PD003652

> <targets>
{Proteasome,DUB}

> <classes>
{Proteases}

> <pubchem_cids>
{675434}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    6.6534    1.1562    0.0000 N   0  0
    8.1173    0.8252    0.0000 C   0  0
    8.5619   -0.6073    0.0000 O   0  0
    9.1366    1.9269    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
   11.6208    2.6954    0.0000 C   0  0
   13.0832    2.3617    0.0000 C   0  0
   14.1034    3.4613    0.0000 F   0  0
   13.5253    0.9283    0.0000 C   0  0
   12.5051   -0.1713    0.0000 C   0  0
   12.9472   -1.6046    0.0000 F   0  0
   11.0427    0.1625    0.0000 C   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
    0.0000    3.2286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 18  1  0
 34 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22389

> <plate>
PLATE 006

> <well>
A8

> <supplier_cmpd_name>
Dibenzazepine

> <ctcr_id>
6205

> <supplier_cmpd_id>
T6135

> <smiles>
CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)c3ccccc3c4ccccc24

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AD clan","Aspartic protease A22A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{O0102,"gamma-Secretase Inhibitor XX","gammaSecretase Inhibitor XX",CHEMBL2130730,SCHEMBL18425107,HMS3656N15,NCGC00389645-02,NCGC0038964502,AK101890,DB-066402,DB066402,FT-0666470,FT0666470,T6135,S2711
,Dibenzazepine,YO-01027}

> <pdid>
PD010877

> <targets>
{Gamma-secretase}

> <classes>
{Proteases}

> <pubchem_cids>
{10115684}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2638   -2.2496    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1875    2.6385    0.0000 C   0  0
   -4.6545    2.9516    0.0000 F   0  0
   -2.1832    3.7527    0.0000 F   0  0
   -3.6501    4.0654    0.0000 F   0  0
   -3.1884   -2.6409    0.0000 C   0  0
   -2.2737   -3.8235    0.0000 C   0  0
   -2.8432   -5.2111    0.0000 C   0  0
   -4.3298   -5.4118    0.0000 C   0  0
   -4.8967   -6.8014    0.0000 C   0  0
   -3.9780   -7.9871    0.0000 O   0  0
   -6.3829   -7.0046    0.0000 N   0  0
   -5.2468   -4.2247    0.0000 C   0  0
   -6.7345   -4.4224    0.0000 N   0  0
   -7.6504   -3.2334    0.0000 C   0  0
   -9.1376   -3.4288    0.0000 C   0  0
  -10.0505   -2.2386    0.0000 C   0  0
   -9.4762   -0.8529    0.0000 C   0  0
  -10.3891    0.3374    0.0000 O   0  0
   -7.9890   -0.6574    0.0000 C   0  0
   -7.0761   -1.8476    0.0000 C   0  0
   -4.6773   -2.8370    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
 24 33  2  0
 33 17  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22390

> <plate>
PLATE 006

> <well>
A9

> <supplier_cmpd_name>
SNX-2112

> <ctcr_id>
7518

> <supplier_cmpd_id>
T6305

> <smiles>
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(=O)N)c(NC4CCC(O)CC4)c3

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1,HSP90B1}

> <pathway_gtopdb>
{"Other cytosolic protein","Other membrane protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{Metabolism,"Cell Cycle","Immune System","The citric acid (TCA) cycle and respiratory electron transport",Mitotic,"Cytokine Signaling in Immune system","Respiratory electron transport","ATP synthesis 
by chemiosmotic coupling","and heat production by uncoupling proteins.","Mitotic G2-G2/M phases","Signaling by Interleukins","G2/M Transition","Interleukin-4 and Interleukin-13 signaling","The role of
 GTSE1 in G2/M progression after G2 checkpoint","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic centrosomes"}

> <broad_targets>
{}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{SCHEMBL12685879,SNX-2112,SNX2112,"SNX 2112",908112-43-6,908112436,"908112 43 6",PF-04928473,PF04928473,"PF 04928473",UNII-10C9P3FFOW,UNII10C9P3FFOW,"UNII 10C9P3FFOW",CHEMBL560895,CHEMBL561224,10C9P3F
FOW,"SNX-2112 (PF-04928473)","SNX2112 (PF04928473)",S2639}

> <pdid>
PD003353

> <targets>
{HSP}

> <classes>
{}

> <pubchem_cids>
{24772860}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0976    3.7431    0.0000 F   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -6.4994   -0.7568    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22391

> <plate>
PLATE 006

> <well>
A10

> <supplier_cmpd_name>
VU 0357121

> <ctcr_id>
1587

> <supplier_cmpd_id>
T6725

> <smiles>
CCCCOc1ccc(cc1)C(=O)Nc2ccc(F)cc2F

> <pd_targets>
{GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM5}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{"VU 0357121",433967-28-3,433967283,"4-butoxy-N-(2,4-difluorophenyl)benzamide","4butoxyN(2,4difluorophenyl)benzamide",VU0357121,CHEMBL2151790,VU-0357121,"Cambridge id 6991768",cc-377,cc377,MLS00601179
3,GTPL6399,DTXSID10367833,EX-A195,EXA195,HMS3656J10,HMS3884B18,BCP04788,ZINC2999928,BDBM50392425,MFCD03243692,s2,T6725,S2795}

> <pdid>
PD010568

> <targets>
{GluR}

> <classes>
{"Neuronal Signaling"}

> <pubchem_cids>
{2296132}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 32  0  0  0  0            999 V2000
    3.2897   -2.4203    0.0000 O   0  0
    2.7771   -1.0106    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -2.5999    2.9986    0.0000 C   0  0
   -1.3004    3.7494    0.0000 C   0  0
   -1.2999    5.2494    0.0000 F   0  0
   -0.0012    4.4992    0.0000 F   0  0
   -0.0013    2.9994    0.0000 F   0  0
   -3.8990    0.7455    0.0000 S   0  0
   -2.5988   -0.0025    0.0000 O   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4978    0.7405    0.0000 C   0  0
   -7.7984    1.4878    0.0000 C   0  0
   -7.8015    2.9878    0.0000 C   0  0
   -6.5040    3.7405    0.0000 C   0  0
   -5.2034    2.9932    0.0000 C   0  0
    3.7425    0.1385    0.0000 C   0  0
    5.2197   -0.1220    0.0000 F   0  0
    4.7069    1.2874    0.0000 F   0  0
    3.2299    1.5482    0.0000 F   0  0
    1.7949   -2.1837    0.0000 C   0  0
    2.3086   -3.5930    0.0000 F   0  0
    0.8315   -3.3334    0.0000 F   0  0
    0.3175   -1.9244    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  2 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22392

> <plate>
PLATE 006

> <well>
A11

> <supplier_cmpd_name>
T0901317

> <ctcr_id>
1262

> <supplier_cmpd_id>
T6690

> <smiles>
OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F

> <pd_targets>
{NR1H3,NR1H2,NR1I2,RORC,MAPT,RORA,RORB,NR1H4,PSEN1,MAL32,RXRA,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Transcription factor","Other cytosolic protein","Ion channel",Enzyme,"Nuclear receptor","Other ion channel",Protease,"Nuclear hormone receptor subfamily 1","Miscellaneous ion channel","Aspartic prot
ease","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Presenilin ER Ca2+ leak channel family","Aspartic pr
otease AD clan","Nuclear hormone receptor subfamily 1 group H member 3","Nuclear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group F member 3","Nuclear hormone
 receptor subfamily 1 group F member 1","Nuclear hormone receptor subfamily 1 group H member 4","Aspartic protease A22A subfamily","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","Peptidases and proteinases","1H. Liver X receptor-like receptors","1I. Vitamin D receptor-like receptors","1F. Retinoic acid-related orphans","AD: Aspar
tic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Metabolism of proteins","Gene expression (Transcription)","Neuronal System",Metabolism,"Developmental Biology","Post-translational protein modification","RNA Polymerase II Transcription","Transmissi
on across Chemical Synapses","Metabolism of lipids","Nervous system development",SUMOylation,"Generic Transcription Pathway","Neurotransmitter receptors and postsynaptic signal transmission","Metaboli
sm of steroids","Axon guidance","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX3","Activation of NMDA receptors and postsynaptic events","Nuclear Receptor transcription
 pathway","Bile acid and bile salt metabolism","EPH-Ephrin signaling","SUMOylation of intracellular receptors","RUNX3 Regulates Immune Response and Cell Migration","Post NMDA receptor activation event
s","Synthesis of bile acids and bile salts","EPH-ephrin mediated repulsion of cells","Activation of AMPK downstream of NMDARs","Synthesis of bile acids and bile salts via 27-hydroxycholesterol"}

> <broad_targets>
{NCOA1,NCOA2,NR1H2,NR1H3,NR1I2,RXRB}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{T0901317,293754-55-9,293754559,"T 0901317",TO-901317,TO901317,T-0901317,UNII-A07663A39I,UNIIA07663A39I,CHEMBL62136,A07663A39I,T-1317,T1317,(3H)T0901317,SR-05000000453,SR05000000453,1pqc,2o9i,4nb6,"TO
 901317","T 1317",MLS002554297,SCHEMBL457231,C17H12F9NO3S,GTPL2755,DTXSID6040618,BDBM19993,HMS3,T6690,S7076}

> <pdid>
PD006125

> <targets>
{Liver X Receptor,Apoptosis,FXR,LXR,ROR}

> <classes>
{Others,Apoptosis,Metabolic Enzyme/Protease}

> <pubchem_cids>
{447912}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 27  0  0  1  0            999 V2000
   13.1886   -3.6010    0.0000 Cl  0  0
    4.6388   -8.1760    0.0000 N   0  0
    3.2151   -7.7040    0.0000 C   0  0
    2.0947   -8.7014    0.0000 O   0  0
    2.9122   -6.2341    0.0000 N   0  0
    4.0312   -5.2378    0.0000 C   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 S   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.7410   -4.0938    0.0000 C   0  0
    8.7076   -5.2343    0.0000 C   0  0
   10.1833   -4.9657    0.0000 C   0  0
   10.6886   -3.5534    0.0000 C   0  0
    9.7181   -2.4097    0.0000 C   0  0
   10.2234   -0.9973    0.0000 F   0  0
    8.2423   -2.6783    0.0000 C   0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22393

> <plate>
PLATE 006

> <well>
B2

> <supplier_cmpd_name>
AZD7762

> <ctcr_id>
7726

> <supplier_cmpd_id>
T6093

> <smiles>
Cl.NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3

> <pd_targets>
{CHEK1,CHEK2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","CAMK protein kinase group","Voltage-gated potassium channel","CAMK protein kinase CAMK1 family","CAMK pr
otein kinase RAD53 family","CAMK protein kinase CHK1 subfamily"}

> <pathway_chembl>
{Enzymes,"Ion channels","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","CAMK: Calcium/calmodulin-dependent protein kinases","Potassium channels","CAMK-like (CAMKL) family","Voltage-gated potassiu
m channels","CHK1 subfamily"}

> <pathway_reactome>
{"DNA Repair","Gene expression (Transcription)","Muscle contraction","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Cardiac conduction","Homology Directed Repair","Generic Transcr
iption Pathway","Phase 3 - rapid repolarisation","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional Regulation by TP53","HDR through Homologous Recombinatio
n (HRR)","Regulation of TP53 Activity","Homologous DNA Pairing and Strand Exchange","Regulation of TP53 Expression and Degradation","Presynaptic phase of homologous DNA pairing and strand exchange","R
egulation of TP53 Degradation"}

> <broad_targets>
{CHEK1,CHEK2}

> <broad_moa>
{"CHK inhibitor"}

> <synonyms>
{"AZD 7762 hydrochloride","AZD7762 HCl",1246094-78-9,1246094789,"1246094-78-9 (HCl)","1246094789 (HCl)",C17H19FN4O2S,MLS006010750,SCHEMBL19457662,BCP25387,1-(2-((S)-piperidin-3-ylcarbamoyl)-5-(3-fluor
ophenyl)thiophen-3-yl)urea,1(2((S)piperidin3ylcarbamoyl)5(3fluorophenyl)thiophen3yl)urea,AKOS024458535,SMR004701703,AZD-77,AZD77,SY-AZD7762,AZD7762}

> <pdid>
PD003297

> <targets>
{CHK}

> <classes>
{}

> <pubchem_cids>
{56972142}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 39  0  0  0  0            999 V2000
    5.1933   -1.5062    0.0000 C   0  0
    5.1929   -3.0062    0.0000 C   0  0
    6.4919   -3.7562    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.0243   -5.7563    0.0000 O   0  0
    5.1894   -6.0109    0.0000 N   0  0
    5.1873   -7.5117    0.0000 C   0  0
    3.8847   -8.2572    0.0000 C   0  0
    2.5873   -7.5027    0.0000 C   0  0
    2.5908   -6.5027    0.0000 O   0  0
    1.2854   -8.2477    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    7.7858   -7.5171    0.0000 O   0  0
    6.4833   -9.7656    0.0000 C   0  0
    7.7815  -10.5187    0.0000 O   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0758  -12.7741    0.0000 C   0  0
   10.3775  -12.0287    0.0000 F   0  0
    9.0706  -14.2741    0.0000 C   0  0
    7.7690  -15.0196    0.0000 C   0  0
    6.4726  -14.2651    0.0000 C   0  0
    6.4778  -12.7651    0.0000 C   0  0
    5.1813  -12.0107    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
 17  8  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 30  1  0
 36 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22394

> <plate>
PLATE 006

> <well>
B3

> <supplier_cmpd_name>
Q-VD-OPH

> <ctcr_id>
375

> <supplier_cmpd_id>
T0282

> <smiles>
CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(CC(O)=O)C(=O)COc3c(F)cccc3F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{QVD-OPH,QVDOPH,SCHEMBL15947165,NCGC00389721-01,NCGC0038972101,AK516611,J3.615.037H,J-002995,J002995,T0282,S7311,Q-VD-OPH,Q-VD-OPh}

> <pdid>
PD018761

> <targets>
{Caspase}

> <classes>
{}

> <pubchem_cids>
{11237609}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 45  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0  1  0  0  0
   -1.4469   -5.2298    0.0000 C   0  0
   -2.9152   -5.5365    0.0000 C   0  0
   -3.6607   -4.2349    0.0000 N   0  0
   -2.6531   -3.1237    0.0000 C   0  0
   -5.1498   -4.0700    0.0000 C   0  0
   -6.0379   -5.2789    0.0000 O   0  0
   -5.7535   -2.6960    0.0000 C   0  0
   -7.2453   -2.5308    0.0000 N   0  0
   -7.8489   -1.1567    0.0000 C   0  0
   -6.9609    0.0522    0.0000 O   0  0
   -9.3407   -0.9916    0.0000 C   0  0
   -9.9460    0.3809    0.0000 C   0  0
  -11.4373    0.5429    0.0000 C   0  0
  -12.3232   -0.6675    0.0000 C   0  0
  -11.7179   -2.0400    0.0000 C   0  0
  -10.2267   -2.2020    0.0000 C   0  0
  -12.0429    1.9161    0.0000 C   0  0
  -11.1577    3.1271    0.0000 F   0  0
  -13.5342    2.0777    0.0000 F   0  0
  -12.6488    3.2883    0.0000 F   0  0
   -1.3164    2.2191    0.0000 O   0  0
    1.2993    2.2100    0.0000 C   0  0
    2.5804    1.4297    0.0000 N   0  0
    3.8966    2.1490    0.0000 C   0  0
    3.9319    3.6486    0.0000 C   0  0
    2.6508    4.4289    0.0000 C   0  0
    1.3345    3.7096    0.0000 C   0  0
    5.2488    4.3682    0.0000 C   0  0
    6.5312    3.5900    0.0000 N   0  0
    7.8464    4.3114    0.0000 C   0  0
    7.8792    5.8111    0.0000 C   0  0
    6.5969    6.5893    0.0000 C   0  0
    5.2817    5.8679    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  3 29  1  6
  3 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22395

> <plate>
PLATE 006

> <well>
B4

> <supplier_cmpd_name>
PF-4136309

> <ctcr_id>
13576

> <supplier_cmpd_id>
T3430

> <smiles>
C1C[C@](CC[C@@H]1N[C@H]1CCN(C1)C(=O)CNC(=O)c1cc(ccc1)C(F)(F)F)(O)c1ncc(cc1)c1ncccn1

> <pd_targets>
{CCR2,KCNH2}

> <pathway_gtopdb>
{"Membrane receptor","Ion channel","Family A G protein-coupled receptor","Voltage-gated ion channel","Peptide receptor (family A GPCR)","Potassium channels","Chemokine receptor","Voltage-gated potassi
um channel","CC chemokine receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","G protein-coupled receptors","Voltage-gated ion channels","Chemokine receptors","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by GPCR","Cardiac conduction","GPCR ligand binding","Phase 3 - rapid repolarisation","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-bindi
ng receptors","Chemokine receptors bind chemokines"}

> <broad_targets>
{}

> <broad_moa>
{"CC chemokine receptor antagonist"}

> <synonyms>
{PF-4136309,INCB8761,INCB-8761,INCB8761(PF-4136309),"INCB 8761",PF4136309,PF-04136309,UNII-3M2595V4KT,CHEMBL2029422,"PF 4136309",3M2595V4KT,1372407-07-2,857679-55-1,"INCB8761 PF-4136309",INCB8761/PF-4
136309,PF04136309,cc-296,GTPL9032,SCHEMBL1377713,BCP03515,BCP29071,CS-M3082,EX-A2696,3969AH,BDBM50382932,NSC796433,AKOS032947245,ZINC101506781,ZINC253387968,BCP9000786,CS-0610,NSC-796433,SB17393,"comp
ound 17 (PMID: 24900280)",NCGC00390572-01,AC-30237,AS-75226,HY-13245,BCP0726000196,CS-0021951,"INCB8761 (PF-4136309)","INCB8761 - PF-4136309",W-5868,J-523917,T3430}

> <pdid>
PD012765

> <targets>
{CCR2}

> <classes>
{Immunology/Inflammation,Microbiology&Virology}

> <pubchem_cids>
{11192346}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4923    3.7567    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    7.7928   -6.0048    0.0000 C   0  0
    9.0914   -5.2526    0.0000 C   0  0
   10.3927   -6.0004    0.0000 C   0  0
   11.6907   -5.2486    0.0000 O   0  0
   10.3953   -7.5004    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22396

> <plate>
PLATE 006

> <well>
B5

> <supplier_cmpd_name>
TUG-891

> <ctcr_id>
12731

> <supplier_cmpd_id>
T3433

> <smiles>
c1(c(ccc(c1)F)c1ccc(cc1)C)COc1ccc(cc1)CCC(=O)O

> <pd_targets>
{FFAR4,FFAR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Free fatty acid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Free fatty acid receptors"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Integration of energy metabolism","GPCR ligand binding","Regulation of insulin secretion","Class A/1 (Rhodopsin-like receptors)","Free fatty acid
s regulate insulin secretion","Free fatty acid receptors","Fatty Acids bound to GPR40 (FFAR1) regulate insulin secretion"}

> <broad_targets>
{FFAR4}

> <broad_moa>
{"free fatty acid receptor agonist"}

> <synonyms>
{UG89,TUG-891,TUG891,"TUG 891",1374516-07-0,1374516070,"3-(4-((5-fluoro-2-(4-methylphenyl)phenyl)methoxy)phenyl)propanoic acid","3(4((5fluoro2(4methylphenyl)phenyl)methoxy)phenyl)propanoic acid",CHEMB
L2058533,"3-(4-((4-fluoro-4'-methylbiphenyl-2-yl)methoxy)phenyl)propanoic acid","3(4((4fluoro4'methylbiphenyl2yl)methoxy)phenyl)propanoic acid",4-((4-Fluoro-4'-methyl(1,4((4Fluoro4'methyl(1,1'-bipheny
l)-2-yl)methoxy,1'biphenyl)2yl)methoxy,T3433}

> <pdid>
PD016454

> <targets>
{GPR120}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{57522038}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    1.3689    6.1679    0.0000 C   0  0
    2.4537    5.1320    0.0000 C   0  0
    3.8933    5.5535    0.0000 C   0  0
    4.9781    4.5176    0.0000 C   0  0
    4.6234    3.0602    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.0990    3.6745    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4988    0.0000 F   0  0
   -3.9055   -5.2465    0.0000 F   0  0
   -3.9083   -6.7463    0.0000 F   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -7.7876   -1.5212    0.0000 O   0  0
   -7.7802   -3.0212    0.0000 C   0  0
   -7.7988    1.4819    0.0000 F   0  0
   -5.2060    2.9909    0.0000 F   0  0
    4.2512    7.0111    0.0000 C   0  0
    3.1681    8.0489    0.0000 O   0  0
    5.6921    7.4308    0.0000 N   0  0
    6.0500    8.8883    0.0000 C   0  0
    7.0642    9.8844    0.0000 C   0  0
    5.6068   10.2390    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
 31 32  1  0
 27 33  1  0
 26 34  1  0
  3 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22397

> <plate>
PLATE 006

> <well>
B6

> <supplier_cmpd_name>
BAY1217389

> <ctcr_id>
11623

> <supplier_cmpd_id>
T3434

> <smiles>
Cc1c(ccc(c1)c1cnc2n1nc(cc2NCCC(F)(F)F)Oc1c(c(c(cc1)OC)F)F)C(=O)NC1CC1

> <pd_targets>
{TTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase TTK family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","TTK family"}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"kinase inhibitor"}

> <synonyms>
{1554458-53-5,1554458535,BAY1217389,"Bay 1217389",BAY-1217389,UNII-M964LB1114,UNIIM964LB1114,M964LB1114,CHEMBL4456085,SCHEMBL15555839,EX-A948,EXA948,BDBM258444,BCP17401,NSC787026,s8215,ZINC221039372,C
CG-265387,CCG265387,CS-6182,CS6182,NSC-787026,HY-12859,HY12859,FT-0700219,FT0700219,"US9512130, 2",J-690208,J690208,1-(6-,1(6,T3434}

> <pdid>
PD057592

> <targets>
{Kinesin,"Serine/threonin kinase",Mps1}

> <classes>
{Cytoskeletal Signaling,Cell Cycle/DNA Damage,Cytoskeleton}

> <pubchem_cids>
{78320750}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.1996    1.4928    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5009    0.0000 F   0  0
    2.5981    3.0050    0.0000 Cl  0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 N   0  0
    6.4924   -3.7566    0.0000 F   0  0
    3.9015    0.7475    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 13 19  1  0
  1 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 21 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22398

> <plate>
PLATE 006

> <well>
B7

> <supplier_cmpd_name>
Bay 41-4109 racemate

> <ctcr_id>
13557

> <supplier_cmpd_id>
T3449

> <smiles>
C1(=NC(C(=C(N1)C)C(=O)OC)c1c(cc(cc1)F)Cl)c1c(cc(cn1)F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AY 414109 RACEMAT",476617-51-3,476617513,Bay?41-4109?racemate,Bay?414109?racemate,"Bay 41-4109 racemate","Bay 414109 racemate",298708-79-9,298708799,"BAY41-4109 Racemic","BAY414109 Racemic","Bay 41-
4109 (racemate)","Bay 414109 (racemate)","Bay 41-4109 less active enantiomer","Bay 414109 less active enantiomer",BAY41-4109,BAY414109,"298708-79-9 (racemic)","298708799 (racemic)","BAY41-4109  Racemi
c","BAY414109  Racemic",SCHEMBL4465050,BCP20052,T3449}

> <pdid>
PD065352

> <targets>
{HBV}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{9865484}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 42  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 N   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8967   -0.7548    0.0000 C   0  0
   -5.1934   -1.5089    0.0000 C   0  0
   -5.1888   -3.0089    0.0000 C   0  0
   -3.8875   -3.7549    0.0000 C   0  0
   -2.5907   -3.0009    0.0000 C   0  0
   -2.5953   -1.5009    0.0000 C   0  0
   -3.8798   -5.2557    0.0000 C   0  0
   -5.1752   -6.0119    0.0000 O   0  0
   -2.5767   -6.0002    0.0000 N   0  0
   -2.5690   -7.5011    0.0000 C   0  0
   -1.2658   -8.2456    0.0000 C   0  0
   -1.2581   -9.7464    0.0000 C   0  0
    0.0443  -10.4906    0.0000 O   0  0
   -2.5536  -10.5027    0.0000 O   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -3.9014    3.7477    0.0000 O   0  0
   -1.3028    3.7520    0.0000 N   0  0
   -1.3044    5.2528    0.0000 C   0  0
   -0.0077    6.0069    0.0000 C   0  0
   -0.0123    7.5069    0.0000 C   0  0
   -1.3136    8.2529    0.0000 C   0  0
   -2.6103    7.4989    0.0000 C   0  0
   -2.6057    5.9989    0.0000 C   0  0
   -1.3213    9.7537    0.0000 O   0  0
   -2.6244   10.4983    0.0000 C   0  0
   -2.6321   11.9983    0.0000 F   0  0
   -3.9198    9.7421    0.0000 F   0  0
   -3.9272   11.2418    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22399

> <plate>
PLATE 006

> <well>
B8

> <supplier_cmpd_name>
GRA-Ex-25

> <ctcr_id>
13510

> <supplier_cmpd_id>
T3422

> <smiles>
CC(C)(C)C1CCC(CC1)N(Cc1ccc(cc1)C(=O)NCCC(=O)O)C(=O)Nc1ccc(cc1)OC(F)(F)F

> <pd_targets>
{ADCY1,ADCY2,ADCY3,ADCY4,ADCY5,ADCY6,ADCY7,ADCY8,ADCY9,GLP1R,GCGR,GIPR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Lyase,"Family B G protein-coupled receptor","Peptide receptor (family B GPCR)","Glucagon-like receptor","Glucagon-like peptide receptor","Glucagon receptor","Gastric inhibi
tory polypeptide receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Glucagon receptor family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","ADORA2B mediated anti-inflammatory 
cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RAEX2,"GRA EX-25","GRA EX25",307983-31-9,307983319,GRA-Ex-25,GRAEx25,CHEMBL62444,CHEMBL198736,CHEMBL219244,SCHEMBL2662958,SCHEMBL4085195,SCHEMBL4085225,EX-A2919,EXA2919,BDBM50144009,BDBM50171817,BDBM
50202056,AKOS032947326,ZINC101068595,CS-6006,CS6006,AC-30946,AC30946,BS-16478,BS16478,HY-50675,HY50675,T3422}

> <pdid>
PD063554

> <targets>
{human glucagon receptor,rat glucagon receptor,Glucagon Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{16100296}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 46 48  0  0  1  0            999 V2000
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.5986   -1.5008    0.0000 C   0  0
    1.2993   -2.2504    0.0000 O   0  0
    3.8971   -2.2516    0.0000 O   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.4992    0.7496    0.0000 O   0  0
    5.2000   -1.5000    0.0000 O   0  0
   16.7961    3.7993    0.0000 C   0  0
   16.7961    5.2993    0.0000 C   0  0
   15.4971    6.0493    0.0000 C   0  0
   14.1981    5.2993    0.0000 N   0  0
   14.1981    3.7993    0.0000 C   0  0
   15.4971    3.0493    0.0000 C   0  0
   12.8968    6.0470    0.0000 C   0  0
   12.8941    7.5470    0.0000 O   0  0
   11.5981    5.2947    0.0000 C   0  0
   10.2964    6.0402    0.0000 C   0  0
    9.0000    5.2857    0.0000 N   0  0
    9.0051    3.7857    0.0000 C   0  0
   10.3068    3.0402    0.0000 N   0  0
   11.6032    3.7947    0.0000 C   0  0
   12.9048    3.0491    0.0000 C   0  0
   10.2911    7.5401    0.0000 C   0  0
   18.0771    4.5797    0.0000 C   0  0
   16.7614    2.3190    0.0000 N   0  0
   18.0425    1.5387    0.0000 C   0  0
   18.0072    0.0392    0.0000 C   0  0  2  0  0  0
   19.2883   -0.7411    0.0000 C   0  0
   16.6909   -0.6801    0.0000 N   0  0
   15.4099    0.1002    0.0000 C   0  0
   15.4451    1.5998    0.0000 C   0  0
   16.6559   -2.1806    0.0000 C   0  0  1  0  0  0
   15.3373   -2.8975    0.0000 C   0  0
   14.0567   -2.1148    0.0000 O   0  0
   12.7389   -2.8312    0.0000 C   0  0
   17.9374   -2.9619    0.0000 C   0  0
   17.9046   -4.4616    0.0000 C   0  0
   19.1868   -5.2399    0.0000 C   0  0
   20.5020   -4.5185    0.0000 C   0  0
   20.5349   -3.0189    0.0000 C   0  0
   19.2526   -2.2406    0.0000 C   0  0
   21.7850   -5.2973    0.0000 C   0  0
   21.7531   -6.7969    0.0000 F   0  0
   23.0999   -4.5755    0.0000 F   0  0
   23.0677   -6.0749    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  6  7  2  0
  6  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
 18 24  1  0
  9 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 26  1  0
 30 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 33 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22400

> <plate>
PLATE 006

> <well>
B9

> <supplier_cmpd_name>
Vicriviroc maleate

> <ctcr_id>
13578

> <supplier_cmpd_id>
T3435

> <smiles>
C(=C\C(=O)O)\C(=O)O.C1(CCN(CC1)C(=O)c1c(ncnc1C)C)(C)N1C[C@H](C)N(CC1)[C@@H](COC)c1ccc(cc1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Vicriviroc maleate",599179-03-0,599179030,"Vicriviroc (maleate)",UNII-EP3QG127N9,UNIIEP3QG127N9,"Vicriviroc maleate (USAN)","Sch 417690",EP3QG127N9,"599179-03-0 (maleate)","599179030 (maleate)",Sch4
17690,"vicriviroc  maleate",MK-4176,MK4176,CHEMBL2107384,EX-A4709,EXA4709,AKOS015924409,CS-1019,CS1019,H,T3435}

> <pdid>

> <targets>
{CCR5,CCR,HIV}

> <classes>
{Immunology/Inflammation,Microbiology&Virology,Anti-infection,GPCR/G Protein}

> <pubchem_cids>
{6451165}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
   -7.7851   -3.0144    0.0000 C   0  0
   -9.0811   -3.7698    0.0000 F   0  0
   -6.4832   -3.7595    0.0000 F   0  0
   -7.7792   -4.5144    0.0000 F   0  0
   -7.8059    2.9863    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
  4 20  1  0
 20 21  1  0
 21  1  1  0
  1 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22401

> <plate>
PLATE 006

> <well>
B10

> <supplier_cmpd_name>
ML348

> <ctcr_id>
11796

> <supplier_cmpd_id>
T3439

> <smiles>
N1(CCN(CC(=O)Nc2c(ccc(c2)C(F)(F)F)Cl)CC1)C(=O)c1ccco1

> <pd_targets>
{LYPLA1,ALDH1A1}

> <pathway_gtopdb>
{Enzyme,Hydrolase,Protease,Oxidoreductase,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C1A family"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"MAPK family signaling cascades","Biological oxidations","MAPK1/MAPK3 signaling","Phase I - Functionalization of compounds","RAF/MAP kinase cascade","Ethanol oxidatio
n","RAS processing"}

> <broad_targets>
{LYPLA1}

> <broad_moa>
{"lysophospholipase inhibitor"}

> <synonyms>
{ML348,899713-86-1,899713861,"ML 348",GNF-Pf-1127,GNFPf1127,SMR000033454,SR-01000595170,SR01000595170,ML-348,MLS000047443,MLS004819989,CHEMBL600764,AOB2363,BDBM207991,HMS2296O04,BCP18861,EX-A1091,EXA1
091,MFCD05123530,s6564,STL419865,ZINC53193522,AKOS002133531,ML-348(ML348),ML348(ML348),CS-5993,CS5993,MCULE-2241,MCULE2241,T3439}

> <pdid>
PD015834

> <targets>
{LYPLA1}

> <classes>
{Others}

> <pubchem_cids>
{3238952}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 38  0  0  1  0            999 V2000
    2.2091   -3.8998    0.0000 C   0  0
    0.7091   -3.8999    0.0000 C   0  0  2  0  0  0
   -0.0407   -5.2000    0.0000 C   0  0
   -1.5408   -5.2028    0.0000 C   0  0
   -2.2885   -6.5031    0.0000 C   0  0
   -1.5362   -7.8008    0.0000 C   0  0
   -0.0362   -7.7982    0.0000 C   0  0
    0.7115   -6.4978    0.0000 C   0  0
    0.7166   -9.0966    0.0000 C   0  0
   -0.0303  -10.3974    0.0000 F   0  0
    2.2166   -9.0934    0.0000 F   0  0
    1.4695  -10.3939    0.0000 F   0  0
   -3.7893   -6.5058    0.0000 C   0  0
   -4.5424   -5.2086    0.0000 F   0  0
   -4.5366   -7.8064    0.0000 F   0  0
   -5.2893   -6.5092    0.0000 F   0  0
   -0.0410   -2.6000    0.0000 O   0  0
    0.7089   -1.2999    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0
   -0.7540    1.2970    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -3.0162    0.0000    0.0000 C   0  0  1  0  0  0
   -3.8909    1.2065    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -6.5334   -1.6407    0.0000 O   0  0
   -3.8909   -1.2065    0.0000 N   0  0
   -2.2621   -1.2970    0.0000 C   0  0
   -0.7540   -1.2970    0.0000 N   0  0
    0.7092    1.3002    0.0000 C   0  0
    2.2088    1.3365    0.0000 C   0  0
    2.9270    2.6534    0.0000 C   0  0
    2.1458    3.9338    0.0000 C   0  0
    0.6462    3.8975    0.0000 C   0  0
   -0.0721    2.5806    0.0000 C   0  0
    5.4270   -3.2321    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  2 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 22  1  0
 22 28  1  0
 28 29  1  0
 29 19  1  0
 19 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22402

> <plate>
PLATE 006

> <well>
B11

> <supplier_cmpd_name>
Rolapitant hydrochloride

> <ctcr_id>
11247

> <supplier_cmpd_id>
T3724

> <smiles>
C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)c1ccccc1.Cl

> <pd_targets>
{TACR1}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","Neurokinin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Tachykinin receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors","Tachykinin receptors bind tachykinins"}

> <broad_targets>
{}

> <broad_moa>
{"neurokinin receptor antagonist"}

> <synonyms>
{"Rolapitant hydrochloride","Rolapitant HCl",UNII-J7Z9DBN8J0,UNIIJ7Z9DBN8J0,"Rolapitant hydrochloride anhydrous",858102-79-1,858102791,J7Z9DBN8J0,"914462-92-3 (HCl)","914462923 (HCl)",rolapitant.HCl,"
rolapitant monohydrochloride",CHEBI:90912,DTXSID40235091,"rolapitant hyd",T3724}

> <pdid>
PD009271

> <targets>
{NK1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{71587824}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    5.2107    7.4939    0.0000 C   0  0
    5.2073    5.9939    0.0000 N   0  0
    3.9066    5.2468    0.0000 C   0  0
    3.9032    3.7468    0.0000 C   0  0
    5.2006    2.9938    0.0000 N   0  0
    6.5013    3.7410    0.0000 C   0  0
    6.5047    5.2410    0.0000 C   0  0
    5.1996    1.4930    0.0000 C   0  0
    3.9001    0.7439    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    5.1976   -1.5070    0.0000 C   0  0
    6.4972   -0.7578    0.0000 C   0  0
    6.4982    0.7422    0.0000 C   0  0
    5.1998   -3.0078    0.0000 O   0  0
    6.5001   -3.7572    0.0000 C   0  0
    6.5023   -5.2572    0.0000 F   0  0
    7.7983   -3.0057    0.0000 F   0  0
    7.8001   -4.5055    0.0000 F   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.9095   -2.9665    0.0000 N   0  0
   -4.4013   -3.1233    0.0000 N   0  0
   -5.0114   -1.7530    0.0000 C   0  0
   -6.4775   -1.4442    0.0000 C   0  0
   -7.4798   -2.5602    0.0000 O   0  0
   -6.9433   -0.0184    0.0000 N   0  0
   -1.9091   -4.0818    0.0000 C   0  0
   -2.3746   -5.5086    0.0000 C   0  0
   -1.3730   -6.6252    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  1  0
 28 29  2  0
 29 20  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 26  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22403

> <plate>
PLATE 006

> <well>
C2

> <supplier_cmpd_name>
NMS-P937

> <ctcr_id>
11624

> <supplier_cmpd_id>
T6247

> <smiles>
CN1CCN(CC1)c1cc(c(cc1)OC(F)(F)F)Nc1ncc2CCc3c(c2n1)n(nc3C(=O)N)CCO

> <pd_targets>
{PLK1,FLT3,MELK,PLK2,PLK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase PLK family","Tyrosine protein kinase PDGFR family","CAMK protei
n kinase CAMK1 family","CAMK protein kinase MELK subfamily","Other protein kinase PLK2"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","Other protein kinases","TK: Tyrosine kinase","CAMK-like (CAMKL)
 family","Polo-like kinase (PLK) family","Receptor tyrosine kinases (RTKs)","MELK subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family"}

> <pathway_reactome>
{"Cell Cycle","Signal Transduction",Disease,"Gene expression (Transcription)",Mitotic,"Signaling by Receptor Tyrosine Kinases","Infectious disease","RNA Polymerase II Transcription","Mitotic G2-G2/M p
hases","Signaling by Insulin receptor","Leishmania infection","Generic Transcription Pathway","G2/M Transition","Insulin receptor signalling cascade","Leishmania parasite growth and survival","Transcr
iptional Regulation by TP53","Centrosome maturation","IRS-mediated signalling","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Loss of proteins requ
ired for interphase microtubule organization from the centrosome","PI3K Cascade","CD163 mediating an anti-inflammatory response","Regulation of TP53 Activity through Phosphorylation","Loss of Nlp from
 mitotic centrosomes"}

> <broad_targets>
{FLT3,PLK1,PLK2,PLK3}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{MSP93,NMS-1286937,NMS1286937,1034616-18-6,1034616186,NMS-P937,NMSP937,Onvansertib,"NMS-P937 (NMS1286937)","NMSP937 (NMS1286937)",UNII-67RM91WDHQ,UNII67RM91WDHQ,"Onvansertib free base",67RM91WDHQ,CHEM
BL1738758,PCM-075,PCM075,"Onvansertib (USAN)","NMS 1286937",GTPL7918,"NMS P937",SCHEMBL1228019,C24H27F3N8O3,HMS3653G0,T6247}

> <pdid>
PD012524

> <targets>
{PLK,PLK1,PLK2,PLK3,Apoptosis,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Cell Cycle/DNA Damage}

> <pubchem_cids>
{49792852}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    0.4512   -8.1382    0.0000 C   0  0
   -0.9618   -8.6416    0.0000 C   0  0
   -2.1046   -7.6686    0.0000 O   0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1519   -3.7886    0.0000 S   0  0
   -2.8675   -5.1069    0.0000 C   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 N   0  0
   -5.2649   -4.1084    0.0000 O   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -7.7884   -1.5181    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2321  -10.1179    0.0000 C   0  0
   -2.6460  -10.6189    0.0000 C   0  0
   -2.9191  -12.0938    0.0000 C   0  0
   -1.7784  -13.0678    0.0000 C   0  0
   -0.3645  -12.5668    0.0000 C   0  0
   -0.0914  -11.0919    0.0000 C   0  0
    1.3233  -10.5907    0.0000 C   0  0
    2.4647  -11.5640    0.0000 F   0  0
    1.5960   -9.1157    0.0000 F   0  0
    2.7370  -10.0892    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 20  1  0
 18 27  1  0
 27 28  2  0
 28 12  1  0
 28 15  1  0
  2 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22404

> <plate>
PLATE 006

> <well>
C3

> <supplier_cmpd_name>
GSK461364

> <ctcr_id>
980

> <supplier_cmpd_id>
T6282

> <smiles>
CC(Oc1cc(sc1C(N)=O)n2cnc3ccc(CN4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F

> <pd_targets>
{PRKD3,CSNK2A2,PIK3CG,BRSK2,MAP3K19,NIM1K,RPS6KA3,PLK3,IRAK1,FLT3,ROCK1,PIK3CB,PKN2,MERTK,IRAK3,RPS6KA6,NUAK2,RIOK1,DAPK1,STK10,DAPK3,CSNK2A1,NEK2,PIK3C2B,GRK4,PLK2,DAPK2,MAP3K9,GRK7,CAMK2D,KIT,PIP5K1
A,PRKCI,NEK5,RPS6KA4,ULK2,NEK9,PIM3,TAOK3,MAP3K1,RPS6KA2,CDK7,PDGFRB,PIM1,RIOK3,TIE1,NEK1,SLK,CAMK2A,MAP4K2,PIK3CD,EIF2AK4,CAMK2B,PIP4K2B,ANKK1,PLK1,PIP5K1C,CAMK2G,SRPK3,BMP2K,PRKCD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CAMK protein kinase group","Other protein kinase group","STE protein kinase group","AGC protein kinase group","TKL protein kinase group","TK protein kinase
 group","Atypical protein kinase group","CMGC protein kinase group","CAMK protein kinase PKD family","Other protein kinase CK2 family","CAMK protein kinase CAMK1 family","STE protein kinase STE11 fami
ly","AGC protein kinase RSK family","Other protein kinase PLK family","TKL protein kinase IRAK family","Tyrosine protein kinase PDGFR family","AGC protein kinase DMPK family","AGC protein kinase PKN f
amily","Tyrosine protein kinase Axl family","Atypical protein kinase RIO family","CAMK protein kinase DAPK family","STE protein kinase STE20 family","Other protein kinase NEK family","AGC protein kina
se GRK family","TKL protein kinase MLK family","CAMK protein kinase CAMK2 family","AGC protein kinase PKC family","Other protein kinase ULK family","CAMK protein kinase PIM family","CMGC protein kinas
e CDK family","Tyrosine protein kinase Tie family","Other protein kinase PEK family","TKL protein kinase RIPK family","CMGC protein kinase SRPK family","Other protein kinase NAK family","CAMK protein 
kinase BRSK subfamily","CAMK protein kinase NIM1 subfamily","AGC protein kinase RSK subfamily","AGC protein kinase ROCK subfamily","CAMK protein kinase NuaK subfamily","Atypical protein kinase RIO1 su
bfamily","STE protein kinase SLK subfamily","AGC protein kinase GRK subfamily","Other protein kinase PLK2","TKL protein kinase MLK subfamily","AGC protein kinase PKC iota subfamily","AGC protein kinas
e MSK subfamily","STE protein kinase TAO subfamily","CMGC protein kinase CDK7 subfamily","Atypical protein kinase RIO3 subfamily","STE protein kinase KHS subfamily","Other protein kinase GCN2 subfamil
y","AGC protein kinase PKC delta subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","CAMK: Calcium/calmodulin-dependent protein kinases","Receptor kinases","Lipid modifying kinases","STE: Homologs of yeast Sterile 7","St
erile 11","Sterile 20 kinases","AGC: Containing PKA",PKG,"PKC families",Atypical,"CMGC: Containing CDK",MAPK,GSK3,"CLK families","Protein kinase D (PKD) family","Other protein kinases",Phosphatidylino
sitol-4,"5-bisphosphate 3-kinase family","CAMK-like (CAMKL) family","STE20 family","RSK family","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","DMPK family","Protein kinase N (PKN) family","RIO fam
ily","Death-associated kinase (DAPK) family","Phosphatidylinositol-4-phosphate 3-kinase family","G protein-coupled receptor kinases (GRKs)","CAMK2 family","Type I PIP kinases (1-phosphatidylinositol-4
-phosphate 5-kinase family)","Protein kinase C (PKC) family","PIM family","STE11 family","Cyclin-dependent kinase (CDK) family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family
)","SRPK family","Casein kinase 2 (CK2) family","BRSK subfamily","STE20 subfamily","NIM1 subfamily","RSK subfamily","Polo-like kinase (PLK) family","Interleukin-1 receptor-associated kinase (IRAK) fam
ily","Receptor tyrosine kinases (RTKs)","Rho kinase","NuaK subfamily","RIO1 subfamily","SLK subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","GRK4 subfamily","Mixed Lineage Kin
ase (MLK) family","Opsin/rhodopsin kinases","Iota subfamily","MSK subfamily","Unc-51-like kinase (ULK) family","TAO subfamily","CDK7 subfamily","RIO3 subfamily","KHS subfamily","PEK family","Receptor 
interacting protein kinase (RIPK) family","Numb-associated kinase (NAK) family","Delta subfamily","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) r
eceptor family","MLK subfamily","Type XII RTKs: TIE family of angiopoietin receptors","GCN2 subfamily"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)","Immune System","Signal Transduction","Developmental Biology",Hemostasis,"Neuronal System","Metabolism of RNA","Programmed Cell Death","Cell Cycle",Diseas
e,"Cellular responses to external stimuli","Metabolism of lipids","RNA Polymerase II Transcription","Innate Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signal
ing by Rho GTPases","Cell surface interactions at the vascular wall","Transmission across Chemical Synapses","rRNA processing",Apoptosis,Mitotic,"Signaling by GPCR","Infectious disease","Diseases of s
ignal transduction by growth factor receptors and second messengers","Death Receptor Signalling","Intracellular signaling by second messengers","Cytokine Signaling in Immune system","Cellular response
s to stress","Sphingolipid metabolism","Generic Transcription Pathway","Phospholipid metabolism","Toll-like Receptor Cascades","Signaling by Insulin receptor","Axon guidance","RHO GTPase Effectors","N
eurotransmitter receptors and postsynaptic signal transmission","rRNA processing in the nucleus and cytosol","Caspase activation via extrinsic apoptotic signalling pathway","Neutrophil degranulation",
"Regulation of mitotic cell cycle","GPCR downstream signalling","Leishmania infection","Signaling by KIT in disease","p75 NTR receptor-mediated signalling","M Phase","HIV Infection","PIP3 activates AK
T signaling","FLT3 signaling in disease","Signaling by Interleukins","Response of EIF2AK4 (GCN2) to amino acid deficiency","Mitotic G2-G2/M phases","DAG and IP3 signaling","Sphingolipid de novo biosyn
thesis","Transcriptional Regulation by TP53","PI Metabolism","Toll Like Receptor 5 (TLR5) Cascade","Insulin receptor signalling cascade","Semaphorin interactions","RHO GTPases activate PKNs","Toll Lik
e Receptor 2 (TLR2) Cascade","Activation of NMDA receptors and postsynaptic events","Major pathway of rRNA processing in the nucleolus and cytosol","Caspase activation via Dependence Receptors in the 
absence of ligand","APC/C-mediated degradation of cell cycle proteins","G alpha (i) signalling events","Leishmania parasite growth and survival","Drug resistance of KIT mutants","p75NTR signals via NF
-kB","L1CAM interactions","Mitotic Prophase","HIV Life Cycle","Negative regulation of the PI3K/AKT network","Signaling by FLT3 ITD and TKD mutants",Interleukin-3,"Interleukin-5 and GM-CSF signaling","
G2/M Transition","CaM pathway","Regulation of TP53 Activity","Synthesis of PIPs at the plasma membrane","MyD88 cascade initiated on plasma membrane","IRS-mediated signalling","Sema4D in semaphorin sig
naling","Toll Like Receptor TLR6:TLR2 Cascade","Post NMDA receptor activation events","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Visual phototransduction","Anti-in
flammatory response favouring Leishmania parasite infection","Dasatinib-resistant KIT mutants","p75NTR recruits signalling complexes","Recycling pathway of L1","Nuclear Envelope Breakdown","Late Phase
 of HIV Life Cycle",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","STAT5 activation downstream of FLT3 ITD mutants","Interleukin receptor SHC signaling","Centrosome maturation","SEMA3A-Plexin repul
sion signaling by inhibiting Integrin adhesion","Calmodulin induced events","Regulation of TP53 Activity through Phosphorylation","MAP kinase activation","PI3K Cascade","Sema4D induced cell migration 
and growth-cone collapse","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","APC/C:Cdc20 mediated degradation o
f mitotic proteins","The phototransduction cascade","CD163 mediating an anti-inflammatory response","Activation of NIMA Kinases NEK9",NEK6,NEK7,"Transcription of the HIV genome","Regulation of TP53 Ac
tivity through Acetylation","Loss of proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 
MAPK activation","RSK activation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint",Inactivation,"recovery and regulation of the phototransducti
on cascade","Ras activation upon Ca2+ influx through NMDA receptor","HIV Transcription Elongation","PI5P Regulates TP53 Acetylation","Loss of Nlp from mitotic centrosomes","CREB phosphorylation","APC-
Cdc20 mediated degradation of Nek2A","Tat-mediated elongation of the HIV-1 transcript","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{PLK1}

> <broad_moa>
{"PLK inhibitor"}

> <synonyms>
{GSK461364A,929095-27-2,929095272,SCHEMBL4276841,CALCIUMNITRATETETRAHYDRATE,"PLK1 inhibitor GSK461364",CHEMBL2144434,HMS3265C05,HMS3265C06,HMS3265D05,HMS3265D06,HMS3655L08,AKOS032947267,NCGC00387842-0
1,NCGC0038784201,AK-43764,AK43764,FT-0772568,FT0772568,T6282,S2193,GSK461364}

> <pdid>
PD003618

> <targets>
{PLK,"Polo-like Kinase (PLK)"}

> <classes>
{Cell Cycle,Cell Cycle/DNA Damage}

> <pubchem_cids>
{44555147}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 25  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 O   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -6.4964   -0.7591    0.0000 C   0  0
   -7.8003    1.4887    0.0000 O   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.3996    1.4837    0.0000 O   0  0
   -9.0964   -0.7636    0.0000 C   0  0
   -2.6030    2.9977    0.0000 C   0  0
    2.5981    1.5000    0.0000 F   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  7 17  1  0
  2 18  1  0
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22405

> <plate>
PLATE 006

> <well>
C4

> <supplier_cmpd_name>
Flurbiprofen Axetil

> <ctcr_id>
11341

> <supplier_cmpd_id>
T3500

> <smiles>
c1(c(cc(cc1)C(C(=O)OC(C)OC(=O)C)C)F)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"analgesic agent"}

> <synonyms>
{91503-79-6,91503796,"91503 79 6",Ropion,"1-Acetoxyethyl 2-(2-fluoro-(1,1'-biphenyl)-4-yl)propanoate","1Acetoxyethyl 2(2fluoro(1,1'biphenyl)4yl)propanoate","1 Acetoxyethyl 2 (2 fluoro (1,1' biphenyl) 
4 yl)propanoate","1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate","1acetyloxyethyl 2(3fluoro4phenylphenyl)propanoate","1 acetyloxyethyl 2 (3 fluoro 4 phenylphenyl)propanoate","FP 83",UNII-I0OU
31PUI5,UNIII0OU31PUI5,"UNII I0OU31PUI5",I0OU31PUI5,Ropiopn,Lipfen,FP-83,FP83,"LFP 83;Ropiopn;LFP",T3500,"Flurbiprofen Axetil"}

> <pdid>
PD013804

> <targets>
{COX-1,COX-2}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{3395}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.3902   -6.9976    0.0000 C   0  0
    7.3051   -5.8089    0.0000 O   0  0
    4.9025   -6.7990    0.0000 N   0  0
    3.9876   -7.9876    0.0000 C   0  0
    4.3298   -5.4117    0.0000 C   0  0
    2.8433   -5.2111    0.0000 C   0  0
    2.2738   -3.8234    0.0000 N   0  0
    3.1884   -2.6408    0.0000 C   0  0
    4.6773   -2.8370    0.0000 N   0  0
    5.2468   -4.2247    0.0000 C   0  0
    6.7333   -4.4253    0.0000 N   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    4.1271    5.4909    0.0000 F   0  0
    1.9263   -6.3982    0.0000 N   0  0
    6.9629   -8.3848    0.0000 O   0  0
    8.4497   -8.5833    0.0000 C   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 14 19  1  0
 19 20  1  0
 20 12  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 23 28  1  0
  6 29  1  0
  1 30  1  0
 30 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22406

> <plate>
PLATE 006

> <well>
C5

> <supplier_cmpd_name>
Riociguat

> <ctcr_id>
11256

> <supplier_cmpd_id>
T6968

> <smiles>
C(=O)(N(C)c1c(nc(nc1N)c1c2c(nccc2)n(n1)Cc1c(cccc1)F)N)OC

> <pd_targets>
{GUCY1A2,GUCY1B1,GUCY1A1,GUCY1B2}

> <pathway_gtopdb>
{Enzyme,Lyase,"Guanylate cyclase","Soluble guanylate cyclase"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor guanylyl cyclase (RGC) family","Nitric oxide (NO)-sensitive (soluble) guanylyl cyclase"}

> <pathway_reactome>
{Hemostasis,"Platelet homeostasis","Nitric oxide stimulates guanylate cyclase"}

> <broad_targets>
{GUCY1A2,GUCY1A3,GUCY1B2,GUCY1B3}

> <broad_moa>
{"guanylate cyclase stimulant"}

> <synonyms>
{"BAY 632521","Adempas (TN)",Riociguat,625115-55-1,625115551,Adempas,"BAY 63-2521","Riociguat (BAY 63-2521)","Riociguat (BAY 632521)",UNII-RU3FE2Y4XI,UNIIRU3FE2Y4XI,RU3FE2Y4XI,BAY-63-2521,BAY632521,CH
EBI:76018,riociguatum,Riociguate,"Riociguat (USAN:INN:JAN)",Riocguat-d3,Riocguatd3,"Bay 63-2521,Riociguat","Bay 632521,Riociguat",T6968}

> <pdid>
PD009166

> <targets>
{"Guanylate cyclase"}

> <classes>
{Others}

> <pubchem_cids>
{11304743}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    5.1932   -3.0130    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
   -0.0125   -5.9981    0.0000 N   0  0
   -0.0156   -7.4989    0.0000 C   0  0
    1.2822   -8.2511    0.0000 O   0  0
   -1.3164   -8.2475    0.0000 N   0  0
   -1.3194   -9.7483    0.0000 C   0  0
   -2.6184  -10.4984    0.0000 C   0  0
   -2.6184  -11.9984    0.0000 C   0  0
   -1.3194  -12.7484    0.0000 C   0  0
   -0.0203  -11.9984    0.0000 C   0  0
   -0.0203  -10.4984    0.0000 C   0  0
    1.2794  -12.7488    0.0000 C   0  0
    1.2804  -14.2488    0.0000 F   0  0
    2.5782  -11.9984    0.0000 F   0  0
    2.5788  -13.4982    0.0000 F   0  0
   -3.9175   -9.7485    0.0000 F   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8794    1.4442    0.0000 C   0  0
   -4.8823    2.5608    0.0000 C   0  0
   -6.3600    2.3926    0.0000 C   0  0
   -6.9656    3.7649    0.0000 C   0  0
   -5.8476    4.7650    0.0000 C   0  0
   -4.5510    4.0107    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5532    4.4223    0.0000 O   0  0
   -0.3115    2.9665    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 13 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  1  0
 30 37  1  0
 37 38  2  0
 37 39  1  0
 39 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22407

> <plate>
PLATE 006

> <well>
C6

> <supplier_cmpd_name>
GNF-5837

> <ctcr_id>
12420

> <supplier_cmpd_id>
T6097

> <smiles>
Cc1c(cc(cc1)NC(=O)Nc1c(ccc(c1)C(F)(F)F)F)Nc1cc2c(cc1)/C(=C/c1ccc[nH]1)/C(=O)N2

> <pd_targets>
{NTRK3,NTRK1,FGFR4,NTRK2,EPHB2,LYN,BMX,KIT,INSR,CSF1R,FLT1,FGR,ZAP70,SRC,RET,PDGFRB,FGFR3,ALK,TIE1,FLT3,MET,MAPK9,IGF1R,MST1R,EPHA3,ROS1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","TKL protein kinase group","CMGC protein kinase group","Tyrosine protein kinase Trk family","Tyrosine protein kinase FGFR family","Tyrosine pr
otein kinase Eph family","Tyrosine protein kinase Src family","Tyrosine protein kinase Tec family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase InsR family","Tyrosine protein kinase
 VEGFR family","Tyrosine protein kinase Syk family","Tyrosine protein kinase Ret family","TKL protein kinase STKR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Met family","CMG
C protein kinase MAPK family","Tyrosine protein kinase Sev family","TKL protein kinase STKR Type 1 subfamily","CMGC protein kinase JNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Mitogen-activated protein kinases (MAP kinases
)","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","JNK subfamily","Type VII RTKs: Neurotrophin receptor/Trk family","Type V RTKs: FGF (fibroblast growth factor) receptor fa
mily","Type XIII RTKs: Ephrin receptor family","Src family","Tec family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type II RTKs: Insulin receptor family","Type IV RTKs: VEGF (vascular en
dothelial growth factor) receptor family","Syk family","Type XIV RTKs: RET","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type XII RTKs: TIE family of angiopoietin receptors","Type
 X RTKs: HGF (hepatocyte growth factor) receptor family","Type XVII RTKs: ROS receptors"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology",Disease,Metabolism,"Gene expression (Transcription)","Immune System","Signaling by Receptor Tyrosine Kinases","Nervous system development","Infectious di
sease","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Intracellular signaling by second messengers","RNA Polymerase II Transcription","Adapt
ive Immune System","Innate Immune System","Signaling by NTRKs","Signaling by FGFR","Axon guidance","Leishmania infection","Phospholipid metabolism","Signaling by KIT in disease","PIP3 activates AKT si
gnaling","Generic Transcription Pathway","Signaling by VEGF","TCR signaling","Signaling by FGFR in disease","Signaling by Insulin receptor","Toll-like Receptor Cascades","Signaling by Type 1 Insulin-l
ike Growth Factor 1 Receptor (IGF1R)","Signaling by MST1","Signaling by NTRK3 (TRKC)","Signaling by NTRK1 (TRKA)","Signaling by FGFR4","EPH-Ephrin signaling","Leishmania parasite growth and survival",
"PI Metabolism","Drug resistance of KIT mutants","Negative regulation of the PI3K/AKT network","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","Generation of second messenger
 molecules","RET signaling","Signaling by FGFR3 in disease","Insulin receptor signalling cascade","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cascade","IGF1R signaling cascade","Activated N
TRK3 signals through PI3K","Signalling to ERKs","Downstream signaling of activated FGFR4","Activation of TRKA receptors","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishma
nia parasite infection","Synthesis of PIPs at the plasma membrane","Dasatinib-resistant KIT mutants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGF binds to VEGFR leading to receptor dimerizat
ion","Signaling by FGFR3 point mutants in cancer","IRS-mediated signalling","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","IRS-related events triggered by IGF1R","EPHA-
mediated growth cone collapse","Prolonged ERK activation events","FRS-mediated FGFR4 signaling","NGF-independant TRKA activation","FCGR3A-mediated IL10 synthesis","Signalling to RAS","FGFR3 mutant rec
eptor activation","PI3K Cascade","Sema4D mediated inhibition of cell attachment and migration","MAP kinase activation","ARMS-mediated activation","p38MAPK events","Signaling by activated point mutants
 of FGFR3","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{NTRK1,NTRK2,NTRK3}

> <broad_moa>
{"growth factor receptor inhibitor"}

> <synonyms>
{NF583,GNF-5837,GNF5837,1033769-28-6,1033769286,"GNF 5837",CHEMBL2037226,C28H21F4N5O2,GTPL8071,SCHEMBL3610213,AOB4949,EX-A271,EXA271,SYN1183,HMS3886B17,2435AH,BDBM50384727,MFCD24386809,s7519,ZINC84706
784,AKOS024458224,CCG-269941,CCG269941,CS-1728,CS1728,NCGC00346936-09,NCGC0034693609,AC-32993,AC32993,AS-16319,AS16319,T6097}

> <pdid>
PD012859

> <targets>
{"Trk receptor",Kit,PDGFR¦Â,TrkA,TrkB,TrkC}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{59397065}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -1.2935    3.7495    0.0000 C   0  0
   -1.2883    5.2495    0.0000 C   0  0
   -2.5848    6.0040    0.0000 C   0  0
   -2.5796    7.5040    0.0000 I   0  0
   -3.8864    5.2585    0.0000 C   0  0
   -3.8915    3.7585    0.0000 C   0  0
   -5.1932    3.0130    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2539    0.0000 C   0  0
   -2.5938   -6.0017    0.0000 O   0  0
   -5.1923   -6.0070    0.0000 C   0  0
   -5.1902   -7.5070    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  3
 17  2  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 16  1  0
 26 27  2  0
  5 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22408

> <plate>
PLATE 006

> <well>
C7

> <supplier_cmpd_name>
TAK-733

> <ctcr_id>
6829

> <supplier_cmpd_id>
T6692

> <smiles>
CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(CC(O)CO)C3=O)F

> <pd_targets>
{MAP2K1,MAP2K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{SCHEMBL1528609,CHEMBL2131626,HMS3656L03,NCGC00389376-01,NCGC0038937601,AK186819,DA-48192,DA48192,FT-0774097,FT0774097,T6692,S2617,TAK-733}

> <pdid>
PD010918

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{67065878}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    9.8941   -8.8675    0.0000 C   0  0
   10.0994   -7.3817    0.0000 N   0  0
    9.0370   -6.3477    0.0000 C   0  0
    9.6577   -4.9951    0.0000 C   0  0
   11.1448   -5.1913    0.0000 C   0  0
   11.4178   -6.6662    0.0000 N   0  0
    8.9324   -3.6822    0.0000 Cl  0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.7945   -7.8036    0.0000 C   0  0
    5.3273   -7.4917    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 O   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0000    3.0000    0.0000 F   0  0
    1.2925   -3.7494    0.0000 C   0  0
   -0.0041   -2.9953    0.0000 N   0  0
    7.4046   -9.1739    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 20 25  1  0
 16 26  1  0
 26 27  1  0
  9 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22409

> <plate>
PLATE 006

> <well>
C8

> <supplier_cmpd_name>
Uprosertib

> <ctcr_id>
12594

> <supplier_cmpd_id>
T6849

> <smiles>
Cn1c(c(cn1)Cl)c1c(oc(c1)C(=O)N[C@@H](Cc1cc(c(cc1)F)F)CN)Cl

> <pd_targets>
{RPS6KB1,AKT1,AKT3,ROCK1,AKT2,SGK1,RPS6KA1,PRKCA,PRKCB,PRKCD,PRKCE,PRKCG,PRKCH,PRKCI,PRKCQ,PRKCZ,PRKD1,PRKD3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase AKT family","AGC protein kinase DMPK family","AGC protein kinase SGK family","AGC protein
 kinase PKC family","AGC protein kinase p70 subfamily","AGC protein kinase ROCK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase PKC alpha subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","Akt (Protein kinase B","PKB) family","DMPK family","SGK family","p70 subfamily","Rho kinase","RSK subfamily"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Developmental Biology","Immune System","MTOR signalling","RNA Polymerase II Transcription","Nervous system development","Signaling by Receptor
 Tyrosine Kinases","Innate Immune System","mTORC1-mediated signalling","Generic Transcription Pathway","Axon guidance","Signaling by Insulin receptor","Toll-like Receptor Cascades","Transcriptional Re
gulation by TP53","Semaphorin interactions","Insulin receptor signalling cascade","Toll Like Receptor 5 (TLR5) Cascade","Regulation of TP53 Activity","Sema4D in semaphorin signaling","IRS-mediated sig
nalling","MyD88 cascade initiated on plasma membrane","Regulation of TP53 Expression and Degradation","Sema4D induced cell migration and growth-cone collapse","PI3K Cascade","MAP kinase activation","R
egulation of TP53 Degradation","PKB-mediated events","MAPK targets/ Nuclear events mediated by MAP kinases","PDE3B signalling","CREB phosphorylation"}

> <broad_targets>
{AKT1,AKT2,AKT3}

> <broad_moa>
{"AKT inhibitor"}

> <synonyms>
{Uprosertib,1047634-65-0,1047634650,GSK2141795,UNII-ZXM835LQ5E,UNIIZXM835LQ5E,"Uprosertib (GSK2141795)",GSK2141795C,GSK-2141795,ZXM835LQ5E,GSK795,"Uprosertib (USAN:INN)","Uprosertib (USAN/INN)",SCHEMB
L168584,"Uprosertib, GSK2141795",GTPL7902,CHEMBL3137336,BCP28204,EX-A15,EXA15,T6849}

> <pdid>
PD047342

> <targets>
{Akt,Akt1,Akt2,Akt3}

> <classes>
{"Cytoskeletal Signaling","PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{51042438}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 43 46  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   19.3737    7.5118    0.0000 F   0  0
   19.3788    6.0118    0.0000 C   0  0
   20.6804    5.2663    0.0000 C   0  0
   20.6856    3.7663    0.0000 C   0  0
   19.3891    3.0119    0.0000 C   0  0
   18.0875    3.7573    0.0000 C   0  0
   16.7888    3.0051    0.0000 C   0  0
   15.4875    3.7529    0.0000 O   0  0
   14.1888    3.0006    0.0000 C   0  0
   14.1940    1.5006    0.0000 C   0  0
   12.8975    0.7461    0.0000 C   0  0
   11.5958    1.4916    0.0000 C   0  0
   10.2972    0.7393    0.0000 N   0  0
    8.9958    1.4870    0.0000 C   0  0
    8.9958    2.9870    0.0000 N   0  0
    7.6968    3.7370    0.0000 C   0  0
    6.3978    2.9870    0.0000 N   0  0
    6.3978    1.4870    0.0000 C   0  0
    5.0987    0.7370    0.0000 C   0  0
    5.0987   -0.7630    0.0000 C   0  0
    6.3978   -1.5130    0.0000 C   0  0
    6.4009   -3.0138    0.0000 N   0  0
    7.7017   -3.7624    0.0000 C   0  0
    8.9994   -3.0101    0.0000 O   0  0
    7.7048   -5.2632    0.0000 C   0  0
    9.0049   -6.0113    0.0000 C   0  0
    7.6968   -0.7630    0.0000 C   0  0
    7.6968    0.7370    0.0000 C   0  0
   11.5907    2.9916    0.0000 C   0  0
   12.8871    3.7461    0.0000 C   0  0
   12.8820    5.2461    0.0000 Cl  0  0
   18.0824    5.2574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 32 38  1  0
 38 39  2  0
 39 25  1  0
 39 29  1  0
 23 40  1  0
 40 41  2  0
 41 20  1  0
 41 42  1  0
 17 43  2  0
 43 13  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22410

> <plate>
PLATE 006

> <well>
C9

> <supplier_cmpd_name>
AST-1306 TsOH

> <ctcr_id>
3479

> <supplier_cmpd_id>
T6331

> <smiles>
Cc1ccc(cc1)S(=O)(=O)O.Fc2cccc(COc3ccc(Nc4ncnc5ccc(NC(=O)C=C)cc45)cc3Cl)c2

> <pd_targets>
{ERBB2,ERBB4,EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Neuronal System","Signal Transduction","Nervous system development","Transmission across Chemical Synapses","Signaling by GPCR","Axon guidance","Neurotransmitter receptors an
d postsynaptic signal transmission","GPCR downstream signalling","Semaphorin interactions","Activation of NMDA receptors and postsynaptic events","G alpha (q) signalling events","Sema4D in semaphorin 
signaling","Post NMDA receptor activation events","Gastrin-CREB signalling pathway via PKC and MAPK","Sema4D induced cell migration and growth-cone collapse","Long-term potentiation","EGFR Transactiva
tion by Gastrin"}

> <broad_targets>
{EGFR,ERBB2}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{1050500-29-2,1050500292,"Allitinib tosylate","AST-1306 TsOH","AST1306 TsOH",AST-6,AST6,"AST-1306 (TsOH)","AST1306 (TsOH)","AST 1306 tosylate",cc-284,cc284,MLS006011282,SCHEMBL230864,AST-6/,AST6/,DTXS
ID30648510,HMS3655D08,HMS3672E13,BCP02099,EX-A2292,EXA2292,ABP000605,s2185,AKOS027288723,CCG-270255,CCG270255,CS-,CS,T6331,S2185,AST-1306}

> <pdid>
PD038945

> <targets>
{EGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{25027665}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 N   0  0
   -3.8971   -3.7500    0.0000 C   0  0
   -3.8971   -5.2500    0.0000 C   0  0
   -5.1984   -5.9978    0.0000 C   0  0
   -5.2010   -7.4978    0.0000 O   0  0
   -6.4971   -5.2455    0.0000 N   0  0
   -7.7984   -5.9933    0.0000 C   0  0
   -9.0971   -5.2410    0.0000 C   0  0
   -9.0919   -3.7410    0.0000 C   0  0
  -10.3884   -2.9865    0.0000 C   0  0
  -11.6900   -3.7320    0.0000 C   0  0
  -12.9865   -2.9775    0.0000 F   0  0
  -11.6952   -5.2320    0.0000 C   0  0
  -10.3987   -5.9865    0.0000 C   0  0
  -10.4040   -7.4865    0.0000 F   0  0
   -2.5980   -6.0000    0.0000 C   0  0
   -2.5980   -7.5000    0.0000 O   0  0
   -1.2990   -5.2500    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    1.2991   -3.7500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000   -6.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26  8  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 29  6  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22411

> <plate>
PLATE 006

> <well>
C10

> <supplier_cmpd_name>
Dolutegravir

> <ctcr_id>
7592

> <supplier_cmpd_id>
T6198

> <smiles>
CC1CCOC2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N12)O

> <pd_targets>
{ABCG2,CYP3A4,SIGMAR1,TMEM97,POL,SLC22A2,SLC18A3}

> <pathway_gtopdb>
{Enzyme,Transporter,"Membrane receptor","Unclassified protein",Hydrolase,"Primary active transporter","Cytochrome P450","Electrochemical transporter","ATP-binding cassette","Cytochrome P450 family 3",
"SLC superfamily of solute carriers","ABCG subfamily","Cytochrome P450 family 3A","SLC22 family of organic cation and anion transporters","SLC18 family of vesicular amine transporters","Cytochrome P45
0 3A4"}

> <pathway_chembl>
{Transporters,Enzymes,"Other protein targets","ATP-binding cassette transporter family","Cytochrome P450","Sigma receptors","SLC superfamily of solute carriers","ABCG subfamily","CYP3 family","SLC22 f
amily of organic cation and anion transporters","SLC18 family of vesicular amine transporters","Organic cation transporters (OCT)"}

> <pathway_reactome>
{Metabolism,Disease,"Transport of small molecules","Neuronal System","Abacavir transport and metabolism","Metabolism of lipids","Infectious disease","SLC-mediated transmembrane transport","Transmissio
n across Chemical Synapses","Abacavir transmembrane transport","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Transport of bile salts and organic acids","metal ions
 and amine compounds","Neurotransmitter release cycle","Biosynthesis of DHA-derived SPMs","Potential therapeutics for SARS","Organic cation/anion/zwitterion transport","Acetylcholine Neurotransmitter 
Release Cycle","Biosynthesis of maresins","Organic cation transport","Biosynthesis of maresin-like SPMs"}

> <broad_targets>
{CYP3A4,CYP3A5,CYP3A7,POU2F2,UGT1A1}

> <broad_moa>
{"HIV integrase inhibitor"}

> <synonyms>
{FGD6SPP2VH,UNII-FGD6SPP2VH,UNIIFGD6SPP2VH,"Dolutegravir S,S-isomer","Dolutegravir S,Sisomer",CHEMBL4303416,SCHEMBL16440366,ZINC147965934,SW219312-1,SW2193121,1357289-37-2,1357289372,T6198,S2667,Dolut
egravir,"Dolutegravir (GSK1349572)"}

> <pdid>
PD009167

> <targets>
{Integrase}

> <classes>
{}

> <pubchem_cids>
{117853645}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 61 68  0  0  0  0            999 V2000
    1.7729   -0.8693    0.0000 C   0  0
    2.3878   -1.6578    0.0000 C   0  0
    3.8744   -1.4513    0.0000 C   0  0
    4.7936   -2.6366    0.0000 C   0  0
    6.2798   -2.4333    0.0000 C   0  0
    7.1972   -3.6211    0.0000 N   0  0
    8.6847   -3.4216    0.0000 C   0  0
    9.2581   -2.0355    0.0000 N   0  0
   10.7452   -1.8391    0.0000 C   0  0
   11.6588   -3.0288    0.0000 C   0  0
   11.0864   -4.4099    0.0000 C   0  0
    9.5983   -4.6112    0.0000 N   0  0
   11.9083   -5.6656    0.0000 C   0  0
   11.3761   -7.0672    0.0000 N   0  0
    9.9776   -7.6096    0.0000 C   0  0
    9.7482   -9.0920    0.0000 C   0  0
   10.9171  -10.0319    0.0000 C   0  0
   12.3156   -9.4895    0.0000 C   0  0
   12.5451   -8.0071    0.0000 C   0  0
   13.7998   -7.1864    0.0000 N   0  0
   13.4065   -5.7389    0.0000 C   0  0
   14.3469   -4.5693    0.0000 C   0  0
   15.8373   -4.6872    0.0000 C   0  0
   16.6866   -3.4507    0.0000 C   0  0
   16.0405   -2.0970    0.0000 C   0  0
   16.8928   -0.8617    0.0000 O   0  0
   18.3880   -0.9811    0.0000 C   0  0
   14.5451   -1.9797    0.0000 C   0  0
   13.6958   -3.2161    0.0000 C   0  0
   13.8958   -0.6266    0.0000 C   0  0
   14.7430    0.6113    0.0000 O   0  0
   12.3994   -0.5113    0.0000 N   0  0
   11.7502    0.8418    0.0000 C   0  0
   10.2547    0.9592    0.0000 C   0  0
    9.4054   -0.2772    0.0000 F   0  0
    9.6086    2.3129    0.0000 C   0  0
   10.4579    3.5493    0.0000 C   0  0
   11.9533    3.4320    0.0000 C   0  0
   12.5994    2.0783    0.0000 C   0  0
   14.0948    1.9611    0.0000 F   0  0
    6.8467   -1.0445    0.0000 C   0  0
    8.3332   -0.8378    0.0000 O   0  0
    8.8981    0.5517    0.0000 C   0  0
    5.9275    0.1409    0.0000 C   0  0
    4.4413   -0.0625    0.0000 C   0  0
    3.5216    1.1234    0.0000 N   0  0
    4.0863    2.5131    0.0000 C   0  0
    3.1652    3.6970    0.0000 C   0  0
    1.6794    3.4913    0.0000 C   0  0
    1.1146    2.1016    0.0000 C   0  0
    2.0357    0.9177    0.0000 C   0  0
    0.7578    4.6757    0.0000 N   0  0
    1.3202    6.0664    0.0000 C   0  0
    0.3973    7.2488    0.0000 C   0  0
   -1.0882    7.0407    0.0000 N   0  0
   -1.6508    5.6501    0.0000 C   0  0
   -0.7278    4.4677    0.0000 C   0  0
   -2.0117    8.2237    0.0000 S   0  0
   -3.4972    8.0151    0.0000 C   0  0
   -1.4501    9.6146    0.0000 O   0  0
   -2.9353    9.4057    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 21  1  0
 21 13  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 22  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 33  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  2  0
 45  3  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 46  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 52  1  0
 55 58  1  0
 58 59  1  0
 58 60  2  0
 58 61  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22412

> <plate>
PLATE 006

> <well>
C11

> <supplier_cmpd_name>
GSK1904529A

> <ctcr_id>
5764

> <supplier_cmpd_id>
T6003

> <smiles>
CCc1cc(Nc2nccc(n2)c3n4ccccc4nc3c5ccc(OC)c(c5)C(=O)Nc6c(F)cccc6F)c(OC)cc1N7CCC(CC7)N8CCN(CC8)[S](C)(=O)=O

> <pd_targets>
{INSR,IGF1R,AURKB,MAPK14,FER,FRK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Other protein kinase group","CMGC protein kinase group","Tyrosine protein kinase InsR family","Other protein kinase AUR family","CMGC protein
 kinase MAPK family","Tyrosine protein kinase Fer family","Tyrosine protein kinase Src family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","TK: Tyrosine kinase","Other protein kinases","Mitogen-activated prot
ein kinases (MAP kinases)","Receptor tyrosine kinases (RTKs)","Aurora kinase (Aur) family","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Type II RTKs: Insulin receptor family","Fer family",
"Src family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System","Intracellular signaling by second messengers","Signaling by Receptor Tyrosine Kinases",Mitotic,"Innate Immune System","PIP3 activates AKT signaling
","Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R)","M Phase","Toll-like Receptor Cascades","Signaling by SCF-KIT","Negative regulation of the PI3K/AKT network","IGF1R signaling casc
ade","Mitotic Metaphase and Anaphase","Toll Like Receptor 5 (TLR5) Cascade","PTEN Regulation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","IRS-related events triggered by IGF1R","Mitotic Anaphase
","MyD88 cascade initiated on plasma membrane","Regulation of PTEN stability and activity","Separation of Sister Chromatids","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinas
es","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{IGF1R,INSR}

> <broad_moa>
{"IGF-1 inhibitor","insulin growth factor receptor inhibitor","insulin receptor ligand"}

> <synonyms>
{GSK1904529A,1089283-49-7,1089283497,GSK-1904529A,"GSK 1904529A",CHEMBL466397,PubChem22431,cc-35,cc35,MLS006010966,SCHEMBL309890,C44H47F2N9O5S,CHEBI:91401,DTXSID70648776,EX-A008,EXA008,HMS3295G13,HMS3
654G19,AMY24202,AOB87389,"IGF-1R inhibitor GS1904529A","IGF1R inhibitor GS1904529A",ABP000158,BD,T6003,S1093}

> <pdid>
PD011145

> <targets>
{IGF-1R}

> <classes>
{}

> <pubchem_cids>
{25124816}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 41  0  0  0  0            999 V2000
    6.4971   -0.7566    0.0000 F   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    3.8919   -5.2525    0.0000 F   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4946   -3.7543    0.0000 C   0  0
    7.7945   -3.0041    0.0000 N   0  0
    9.0950   -3.7516    0.0000 C   0  0
   10.3927   -2.9992    0.0000 C   0  0
   10.3899   -1.4992    0.0000 O   0  0
    9.0894   -0.7517    0.0000 C   0  0
    7.7918   -1.5041    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2990   -5.2508    0.0000 C   0  0
   -2.5112   -6.1125    0.0000 C   0  0
   -2.0454   -7.5384    0.0000 N   0  0
   -0.5454   -7.5360    0.0000 N   0  0
   -0.0841   -6.1087    0.0000 C   0  0
    0.3387   -8.7487    0.0000 C   0  0
   -0.1635  -10.1569    0.0000 C   0  0
    0.8088  -11.2991    0.0000 C   0  0
    2.2841  -11.0281    0.0000 N   0  0
    2.7871   -9.6150    0.0000 C   0  0
    1.8148   -8.4728    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 26  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22413

> <plate>
PLATE 006

> <well>
D2

> <supplier_cmpd_name>
NVP-BSK805

> <ctcr_id>
8280

> <supplier_cmpd_id>
T5049

> <smiles>
Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6

> <pd_targets>
{JAK3,JAK1,JAK2,TYK2,ABL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family","Abl family"}

> <pathway_reactome>
{"Immune System","Cell Cycle",Disease,"Cytokine Signaling in Immune system",Mitotic,"Infectious disease","Signaling by Interleukins","Interferon Signaling","Mitotic G1 phase and G1/S transition","Leis
hmania infection","Interleukin-2 family signaling","Antiviral mechanism by IFN-stimulated genes","G1 Phase","Interferon alpha/beta signaling","Parasite infection","Interleukin-15 signaling","ISG15 ant
iviral mechanism","Cyclin D associated events in G1","Regulation of IFNA signaling","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{JAK2}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{VPBSK80,NVP-BSK805,NVPBSK805,1092499-93-8,1092499938,CHEMBL1092926,"BSK 805",DQX,"NVP-BSK 805 HCl","NVPBSK 805 HCl",C27H30Cl2F2N6O,"NVP-BSK 805","NVPBSK 805",SCHEMBL2800994,EX-A286,EXA286,BCP29570,BD
BM50315231,MFCD22419018,ZINC49070412,CS-1629,CS1629,NCGC00263202-01,NCGC0026320201,NCGC00263202-08,NCGC0026320208,AC-28460,AC28460,AK473881,HY-14722,HY14722,X7514,Q,T5049,T6294,HY-14722,"NVP-BSK805 2H
Cl (1092499-93-8(free base))",NVP-BSK805,"NVP BSK 805"}

> <pdid>
PD003577

> <targets>
{JAK}

> <classes>
{}

> <pubchem_cids>
{46398810}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -6.5334   -1.6407    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -3.8909    1.2065    0.0000 O   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
    1.5007    0.0000    0.0000 C   0  0
    2.2556   -1.2961    0.0000 N   0  0
    3.7556   -1.2905    0.0000 C   0  0
    4.5104   -2.5868    0.0000 O   0  0
    4.5007    0.0113    0.0000 C   0  0
    6.0007    0.0169    0.0000 C   0  0
    6.7459    1.3187    0.0000 C   0  0
    5.9911    2.6149    0.0000 C   0  0
    4.4911    2.6093    0.0000 C   0  0
    3.7459    1.3075    0.0000 C   0  0
    2.2459    1.3019    0.0000 S   0  0
    3.7385    3.9078    0.0000 N   0  0
    4.4855    5.2086    0.0000 O   0  0
    2.2385    3.9049    0.0000 O   0  0
    8.2467    1.3243    0.0000 C   0  0
    9.0024    0.0285    0.0000 F   0  0
    8.9914    2.6263    0.0000 F   0  0
    9.7467    1.3306    0.0000 F   0  0
   -3.8909   -1.2065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  5 29  1  0
 29  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22414

> <plate>
PLATE 006

> <well>
D3

> <supplier_cmpd_name>
BTZ043

> <ctcr_id>
2953

> <supplier_cmpd_id>
T3582

> <smiles>
CC1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)N(=O)=O)C(F)(F)F)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DTXSID80678524,HMS3654O19,BCP01786,BCP12744,2288AH,ABP000236,HY-13579A,HY13579A,s1097,AKOS030626977,SCHEMBL1752396,C17H16F3N3O5S,CHEMBL2419018,BTZ043/BTZ-043,BTZ043/BTZ043,"BTZ043 Racemate",957217-65
-1,957217651,BTZ043,BTZ038,"BTZ043 (Racemate)","BTZ043 Racemic","957217-65-1 (racem","957217651 (racem",S1097,"BTZ043 racemate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{49769085}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 46  0  0  0  0            999 V2000
    9.0707    5.2796    0.0000 C   0  0
    7.7691    6.0251    0.0000 O   0  0
    9.0758    3.7795    0.0000 C   0  0
   10.3776    3.0341    0.0000 C   0  0
   11.6740    3.7886    0.0000 C   0  0
   11.6688    5.2886    0.0000 C   0  0
   10.3671    6.0341    0.0000 N   0  0
   10.3619    7.5348    0.0000 C   0  0
   11.6571    8.2915    0.0000 C   0  0
   11.6495    9.7915    0.0000 C   0  0
   10.3467   10.5349    0.0000 C   0  0
    9.0515    9.7783    0.0000 C   0  0
    9.0591    8.2783    0.0000 C   0  0
   10.3391   12.0349    0.0000 F   0  0
   12.9652    6.0431    0.0000 C   0  0
    7.7802    3.0220    0.0000 C   0  0
    6.4773    3.7652    0.0000 O   0  0
    7.7876    1.5211    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2122   -3.8625    0.0000 C   0  0
   -0.7464   -5.2884    0.0000 N   0  0
    0.7536   -5.2860    0.0000 N   0  0
    1.2149   -3.8587    0.0000 C   0  0
   -3.8805    1.4409    0.0000 C   0  0
    5.2059   -2.9909    0.0000 F   0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  6 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 28  2  0
 32 33  1  0
 33 34  2  0
 34 26  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 35  2  0
 31 40  1  0
 21 41  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22415

> <plate>
PLATE 006

> <well>
D4

> <supplier_cmpd_name>
Merestinib

> <ctcr_id>
12603

> <supplier_cmpd_id>
T3455

> <smiles>
c1(=O)c(ccc(n1c1ccc(cc1)F)C)C(=O)Nc1cc(c(cc1)Oc1cc2cnn(c2cc1c1cn[nH]c1)C)F

> <pd_targets>
{DDR1,MST1R,MKNK1,AXL,MET,MERTK,FLT3,TEK,TIE1,MKNK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","CAMK protein kinase group","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","CAMK protein kinase MAPKAPK family","Ty
rosine protein kinase Axl family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tie family","CAMK protein kinase MNK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","TK: Tyrosine kinase","MAPK-Activated Protein Kinase (MAPKAPK) f
amily","Receptor tyrosine kinases (RTKs)","MKN subfamily","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL
- and MER-TK) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XII RTKs: TIE family of angiopoietin receptors"}

> <pathway_reactome>
{"Extracellular matrix organization","Signal Transduction","Developmental Biology",Hemostasis,"Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Nervous system developm
ent","Cell surface interactions at the vascular wall","MAPK family signaling cascades","Signaling by MST1","Signaling by FGFR","Signaling by VEGF","Axon guidance","Signaling by Insulin receptor","MAPK
1/MAPK3 signaling","Signaling by FGFR4","VEGFA-VEGFR2 Pathway","Semaphorin interactions","Insulin receptor signalling cascade","RAF/MAP kinase cascade","Negative regulation of FGFR4 signaling","Sema4D
 in semaphorin signaling","IRS-mediated signalling","Spry regulation of FGF signaling","Sema4D mediated inhibition of cell attachment and migration","PI3K Cascade"}

> <broad_targets>
{MET}

> <broad_moa>
{"MET inhibitor"}

> <synonyms>
{Merestinib,LY2801653,1206799-15-6,1206799156,LY-2801653,UNII-5OGS5K699E,UNII5OGS5K699E,"Merestinib (LY2801653)",5OGS5K699E,"1206799-15-6 (free base)","1206799156 (free base)",C30H22F2N6O3,"Merestinib
 (USAN)",L1X,"Merestinib (USAN/INN)",SCHEMBL679002,"LY2801653 (Merestinib)",GTPL9841,CHEMBL35453,T3455}

> <pdid>
PD071468

> <targets>
{c-Met,Met,c-Met/HGFR,"Discoidin Domain Receptor",FLT3,ROS}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{44603533}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 32  0  0  1  0            999 V2000
    1.6199   -3.9799    0.0000 C   0  0
    2.7390   -2.9810    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9492   -0.8772    0.0000 N   0  0
    4.9546   -1.9903    0.0000 C   0  0
    4.2067   -3.2906    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0  2  0  0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -5.1962    1.5000    0.0000 F   0  0
    2.5987    1.5004    0.0000 C   0  0
    2.6012    3.0005    0.0000 C   0  0
    3.9014    3.7484    0.0000 C   0  0
    5.1993    2.9963    0.0000 C   0  0
    5.1969    1.4963    0.0000 C   0  0
    3.8967    0.7484    0.0000 C   0  0
    6.4995    3.7443    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  7  3  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
 16  7  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 12 21  1  0
  8 22  1  6
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22416

> <plate>
PLATE 006

> <well>
D5

> <supplier_cmpd_name>
Talazoparib

> <ctcr_id>
11632

> <supplier_cmpd_id>
T6253

> <smiles>
Cn1c(ncn1)[C@@H]1[C@H](N=c2cc(cc3c2c1[nH][nH]c3=O)F)c1ccc(cc1)F

> <pd_targets>
{PARP1,PARP2}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Poly ADP-ribose polymerases"}

> <pathway_reactome>
{Disease,"DNA Repair","Infectious disease","Base Excision Repair","Influenza Infection","Resolution of Abasic Sites (AP sites)","Influenza Viral RNA Transcription and Replication","Resolution of AP si
tes via the multiple-nucleotide patch replacement pathway","vRNA Synthesis","POLB-Dependent Long Patch Base Excision Repair"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Talazoparib,1207456-01-6,1207456016,BMN-673,BMN673,"BMN 673",Talzenna,"Talazoparib (BMN 673)",UNII-9QHX048FRV,UNII9QHX048FRV,LT-673,LT673,9QHX048FRV,CHEMBL3137320,"1207456-01-6 (free base)","12074560
16 (free base)","BMN-673 8R,9S","BMN673 8R,9S",1207456-00-5,1207456005,"Talazoparib (USAN:INN)",4pjt,2YQ,Talazoparib(BMN-673),Talazoparib(BMN673),T6253}

> <pdid>
PD036148

> <targets>
{PARP}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{135565082}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  2  0  0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
   -4.2067    3.2905    0.0000 C   0  0  1  0  0  0
   -4.8190    4.6599    0.0000 O   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  3
  8  2  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  1
 14 16  1  0
 16  9  1  0
 16 17  1  0
 16 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22417

> <plate>
PLATE 006

> <well>
D6

> <supplier_cmpd_name>
Gemcitabine HCl

> <ctcr_id>
2701

> <supplier_cmpd_id>
T6069

> <smiles>
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F

> <pd_targets>
{REP,POLA1,POLA2,POLD1,POLD2,POLD3,POLD4,POLE,POLE2,POLE3,PRIM1,PRIM2,RRM1,RRM2,RRM2B,TYMS,CMPK1}

> <pathway_gtopdb>
{Enzyme,Transferase,Oxidoreductase}

> <pathway_chembl>
{"Other protein targets",Enzymes,"Anti-infective targets","1.17.4.1 Ribonucleoside-diphosphate reductases","2.1.1.- Methyltransferases","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Disease,"Cell Cycle",Metabolism,"Infectious disease",Mitotic,"Metabolism of nucleotides","SARS-CoV Infections","Mitotic G1 phase and G1/S transition","Interconversion of nucleotide di- and triphospha
tes","SARS-CoV-1 Infection","G1/S Transition","SARS-CoV-1 Genome Replication and Transcription","G1/S-Specific Transcription","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{CMPK1,RRM1,RRM2,TYMS}

> <broad_moa>
{"ribonucleotide reductase inhibitor"}

> <synonyms>
{gemcitabine,95058-81-4,95058814,"2'-Deoxy-2',2'-difluorocytidine","2'Deoxy2',2'difluorocytidine","2',2'-Difluorodeoxycytidine","2',2'Difluorodeoxycytidine","Gemcitabine HCl",dFdC,"GEMCITABINE HYDROCH
LORIDE","Cytidine, 2'-deoxy-2',2'-difluoro-","Cytidine, 2'deoxy2',2'difluoro","Gemcitabine free base",UNII-B76N6SBZ8R,UNIIB76N6SBZ8R,103882-84-4,103882844,LY188011,2',2'-,T0251,T6069,S1714,Prestw-1266
,Gemcitabine,Gemcitabine}

> <pdid>
PD003524

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{60750}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.3115   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 N   0  0
   -0.6890   -4.0818    0.0000 C   0  0
   -0.2234   -5.5086    0.0000 C   0  0
   -0.5589   -6.8900    0.0000 C   0  0
    0.8661   -6.4217    0.0000 C   0  0
    0.0000    3.0008    0.0000 N   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -0.0072    7.5016    0.0000 C   0  0
    1.2895    8.2559    0.0000 C   0  0
    1.2847    9.7558    0.0000 C   0  0
   -0.0167   10.5017    0.0000 C   0  0
   -1.3134    9.7476    0.0000 C   0  0
   -1.3086    8.2476    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 11  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  2 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22418

> <plate>
PLATE 006

> <well>
D7

> <supplier_cmpd_name>
JNJ-42153605

> <ctcr_id>
12568

> <supplier_cmpd_id>
T3451

> <smiles>
c12c(c(ccn1c(nn2)CC1CC1)N1CCC(CC1)c1ccccc1)C(F)(F)F

> <pd_targets>
{CYP2C9,GRM2,CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Cytochrome P450","Family C G protein-coupled receptor","Cytochrome P450 family 2","Small molecule receptor (family C GPCR)","Cytochrome P450 family 2C","Neurotransmitter r
eceptor (family C GPCR)","Cytochrome P450 2C9","Metabotropic glutamate receptor","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","CYP2 family: drug metabolising subset","Metabotropic glutamate receptors"}

> <pathway_reactome>
{Metabolism,"Signal Transduction","Biological oxidations","Signaling by GPCR","Phase I - Functionalization of compounds","GPCR downstream signalling","Cytochrome P450 - arranged by substrate type","G 
alpha (i) signalling events",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NJ4215360,JNJ-42153605,JNJ42153605,1254977-87-1,1254977871,"JNJ 42153605",CHEMBL2179319,SCHEMBL748143,GTPL6317,BCP28688,EX-A1446,EXA1446,BDBM50399088,ZINC79017198,CS-6317,CS6317,BS-14841,BS14841,HY-1
8162,HY18162,S6618,A14330,T3451}

> <pdid>
PD050638

> <targets>
{"mGluR2 PAM"}

> <classes>
{Neuroscience}

> <pubchem_cids>
{49765871}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
   -0.2851    2.9666    0.0000 C   0  0
   -1.7758    3.1329    0.0000 O   0  0
   -2.3947    1.7665    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
    1.2218    2.3715    0.0000 C   0  0
    2.5867    1.7495    0.0000 C   0  0
    3.8079    2.6205    0.0000 C   0  0
    5.1749    2.0010    0.0000 N   0  0
    6.3955    2.8742    0.0000 C   0  0
    6.2491    4.3671    0.0000 O   0  0
    7.7624    2.2547    0.0000 C   0  0
    8.9837    3.1257    0.0000 C   0  0
   10.3486    2.5037    0.0000 C   0  0
   10.4924    1.0106    0.0000 C   0  0
   11.8574    0.3886    0.0000 F   0  0
    9.2713    0.1395    0.0000 C   0  0
    7.9063    0.7615    0.0000 N   0  0
    3.6641    4.1136    0.0000 C   0  0
    2.2992    4.7356    0.0000 C   0  0
    1.0780    3.8646    0.0000 C   0  0
   -0.2869    4.4866    0.0000 F   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  0
  9 10  1  0
 10  2  1  0
  4 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 13 24  2  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22419

> <plate>
PLATE 006

> <well>
D8

> <supplier_cmpd_name>
LY2886721

> <ctcr_id>
7179

> <supplier_cmpd_id>
T6058

> <smiles>
NC1=N[C@]2(COCC2CS1)c3cc(NC(=O)c4ccc(F)cn4)ccc3F

> <pd_targets>
{BACE1}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins","Amyloid fiber formation"}

> <broad_targets>
{BACE1}

> <broad_moa>
{"beta-secretase inhibitor"}

> <synonyms>
{LY2886721,1262036-50-9,1262036509,LY-2886721,UNII-2CQ62IWB67,UNII2CQ62IWB67,"LY 2886721",2CQ62IWB67,CHEMBL2396989,"1262036-50-9 (free base)","1262036509 (free base)",cc-426,cc426,MLS006011070,SCHEMBL
966802,GTPL6475,AOB6327,DTXSID70155117,EX-A029,EXA029,HMS3884J09,BCP02507,BDBM50012647,MFCD22124078,s2156,ZINC,S2156}

> <pdid>
PD012767

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{49837968}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  1  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 S   0  0
   -1.3164    2.2191    0.0000 O   0  0
    1.3163    2.2193    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981    1.5000    0.0000 C   0  0
    1.2643   -2.2302    0.0000 C   0  0
    2.5453   -3.0105    0.0000 C   0  0
    2.5101   -4.5101    0.0000 C   0  0
    1.1938   -5.2294    0.0000 C   0  0
   -0.0872   -4.4491    0.0000 C   0  0
   -0.0520   -2.9495    0.0000 C   0  0
   -1.4057   -5.1661    0.0000 N   0  0
   -2.6864   -4.3835    0.0000 C   0  0
   -2.6486   -2.8840    0.0000 O   0  0
   -4.0049   -5.1005    0.0000 C   0  0
   -5.2860   -4.3202    0.0000 N   0  0
   -6.6023   -5.0395    0.0000 C   0  0
   -6.6376   -6.5391    0.0000 C   0  0
   -5.3565   -7.3194    0.0000 C   0  0
   -4.0402   -6.6001    0.0000 C   0  0
   -7.9539   -7.2583    0.0000 F   0  0
    3.8616   -2.2912    0.0000 F   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  3
  9  2  1  0
  8 10  1  0
  7 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 24 27  1  0
 13 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22420

> <plate>
PLATE 006

> <well>
D9

> <supplier_cmpd_name>
Verubecestat

> <ctcr_id>
13596

> <supplier_cmpd_id>
T7011

> <smiles>
C[C@]1(CS(=O)(=O)N(C(=N1)N)C)c1c(ccc(c1)NC(=O)c1ncc(cc1)F)F

> <pd_targets>
{BACE2,BACE1}

> <pathway_gtopdb>
{Enzyme,Protease,"Aspartic protease","Aspartic protease AA clan","Aspartic protease A1A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AA: Aspartic (A) Peptidases","A1: Pepsin"}

> <pathway_reactome>
{"Metabolism of proteins","Amyloid fiber formation"}

> <broad_targets>
{}

> <broad_moa>
{"beta secretase inhibitor"}

> <synonyms>
{Verubecestat,1286770-55-5,1286770555,"Verubecestat Free Base",MK-8931,MK8931,UNII-J1I0P6WT7T,UNIIJ1I0P6WT7T,"Verubecestat (MK-8931)","Verubecestat (MK8931)",J1I0P6WT7T,"1286770-55-5 (free base)","128
6770555 (free base)",SCH-900931,SCH900931,"Verubecestat (USAN:INN)","example 25 (US8940748)",66F,"Verubecestat; MK-8931","Verubecestat; MK8931",GTPL8699,Veru,T7011}

> <pdid>
PD049379

> <targets>
{BACE1,BACE2,Beta-secretase}

> <classes>
{Neuroscience,Neuronal Signaling}

> <pubchem_cids>
{51352361}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    3.3095    5.8166    0.0000 O   0  0
    4.3958    4.7822    0.0000 C   0  0
    4.0431    3.3260    0.0000 C   0  0  2  0  0  0
    5.0174    2.1855    0.0000 N   0  0
    4.2337    0.9065    0.0000 C   0  0  1  0  0  0
    4.8418   -0.4630    0.0000 C   0  0
    6.3342   -0.6221    0.0000 C   0  0
    6.9432   -1.9929    0.0000 C   0  0
    7.2173    0.5904    0.0000 C   0  0
    7.8258   -0.7804    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0  2  0  0  0
    2.6573    2.7519    0.0000 C   0  0  1  0  0  0
    1.3915    3.5581    0.0000 C   0  0
    0.1082    2.7787    0.0000 C   0  0
   -1.2052    3.5031    0.0000 C   0  0
   -1.2346    5.0028    0.0000 C   0  0
    0.0495    5.7781    0.0000 C   0  0
    0.0202    7.2778    0.0000 Cl  0  0
    1.3630    5.0537    0.0000 C   0  0
    2.6473    5.8286    0.0000 F   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.8354    5.2065    0.0000 N   0  0
    6.1887    6.6651    0.0000 C   0  0
    5.1006    7.6977    0.0000 C   0  0
    5.4507    9.1563    0.0000 C   0  0
    6.8889    9.5823    0.0000 C   0  0
    7.2423   11.0410    0.0000 C   0  0
    8.6811   11.4650    0.0000 O   0  0
    6.1560   12.0754    0.0000 N   0  0
    7.9770    8.5498    0.0000 C   0  0
    7.6269    7.0913    0.0000 C   0  0
    8.7177    6.0605    0.0000 O   0  0
   10.1553    6.4886    0.0000 C   0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  5 11  1  0
 11 12  1  0
 12  3  1  0
 12 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 19 20  1  0
 11 21  1  1
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 11  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 24  1  0
  2 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 40 32  1  0
 40 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22421

> <plate>
PLATE 006

> <well>
D10

> <supplier_cmpd_name>
RO8994

> <ctcr_id>
11970

> <supplier_cmpd_id>
T3517

> <smiles>
O=C([C@@H]1N[C@@H](CC(C)(C)C)[C@]2([C@H]1c1cccc(Cl)c1F)C(=O)Nc1c2ccc(Cl)c1)Nc1ccc(C(=O)N)cc1OC

> <pd_targets>
{MDM2}

> <pathway_gtopdb>
{Enzyme,Ligase}

> <pathway_chembl>
{Enzymes,"E3 ubiquitin ligase components"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Expression a
nd Degradation","Regulation of TP53 Degradation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{RO8994,1309684-94-3,1309684943,CHEMBL3109036,RO-8994,C31H31Cl2FN4O4,SCHEMBL221002,EX-A2405,EXA2405,BDBM50446191,ZINC103253989,CS-5002,CS5002,HY-16999,HY16999,T3517}

> <pdid>
PD065111

> <targets>
{Mdm2,P53}

> <classes>
{Apoptosis}

> <pubchem_cids>
{53238217}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.5909   -6.0056    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5933   -4.5058    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 O   0  0
   -4.2010   -3.2957    0.0000 C   0  0
   -2.7343   -2.9815    0.0000 N   0  0
   -4.8082   -4.6653    0.0000 C   0  0
   -6.2996   -4.8255    0.0000 F   0  0
   -3.9242   -5.8772    0.0000 F   0  0
   -5.4155   -6.0369    0.0000 F   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.3241   -7.4920    0.0000 C   0  0
    6.7907   -7.8069    0.0000 O   0  0
    7.5434   -6.5094    0.0000 C   0  0
    6.5420   -5.3926    0.0000 N   0  0
    9.0362   -6.3556    0.0000 C   0  0
   10.0005   -7.4981    0.0000 C   0  0
   11.4768   -7.2325    0.0000 C   0  0
   11.9850   -5.8212    0.0000 C   0  0
   11.0168   -4.6755    0.0000 C   0  0
    9.5405   -4.9411    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22422

> <plate>
PLATE 006

> <well>
D11

> <supplier_cmpd_name>
TMP 195

> <ctcr_id>
11635

> <supplier_cmpd_id>
T3983

> <smiles>
CC(C)(CNC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)c1coc(n1)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TMP195,1314891-22-9,1314891229,"TFMO 2",TMP-195,"TMP 195",SCHEMBL2226518,"TMP 195;TMP-195","TMP 195;TMP195",BCP24720,EX-A2571,EXA2571,s8502,ZINC95828733,AKOS030632667,CCG-269295,CCG269295,NCGC0038671
2-01,NCGC0038671201,AK685264,BS-15059,BS15059,HY-18361,HY18361,A14326,T3983}

> <pdid>
PD016549

> <targets>
{HDAC4,HDAC5,HDAC7,HDAC9}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair",NF-¦ªb}

> <pubchem_cids>
{67324851}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 45  0  0  0  0            999 V2000
    9.3884    1.2361    0.0000 C   0  0
   10.2445    2.4678    0.0000 C   0  0
    9.6058    3.8250    0.0000 N   0  0
    8.1110    3.9505    0.0000 C   0  0
    7.2550    2.7188    0.0000 C   0  0
    7.8897    1.3726    0.0000 C   0  0
    7.2749    0.0036    0.0000 N   0  0
    5.8727   -0.5294    0.0000 C   0  0
    6.4440   -1.8462    0.0000 C   0  0
    7.8079   -1.3985    0.0000 C   0  0
    7.3224   -3.0632    0.0000 C   0  0
    8.8156   -2.9119    0.0000 C   0  0
   10.3080   -2.7606    0.0000 N   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
    1.8032    3.1233    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   10.4598    5.0592    0.0000 C   0  0
   11.9547    4.9363    0.0000 O   0  0
    9.8188    6.4163    0.0000 C   0  0
   10.6706    7.6510    0.0000 C   0  0
   10.0272    9.0060    0.0000 C   0  0
    8.5320    9.1264    0.0000 N   0  0
    7.6802    7.8917    0.0000 C   0  0
    8.3236    6.5367    0.0000 C   0  0
   10.8794   10.2414    0.0000 C   0  0
   12.3747   10.1220    0.0000 F   0  0
   10.2356   11.5962    0.0000 F   0  0
   11.7306   11.4765    0.0000 F   0  0
   12.1657    7.5307    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  9 11  1  0
 11 12  1  0
 12 13  3  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  3 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 32 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 31 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22423

> <plate>
PLATE 006

> <well>
E2

> <supplier_cmpd_name>
Itacitinib

> <ctcr_id>
11543

> <supplier_cmpd_id>
T3998

> <smiles>
C1CN(CCC1N1CC(C1)(CC#N)n1cc(cn1)c1c2cc[nH]c2ncn1)C(=O)c1c(c(ncc1)C(F)(F)F)F

> <pd_targets>
{AXL,JAK2,TYRO3,JAK1,MERTK}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) recep
tor family","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Signal Transduction","Cell Cycle","Immune System",Hemostasis,"Signaling by Receptor Tyrosine Kinases",Mitotic,"Cytokine Signaling in Immune system","Cell surface interactions at the vascular wall","
Signaling by VEGF","Mitotic G1 phase and G1/S transition","Interferon Signaling","VEGFA-VEGFR2 Pathway","G1 Phase","Antiviral mechanism by IFN-stimulated genes","Cyclin D associated events in G1","ISG
15 antiviral mechanism"}

> <broad_targets>
{JAK1}

> <broad_moa>
{"JAK inhibitor"}

> <synonyms>
{Itacitinib,1334298-90-6,1334298906,INCB039110,INCB-039110,UNII-19J3781LPM,UNII19J3781LPM,19J3781LPM,"Itacitinib (INCB39110)","Examlpe 294 (WO2011112662)","Itacitinib (USAN/INN)","Itacitinib (USAN:INN
)",Itacitinib(INCB039110),"Itacitinib; INCB039110",GTPL8364,SCHEMBL2396,T3998}

> <pdid>
PD049362

> <targets>
{JAK1}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{53380437}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5983   -3.0004    0.0000 O   0  0
    2.5988   -1.5004    0.0000 S   0  0
    1.2996   -2.2502    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.6011   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -5.2513   -3.1239    0.0000 N   0  0
   -6.2587   -4.2353    0.0000 N   0  0
   -5.5132   -5.5360    0.0000 C   0  0
   -4.0449   -5.2290    0.0000 C   0  0
   -3.0449   -6.3470    0.0000 C   0  0
   -3.5132   -7.7721    0.0000 C   0  0
   -2.5132   -8.8901    0.0000 F   0  0
   -4.9814   -8.0791    0.0000 C   0  0
   -5.9814   -6.9611    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1981   -1.5008    0.0000 C   0  0
    3.8995    0.7492    0.0000 C   0  0
    5.1982   -0.0010    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
 11 23  1  0
 23  7  1  0
 23 24  2  0
 24  4  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22424

> <plate>
PLATE 006

> <well>
E3

> <supplier_cmpd_name>
GSK583

> <ctcr_id>
11971

> <supplier_cmpd_id>
T3537

> <smiles>
O=S(=O)(c1ccc2nccc(Nc3n[nH]c4c3cc(F)cc4)c2c1)C(C)(C)C

> <pd_targets>
{RIPK2,MAPK14,GAK,TGFBR1,LCK,RIPK3,GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Kinase,Transferase,"Voltage-gated ion channel","Protein Kinase","Potassium channels","TKL protein kinase group","CMGC protein kinase group","Other protein kinase group","TK prote
in kinase group","Voltage-gated potassium channel","TKL protein kinase RIPK family","CMGC protein kinase MAPK family","Other protein kinase NAK family","TKL protein kinase STKR family","Tyrosine prote
in kinase Src family","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 1 subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Ion channels","Catalytic receptors","Kinases (EC 2.7.x.x)","Voltage-gated ion channels","Receptor kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Potassium channels","TKL
: Tyrosine kinase-like","Mitogen-activated protein kinases (MAP kinases)","Other protein kinases","TK: Tyrosine kinase","Voltage-gated potassium channels","Receptor interacting protein kinase (RIPK) f
amily","p38 subfamily","Numb-associated kinase (NAK) family","Receptor serine/threonine kinase (RSTK) family","Non-receptor tyrosine kinases (nRTKs)","Type I receptor serine/threonine kinases","Src fa
mily"}

> <pathway_reactome>
{"Immune System","Vesicle-mediated transport",Disease,"Muscle contraction","Innate Immune System","Membrane Trafficking","Diseases of signal transduction by growth factor receptors and second messenge
rs","Infectious disease","Cardiac conduction","Toll-like Receptor Cascades","trans-Golgi Network Vesicle Budding","Signaling by TGF-beta Receptor Complex in Cancer","HIV Infection","Phase 3 - rapid re
polarisation","Toll Like Receptor 5 (TLR5) Cascade","Golgi Associated Vesicle Biogenesis","Loss of Function of SMAD2/3 in Cancer","Host Interactions of HIV factors","Toll Like Receptor 4 (TLR4) Cascad
e","MyD88 cascade initiated on plasma membrane","SMAD2/3 Phosphorylation Motif Mutants in Cancer","The role of Nef in HIV-1 replication and disease pathogenesis","MyD88-independent TLR4 cascade","MAP 
kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","TRIF(TICAM1)-mediated TLR4 signaling","activated TAK1 mediates p38 MAPK activation"
,"MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK583,1346547-00-9,1346547009,GSK-583,CHEMBL3823499,6-(Tert-Butylsulfonyl)-N-(5-Fluoro-2h-Indazol-3-Yl)quinolin-4-Amine,6(TertButylsulfonyl)N(5Fluoro2hIndazol3Yl)quinolin4Amine,6-tert-butylsulfonyl-
N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine,6tertbutylsulfonylN(5fluoro1Hindazol3yl)quinolin4amine,N-(5-fluoro-1H-indazol-3-yl)-6-(2-methylpropane-2-sulfonyl)quinolin-4-am,N(5fluoro1Hindazol3yl)6(2me
thylpropane2sulfonyl)quinolin4am,T3537}

> <pdid>
PD049179

> <targets>
{NF-?B,RIP1,RIP3}

> <classes>
{Apoptosis}

> <pubchem_cids>
{67469084}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    7.5955    2.7333    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.1020    3.4627    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    4.2568    0.5878    0.0000 C   0  0
    5.7171    0.9385    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.8111   -4.6641    0.0000 C   0  0
    6.3036   -4.8212    0.0000 N   0  0
    6.9148   -6.1919    0.0000 C   0  0
    6.0312   -7.4042    0.0000 C   0  0
    6.6392   -8.7754    0.0000 C   0  0
    8.1308   -8.9345    0.0000 C   0  0
    9.0143   -7.7224    0.0000 C   0  0
    8.4063   -6.3511    0.0000 C   0  0
    9.2899   -5.1390    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 25 29  1  0
 29 30  2  0
 30 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22425

> <plate>
PLATE 006

> <well>
E4

> <supplier_cmpd_name>
Vactosertib

> <ctcr_id>
12616

> <supplier_cmpd_id>
T6496

> <smiles>
Cc1cccc(n1)c1c(nc([nH]1)CNc1ccccc1F)c1cn2c(ncn2)cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{vactosertib,1352608-82-2,1352608822,EW-7197,EW7197,"EW 7197",TEW-7197,TEW7197,CHEMBL3260567,"TEW 7197",SCHEMBL250076,UNII-6T4O391P5Y,UNII6T4O391P5Y,GTPL8107,C22H18FN7,6T4O391P5Y,DTXSID401010181,HMS36
74I03,BCP18384,EX-A1738,EXA1738,NOV-1301,NOV1301,2408AH,AM9667,BDBM50015639,MFCD28348363,s7530,T6496,Vactosertib}

> <pdid>

> <targets>
{ALK1,ALK2,ALK3,ALK4,ALK5}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{54766013}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 27  0  0  1  0            999 V2000
    1.8177  -11.3743    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.1626   -7.4186    0.0000 C   0  0
    1.2830   -6.2026    0.0000 C   0  0
   -0.2091   -6.3568    0.0000 F   0  0
    0.6702   -7.5718    0.0000 F   0  0
    1.8954   -4.8324    0.0000 C   0  0
    3.3874   -4.6783    0.0000 O   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0  2  0  0  0
    2.6401    0.8578    0.0000 O   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6401    0.8578    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -4.0102   -3.2959    0.0000 C   0  0
   -5.5026   -3.1369    0.0000 C   0  0
   -6.3873   -4.3492    0.0000 C   0  0
   -7.8796   -4.1902    0.0000 C   0  0
   -8.7643   -5.4026    0.0000 C   0  0
   -8.1566   -6.7740    0.0000 O   0  0
  -10.2559   -5.2436    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22426

> <plate>
PLATE 006

> <well>
E5

> <supplier_cmpd_name>
Lubiprostone

> <ctcr_id>
7146

> <supplier_cmpd_id>
T6307

> <smiles>
CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{CLCN2}

> <broad_moa>
{"chloride channel activator"}

> <synonyms>
{PI021,"Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11a)-","Prostan1oic acid, 16,16difluoro11hydroxy9,15dioxo, (11a)","Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11alp
ha)-","Prostan1oic acid, 16,16difluoro11hydroxy9,15dioxo, (11alpha)",SCHEMBL439274,CHEMBL4303143,AMY30092,HY-B0679,HYB0679,s1675,ZINC35644915,CCG-268532,CCG268532,AS-71871,AS71871,BRD-K33814251-001-02
-,BRDK3381425100102,S1675,Lubiprostone}

> <pdid>
PD021597

> <targets>
{Others}

> <classes>
{}

> <pubchem_cids>
{9800568}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    6.4719   -8.2606    0.0000 C   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 C   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    5.1945   -3.0045    0.0000 N   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 S   0  0
   -2.6011   -3.0008    0.0000 N   0  3
   -3.9013   -3.7490    0.0000 O   0  0
   -1.3034   -3.7531    0.0000 O   0  5
   -5.1969    1.5004    0.0000 C   0  0
   -5.1978    3.0004    0.0000 F   0  0
   -6.4957    0.7500    0.0000 F   0  0
   -6.4963    2.2498    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 14  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  CHG  2  25   1  27  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22427

> <plate>
PLATE 006

> <well>
E6

> <supplier_cmpd_name>
PBTZ169

> <ctcr_id>
13540

> <supplier_cmpd_id>
T3583

> <smiles>
C1CCC(CC1)CN1CCN(CC1)c1nc(=O)c2cc(cc(c2s1)[N+](=O)[O-])C(F)(F)F

> <pd_targets>
{CYP2C19}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"DPRE1 inhibitor"}

> <synonyms>
{PBTZ169,Macozinone,1377239-83-2,1377239832,PBTZ-169,UNII-A3M1353L40,UNIIA3M1353L40,A3M1353L40,"Macozinone (INN)",SCHEMBL6128230,CHEMBL3330226,BTZ-169,BTZ169,"PBTZ 169;PBTZ-169","PBTZ 169;PBTZ169",BCP
18094,EX-A1013,EXA1013,"PBTZ-169;PBTZ 169;Macozinone","PBTZ169;PBTZ 169;Macozinone",BDBM50515570,MFCD28902203,s6549,AKOS030526001,ZINC1414,T3583}

> <pdid>
PD071426

> <targets>
{DprE1,Antibiotic,Bacterial}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{57331386}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
    7.2951   -5.3602    0.0000 Na  0  3
    2.5490  -12.2198    0.0000 C   0  0
    1.7972  -10.9218    0.0000 O   0  0
    2.5450   -9.6205    0.0000 C   0  0
    4.0450   -9.6205    0.0000 C   0  0
    4.7951   -8.3215    0.0000 C   0  0
    4.0452   -7.0225    0.0000 N   0  0
    2.5451   -7.0223    0.0000 C   0  0
    1.7974   -5.7210    0.0000 C   0  0
    2.5497   -4.4224    0.0000 S   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.1996    1.4928    0.0000 F   0  0
   -3.8964   -0.7545    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.7951   -8.3214    0.0000 C   0  0
    0.2943   -8.3245    0.0000 O   0  0
   -0.4539   -9.6246    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 14  1  0
 23 24  1  0
 24 12  2  0
  8 25  2  0
 25  4  1  0
 25 26  1  0
 26 27  1  0
M  CHG  2   1   1  13  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22428

> <plate>
PLATE 006

> <well>
E7

> <supplier_cmpd_name>
Pantoprazole sodium

> <ctcr_id>
5093

> <supplier_cmpd_id>
T6929

> <smiles>
[Na+].COc1ccnc(C[S](=O)c2[n-]c3ccc(OC(F)F)cc3n2)c1OC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Pantoprazole (sodium)",Pantoloc,Protonix,Pantecta,Zurcal,138786-67-1,138786671,"Protonix I.V.","BY1023 (sodium); SKF96022 (sodium)",Controloc,"Protonix DR","Protonix IV","PANTOPRAZOLE SODIUM SALT","
Pantoprazole sodium sesquihydrate","Protonix delayed-","Protonix delayed",T6929,T0161,SAM001246591,"Pantoprazole sodium","Pantoprazole Sodium Hydrate",CPD000469592}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{23713799,15008962}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 43  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1017   -6.1219    0.0000 N   0  0
   -4.6332   -7.5468    0.0000 N   0  0
   -3.1332   -7.5416    0.0000 C   0  0
   -2.6746   -6.1134    0.0000 S   0  0
   -2.2458   -8.7488    0.0000 C   0  0
   -0.7540   -8.5846    0.0000 C   0  0
    0.1349   -9.7939    0.0000 C   0  0
    1.6267   -9.6296    0.0000 C   0  0
    2.5156  -10.8389    0.0000 C   0  0
    4.0069  -10.6770    0.0000 N   0  0
    4.8928  -11.8874    0.0000 N   0  0
    4.2875  -13.2598    0.0000 C   0  0
    2.7963  -13.4219    0.0000 C   0  0
    1.9104  -12.2115    0.0000 C   0  0
    5.1715  -14.4727    0.0000 N   0  0
    4.5639  -15.8451    0.0000 C   0  0
    3.0724  -16.0045    0.0000 O   0  0
    5.4478  -17.0580    0.0000 C   0  0
    4.8403  -18.4303    0.0000 C   0  0
    5.7220  -19.6439    0.0000 C   0  0
    5.1120  -21.0142    0.0000 C   0  0
    3.6202  -21.1711    0.0000 C   0  0
    2.7384  -19.9577    0.0000 C   0  0
    3.3484  -18.5873    0.0000 C   0  0
    5.9917  -22.2302    0.0000 O   0  0
    5.3794  -23.6004    0.0000 C   0  0
    6.2586  -24.8157    0.0000 F   0  0
    3.8873  -23.7547    0.0000 F   0  0
    4.7668  -24.9696    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22429

> <plate>
PLATE 006

> <well>
E8

> <supplier_cmpd_name>
CB-839

> <ctcr_id>
11501

> <supplier_cmpd_id>
T6797

> <smiles>
c1ccnc(c1)CC(=O)Nc1nnc(s1)CCCCc1nnc(cc1)NC(=O)Cc1cc(ccc1)OC(F)(F)F

> <pd_targets>
{GLS}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"3.5.1.2 Glutaminases"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional Regulation by TP53","TP53 Regulates Metabolic Genes"}

> <broad_targets>
{GLS}

> <broad_moa>
{"glutaminase inhibitor"}

> <synonyms>
{B83,CB-839,CB839,1439399-58-2,1439399582,Telaglenastat,UNII-U6CL98GLP4,UNIIU6CL98GLP4,U6CL98GLP4,63J,"CB 839","Telaglenastat (USAN)",CB-839(Telaglenastat),CB839(Telaglenastat),"Telaglenastat (USAN/IN
N)",GTPL9053,"CB-839 (WHO-DD)","CB839 (WHODD)",CHEMBL3639788,SCHEMBL14987180,BDBM109086,HMS3741E19,HMS3873G13,AMY168,T6797}

> <pdid>
PD012997

> <targets>
{GLUT,Autophagy,Glutaminase}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{71577426}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  0  0            999 V2000
    5.1954   -7.5048    0.0000 C   0  0
    6.4943   -8.2550    0.0000 C   0  0
    5.1947   -6.0039    0.0000 S   0  0
    6.4936   -5.2537    0.0000 O   0  0
    6.4939   -6.7535    0.0000 O   0  0
    3.8950   -5.2533    0.0000 N   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.9046    0.7483    0.0000 O   0  0
    5.2066    1.4948    0.0000 C   0  0
    5.2143    2.9948    0.0000 C   0  0
    6.5172    3.7382    0.0000 C   0  0
    7.8124    2.9816    0.0000 C   0  0
    7.8047    1.4816    0.0000 C   0  0
    6.5019    0.7382    0.0000 C   0  0
    9.1152    3.7250    0.0000 F   0  0
    3.9191    3.7514    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.3114    2.9665    0.0000 N   0  0
    1.8032    3.1233    0.0000 C   0  0
    2.4133    1.7530    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 15 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 22  2  0
 27 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 32 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22430

> <plate>
PLATE 006

> <well>
E9

> <supplier_cmpd_name>
Mivebresib

> <ctcr_id>
12476

> <supplier_cmpd_id>
T3712

> <smiles>
C(C)S(=O)(=O)Nc1cc(c(cc1)Oc1c(cc(cc1)F)F)c1c2c(c(=O)n(c1)C)[nH]cc2

> <pd_targets>
{BRD4,BRDT,BRD2,TSPO,BRD3,ADORA2B,EP300}

> <pathway_gtopdb>
{"Epigenetic regulator","Membrane receptor",Reader,"Family A G protein-coupled receptor",Writer,Bromodomain,"Small molecule receptor (family A GPCR)","Histone acetyltransferase","Nucleotide-like recep
tor (family A GPCR)","p300/CBP family","Adenosine receptor"}

> <pathway_chembl>
{Enzymes,"Other protein targets",Receptors,"Chromatin modifying enzymes","Bromodomain-containing proteins","Mitochondrial-associated proteins","G protein-coupled receptors","Enzymatic bromodomain-cont
aining proteins","Non-enzymatic BRD containing proteins","Adenosine receptors","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{Disease,"Gene expression (Transcription)",Metabolism,"Infectious disease","RNA Polymerase II Transcription","Metabolism of lipids","SARS-CoV Infections","Generic Transcription Pathway","Metabolism of
 steroids","Leishmania infection","Potential therapeutics for SARS","Transcriptional regulation by RUNX3","Metabolism of steroid hormones","Leishmania parasite growth and survival","Transcriptional Re
gulation by TP53","RUNX3 regulates p14-ARF","Pregnenolone biosynthesis","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","ADORA2B mediated anti-inflam
matory cytokines production","Regulation of TP53 Activity through Acetylation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
{}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{Mivebresib,1445993-26-9,1445993269,ABBV-075,ABBV075,UNII-VR86R11J7J,UNIIVR86R11J7J,VR86R11J7J,8NG,"Mivebresib (INN)","Mivebresib (USAN)",Mivebresib(ABBV-075,Mivebresib(ABBV075,"Mivebresib (USAN/INN)"
,"Mivebresib (USAN:INN)","ABBV-075 (Mivebresib)","ABBV075 (Mivebresib)","Mivebresib (ABBV-075)","Mivebresib (ABBV075)",GTPL9117,CHEMBL39,T3712}

> <pdid>
PD053666

> <targets>
{BET,Apoptosis,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Apoptosis,Epigenetics}

> <pubchem_cids>
{71600087}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    5.6590   -1.8298    0.0000 C   0  0
    7.1272   -2.1368    0.0000 C   0  0
    7.5955   -3.5619    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    5.1272   -4.3728    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 N   0  0
    9.0637   -3.8689    0.0000 Cl  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 10 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
  3 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22431

> <plate>
PLATE 006

> <well>
E10

> <supplier_cmpd_name>
NS 638

> <ctcr_id>
12351

> <supplier_cmpd_id>
T3543

> <smiles>
c1cc(ccc1Cn1c2c(cc(cc2)C(F)(F)F)nc1N)Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{150493-34-8,150493348,NS-638,NS638,2-Amino-1-(4-chlorobenzyl)-5-trifluoromethylbenzimidazole,2Amino1(4chlorobenzyl)5trifluoromethylbenzimidazole,1-((4-chlorophenyl)methyl)-5-(trifluoromethyl)benzimid
azol-2-amine,1((4chlorophenyl)methyl)5(trifluoromethyl)benzimidazol2amine,1-(4-Chlorobenzyl)-5-(trifluoromethyl)-1H-benzo(d)imidazol-2-amine,1(4Chlorobenzyl)5(trifluoromethyl)1Hbenzo(d)imidazol2amine,
1H-Benzimidazol-2-amine,1HBenzimidazol2amine,1-(,1(,T3543,"NS 638"}

> <pdid>
PD063855

> <targets>
{"K+-stimulated intracellular Ca2+-elevation"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{127722}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
    3.8976   -0.7465    0.0000 C   0  0
    2.5998   -1.4987    0.0000 C   0  0  1  0  0  0
    2.6028   -2.9995    0.0000 N   0  0
    3.9036   -3.7481    0.0000 C   0  0
    3.9087   -5.2482    0.0000 C   0  0
    5.2103   -5.9938    0.0000 C   0  0
    5.2154   -7.4937    0.0000 F   0  0
    6.5068   -5.2394    0.0000 C   0  0
    6.5017   -3.7394    0.0000 C   0  0
    7.7982   -2.9850    0.0000 F   0  0
    5.2001   -2.9938    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -1.2990   -5.2508    0.0000 N   0  0
   -0.0012   -6.0029    0.0000 C   0  0
   -0.0035   -7.5029    0.0000 C   0  0
   -1.3038   -8.2509    0.0000 O   0  0
   -2.6016   -7.4988    0.0000 C   0  0
   -2.5992   -5.9988    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2494    0.0000 C   0  0
   -2.6017    2.9971    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 21 22  2  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 14 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22432

> <plate>
PLATE 006

> <well>
E11

> <supplier_cmpd_name>
AZD8186

> <ctcr_id>
12239

> <supplier_cmpd_id>
T6773

> <smiles>
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C

> <pd_targets>
{PIK3CA,PIK3CD,PIK3CG,PIK3CB}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Lipid modifying kinases",Phosphatidylinositol-4,"5-bisphosphate 3-kinase family"}

> <pathway_reactome>
{Disease,"Immune System",Metabolism,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Metabolism of lipids
","Signaling by Receptor Tyrosine Kinases","Signaling by FGFR in disease","Signaling by Interleukins","Phospholipid metabolism","Signaling by Insulin receptor","Signaling by FGFR1 in disease",Interleu
kin-3,"Interleukin-5 and GM-CSF signaling","PI Metabolism","Insulin receptor signalling cascade","FGFR1 mutant receptor activation","Interleukin receptor SHC signaling","Synthesis of PIPs at the plasm
a membrane","IRS-mediated signalling","Signaling by cytosolic FGFR1 fusion mutants","PI3K Cascade"}

> <broad_targets>
{PIK3CB,PIK3CD}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{AZD8186,1627494-13-6,1627494136,AZD-8186,AIQ4OWD0RA,UNII-AIQ4OWD0RA,UNIIAIQ4OWD0RA,CHEMBL3408248,"AZD 8186",1296270-45-5,1296270455,GTPL8527,SCHEMBL1636956,AMY16571,EX-A1649,EXA1649,BDBM50070322,MFCD
27987908,NSC777572,NSC799352,s7694,AKOS025404922,ZINC116734639,ACN-037528,ACN037528,CCG-269309,CCG269309,CS-4975,CS4975,T6773}

> <pdid>
PD012988

> <targets>
{PI3K,PI3K¦Á,PI3K¦Â,PI3K¦Ã,PI3K¦Ä}

> <classes>
{PI3K/Akt/mTOR signaling,PI3K/Akt/mTOR}

> <pubchem_cids>
{52913813}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 35  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 C   0  0
    2.6044   -4.4969    0.0000 C   0  0
    1.3070   -5.2494    0.0000 F   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -2.6012   -3.0004    0.0000 C   0  0
   -3.9014   -3.7484    0.0000 C   0  0
   -5.1993   -2.9963    0.0000 C   0  0
   -5.1969   -1.4963    0.0000 C   0  0
   -3.8967   -0.7484    0.0000 C   0  0
   -3.8943    0.7516    0.0000 F   0  0
   -6.5018   -3.7420    0.0000 C   0  0
   -7.7992   -2.9877    0.0000 C   0  0
   -9.1017   -3.7334    0.0000 C   0  0
  -10.3985   -2.9795    0.0000 O   0  0
   -9.1067   -5.2334    0.0000 O   0  0
   -1.3034   -3.7525    0.0000 F   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4135    4.4923    0.0000 C   0  0
   -1.5318    5.7059    0.0000 C   0  0
   -0.0400    5.5491    0.0000 C   0  0
    0.5701    4.1788    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  4  1  0
 32 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22433

> <plate>
PLATE 006

> <well>
F2

> <supplier_cmpd_name>
AZD9496

> <ctcr_id>
12250

> <supplier_cmpd_id>
T3975

> <smiles>
C[C@@H]1Cc2c([C@H](N1CC(C)(C)F)c1c(cc(cc1F)/C=C/C(=O)O)F)[nH]c1ccccc21

> <pd_targets>
{ESR1,NR3C1,PGR,AR}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone recepto
r subfamily 3 group A member 1","Nuclear hormone receptor subfamily 3 group C member 1","Nuclear hormone receptor subfamily 3 group C member 3","Nuclear hormone receptor subfamily 3 group C member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Metabolism of proteins","RNA Polymerase II Transcription","Post-translational protein modification","Generic Transcription Pathway",SUMOylation,"Transcriptional reg
ulation by RUNX1","FOXO-mediated transcription","SUMO E3 ligases SUMOylate target proteins","Transcriptional regulation by RUNX2","RUNX1 regulates estrogen receptor mediated transcription","FOXO-media
ted transcription of oxidative stress","metabolic and neuronal genes","SUMOylation of intracellular receptors","RUNX2 regulates bone development","RUNX2 regulates osteoblast differentiation"}

> <broad_targets>
{ESR1}

> <broad_moa>
{"estrogen receptor agonist"}

> <synonyms>
{AZD9496,1639042-08-2,1639042082,AZD-9496,UNII-DA9P7LN909,UNIIDA9P7LN909,DA9P7LN909,CHEMBL3623004,"AZD 9496","1639042-08-2 (free base)","1639042082 (free base)","AZD-9496 maleate","AZD9496 maleate",SC
HEMBL16266273,SCHEMBL16266275,AMY16579,EX-A1326,EXA1326,BDBM50125052,MFCD28902195,NSC786959,s8372,ZINC219669733,CCG-269153,CCG269153,DB,T3975}

> <pdid>
PD057092

> <targets>
{ER¦Á,ER¦Á,ER¦Á,Estrogen Receptor/ERR}

> <classes>
{Endocrinology/Hormones,Others}

> <pubchem_cids>
{86287635}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 39  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -1.2991    5.2500    0.0000 F   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -2.9101   -6.2318    0.0000 C   0  0
   -1.4869   -5.7581    0.0000 F   0  0
   -3.2111   -7.7012    0.0000 F   0  0
   -1.7882   -7.2273    0.0000 F   0  0
   -5.4984   -5.5497    0.0000 N   0  0
   -6.2484   -4.2507    0.0000 N   0  0
   -7.7388   -4.0972    0.0000 C   0  0
   -8.6192   -5.3127    0.0000 C   0  0
  -10.1115   -5.1612    0.0000 C   0  0
  -10.9890   -6.3778    0.0000 C   0  0
  -10.3741   -7.7460    0.0000 C   0  0
  -11.2520   -8.9632    0.0000 C   0  0
  -12.1295  -10.1798    0.0000 N   0  0
   -8.8818   -7.8975    0.0000 C   0  0
   -8.0043   -6.6809    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 C   0  0
   -5.5479   -1.6669    0.0000 C   0  0
    3.8976   -0.7553    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
 11 12  1  0
 12 13  2  0
 13  3  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  3  0
 29 32  1  0
 32 33  2  0
 33 26  1  0
 24 34  1  0
 34 17  2  0
 34 35  1  0
  2 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22434

> <plate>
PLATE 006

> <well>
F3

> <supplier_cmpd_name>
BAY-876

> <ctcr_id>
11805

> <supplier_cmpd_id>
T3713

> <smiles>
O=C(c1nc2cc(F)ccc2c(c1)C(=O)Nc1c(C(F)(F)F)nn(Cc2ccc(C#N)cc2)c1C)N

> <pd_targets>
{HRH1,SLC2A3,SLC2A4,HRH2,SLC2A2,SLC2A1}

> <pathway_gtopdb>
{"Membrane receptor",Transporter,"Family A G protein-coupled receptor","Electrochemical transporter","Small molecule receptor (family A GPCR)","SLC superfamily of solute carriers","Monoamine receptor"
,"SLC02 family of hexose and sugar alcohol transporters","Histamine receptor"}

> <pathway_chembl>
{Receptors,Transporters,"G protein-coupled receptors","SLC superfamily of solute carriers","Histamine receptors","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Transport of small molecules",Disease,"Signaling by GPCR","RNA Polymerase II Transcription","SLC-mediated transmembrane transport","Infectious
 disease","Disorders of transmembrane transporters","GPCR ligand binding","Generic Transcription Pathway","Cellular hexose transport","Leishmania infection","SLC transporter disorders","Class A/1 (Rho
dopsin-like receptors)","Transcriptional Regulation by MECP2","Leishmania parasite growth and survival","Defective SLC2A2 causes Fanconi-Bickel syndrome (FBS)","Defective SLC2A1 causes GLUT1 deficienc
y syndrome 1 (GLUT1DS1)","Amine ligand-binding receptors","MECP2 regulates neuronal receptors and channels","Anti-inflammatory response favouring Leishmania parasite infection","Histamine receptors","
ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AY87,BAY-876,BAY876,1799753-84-6,1799753846,"BAY 876",CHEMBL4448899,SCHEMBL16855691,BCP25065,EX-A1302,EXA1302,BDBM50514308,MFCD30377201,NSC793149,s8452,ZINC521836459,CCG-269665,CCG269665,CS-5809,CS58
09,NSC-793149,SB19770,NCGC00488701-01,NCGC0048870101,AS-74997,AS74997,"BAY-876, >=98 (HPLC)","BAY876, >=98 (HPLC)",HY-100017,HY100017,T3713}

> <pdid>
PD061158

> <targets>
{GLUT1,GLUT2,GLUT3,GLUT4}

> <classes>
{Metabolism}

> <pubchem_cids>
{118191391}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 F   0  0
   -1.2993    3.7504    0.0000 F   0  0
   -0.0007    4.5008    0.0000 F   0  0
    2.6003    1.4978    0.0000 C   0  0
    2.6029    2.9978    0.0000 O   0  0
    3.8990    0.7455    0.0000 N   0  0
    5.2003    1.4932    0.0000 C   0  0
    6.4994    0.7433    0.0000 C   0  0
    7.7985    1.4933    0.0000 C   0  0
    7.7985    2.9933    0.0000 C   0  0
    6.4995    3.7433    0.0000 C   0  0
    5.2004    2.9933    0.0000 C   0  0
    6.4995    5.2440    0.0000 C   0  0
    7.7973    5.9962    0.0000 C   0  0
    7.7950    7.4962    0.0000 C   0  0
    6.4948    8.2442    0.0000 C   0  0
    5.1969    7.4921    0.0000 C   0  0
    5.1993    5.9921    0.0000 C   0  0
    9.0920    8.2513    0.0000 C   0  0
    9.0875    9.7521    0.0000 N   0  0
   10.3828   10.5088    0.0000 C   0  0
   10.3752   12.0087    0.0000 C   0  0
    9.0724   12.7522    0.0000 O   0  0
    7.7772   11.9957    0.0000 C   0  0
    7.7847   10.4957    0.0000 C   0  0
    6.4994   -0.7575    0.0000 N   0  0
    5.2016   -1.5096    0.0000 C   0  0
    5.2039   -3.0096    0.0000 C   0  0
    6.5042   -3.7576    0.0000 N   0  0
    7.8020   -3.0055    0.0000 C   0  0
    7.7996   -1.5055    0.0000 C   0  0
    6.5065   -5.2576    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  1  1  0
  3  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
 16 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 34  1  0
 37 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22435

> <plate>
PLATE 006

> <well>
F4

> <supplier_cmpd_name>
OICR-9429

> <ctcr_id>
11547

> <supplier_cmpd_id>
T6916

> <smiles>
c1c(c(cc(=O)[nH]1)C(F)(F)F)C(=O)Nc1c(ccc(c1)c1cc(ccc1)CN1CCOCC1)N1CCN(CC1)C

> <pd_targets>
{WDR5}

> <pathway_gtopdb>
{"Other nuclear protein"}

> <pathway_chembl>
{"Other protein targets","WD repeat-containing proteins"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX1","RUNX1 regulates genes involved in megakaryocyte differentiat
ion and platelet function"}

> <broad_targets>
{WDR5}

> <broad_moa>
{"WDR5/MLL interaction inhibitor"}

> <synonyms>
{ICR942,OICR-9429,OICR9429,1801787-56-3,1801787563,CHEMBL3798846,"OICR 9429",GTPL8231,SCHEMBL20896072,BCP18185,EX-A2417,EXA2417,BDBM50164794,MFCD28411621,NSC786093,NSC788992,s7833,AKOS025147341,ZINC23
1558892,CCG-270032,CCG270032,CS-5776,CS5776,NSC-786093,NSC-788992,SB19642,NCGC00371263-02,NCGC0037126302,T6916}

> <pdid>
PD000011

> <targets>
{WDR5}

> <classes>
{Angiogenesis,Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{91623360}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
    0.0070  -10.5146    0.0000 O   0  0
    1.3036   -9.7603    0.0000 C   0  0
    1.2981   -8.2595    0.0000 C   0  0
   -0.0021   -7.5116    0.0000 C   0  0
   -1.3000   -8.2636    0.0000 F   0  0
   -0.0045   -6.0116    0.0000 C   0  0
    1.2934   -5.2595    0.0000 C   0  0
    2.5937   -6.0074    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    5.1925   -1.5070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    5.1924   -6.0070    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5960   -7.5075    0.0000 C   0  0
    2.6056  -10.5068    0.0000 N   0  0
    2.6110  -12.0077    0.0000 C   0  0
    3.9130  -12.7542    0.0000 C   0  0
    3.9207  -14.2542    0.0000 N   0  0
    5.2235  -14.9976    0.0000 C   0  0
    6.5187  -14.2411    0.0000 C   0  0
    6.5112  -12.7411    0.0000 C   0  0
    5.2084  -11.9977    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  9  1  0
 10 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
 27 28  2  0
 28 20  1  0
  8 29  2  0
 29  3  1  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22436

> <plate>
PLATE 006

> <well>
F5

> <supplier_cmpd_name>
CCG215022

> <ctcr_id>
12541

> <supplier_cmpd_id>
T3498

> <smiles>
O=C(c1c(F)ccc(C2C(=C(C)NC(=O)N2)C(=O)Nc2ccc3[nH]ncc3c2)c1)NCc1ncccc1

> <pd_targets>
{GRK5,ROCK1,GRK1,GRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase GRK family","AGC protein kinase DMPK family","AGC protein kinase GRK subfamily","AGC protein kinase ROCK subfamily","AGC 
protein kinase BARK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","G protein-coupled receptor kinases (GRKs)","DMPK family","GRK4 subfamily","Rho kinase","Opsin/rhodopsin kinases","Beta-adrener
gic receptor kinases (&beta;ARKs)"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by GPCR","Nervous system development","Intracellular signaling by second messengers","GPCR downstream signalling","Axon guidance","DAG and IP3
 signaling","G alpha (q) signalling events","Semaphorin interactions","G alpha (i) signalling events","CaM pathway","Sema4D in semaphorin signaling","Visual phototransduction","Calmodulin induced even
ts","Sema4D induced cell migration and growth-cone collapse","The phototransduction cascade",Inactivation,"recovery and regulation of the phototransduction cascade"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CCG215022,1813527-81-9,1813527819,CCG-215022,CHEMBL3808660,CCG215,SCHEMBL17525423,BCP18562,EX-A1071,EXA1071,BDBM50173310,MFCD30489722,s6621,AKOS032945120,CS-5870,CS5870,AK685751,BS-15646,BS15646,HY-1
8991,HY18991,FC1=C(C=C(C=C1)C1NC(NC(=C1C(=O)NC=1C=C2C=NNC2=CC=1)C)=O)C(NCC1=NC=CC=C1)=O,T3498}

> <pdid>
PD065297

> <targets>
{GRK1,GRK2,GRK5,PKA}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{118888941}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
    1.5022   -7.2213    0.0000 F   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 C   0  0
   -5.5231    4.9024    0.0000 O   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22437

> <plate>
PLATE 006

> <well>
F6

> <supplier_cmpd_name>
SB239063

> <ctcr_id>
4949

> <supplier_cmpd_id>
T6976

> <smiles>
COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCC(O)CC4

> <pd_targets>
{MAPK14,LCK,MAPK11,PRKCA,MAPK9,EGFR,RAF1,CYP2D6,CYP2C9,CSNK1D,MINK1,KDM4E,MAP4K4,PRKD2,CSNK1A1,CYP2C19,CYP1A2,PRKD3,MAP4K5,RORC,FRK}

> <pathway_gtopdb>
{Enzyme,"Epigenetic regulator","Transcription factor",Kinase,"Cytochrome P450",Eraser,"Nuclear receptor","Protein Kinase","Cytochrome P450 family 2","Lysine demethylase","Cytochrome P450 family 1","Nu
clear hormone receptor subfamily 1","CMGC protein kinase group","TK protein kinase group","AGC protein kinase group","TKL protein kinase group","Cytochrome P450 family 2D","Cytochrome P450 family 2C",
"CK1 protein kinase group","STE protein kinase group","Jumonji domain-containing","CAMK protein kinase group","Cytochrome P450 family 1A","Nuclear hormone receptor subfamily 1 group F","CMGC protein k
inase MAPK family","Tyrosine protein kinase Src family","AGC protein kinase PKC family","Tyrosine protein kinase EGFR family","TKL protein kinase RAF family","Cytochrome P450 2D6","Cytochrome P450 2C9
","CK1 protein kinase CK1 family","STE protein kinase STE20 family","CAMK protein kinase PKD family","Cytochrome P450 2C19","Cytochrome P450 1A1","Nuclear hormone receptor subfamily 1 group F member 3
","CMGC protein kinase p38 subfamily","AGC protein kinase PKC alpha subfamily","CMGC protein kinase JNK subfamily","STE protein kinase MSN subfamily","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","Cytochrome P450","Chromatin modifying enzymes","Nuclear hormone receptors","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor ki
nases","AGC: Containing PKA",PKG,"PKC families","CYP2 family: drug metabolising subset","CK1: Casein kinase 1","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","1.14.11.- Histone d
emethylases","CAMK: Calcium/calmodulin-dependent protein kinases","CYP1 family","1F. Retinoic acid-related orphans","Mitogen-activated protein kinases (MAP kinases)","TK: Tyrosine kinase","Protein kin
ase C (PKC) family","TKL: Tyrosine kinase-like","Casein kinase 1 (CK1) family","STE20 family","Protein kinase D (PKD) family","p38 subfamily","Non-receptor tyrosine kinases (nRTKs)","Delta subfamily",
"JNK subfamily","Receptor tyrosine kinases (RTKs)","RAF family","MSN subfamily","KHS subfamily","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Immune System",Disease,"Signal Transduction",Metabolism,"Cell Cycle","Cellular responses to external stimuli","Gene expression (Transcription)","Innate Immune System","Infectious disease","Signaling
 by GPCR","MAPK family signaling cascades","Biological oxidations",Mitotic,"Cellular responses to stress","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second 
messengers","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Toll-like Receptor Cascades","HIV Infection","GPCR downstream signalling","MAPK1/MAPK3 signaling","Phase I
 - Functionalization of compounds","Mitotic G2-G2/M phases","Cellular Senescence","Sphingolipid metabolism","Signaling by WNT in cancer","Generic Transcription Pathway","PIP3 activates AKT signaling",
"Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","G alpha (i) signalling events","G alpha (q) signalling events","RAF/MAP kinase cascade","Cytochrome P450 - arranged by substra
te type","G2/M Transition","Oxidative Stress Induced Senescence","Sphingolipid de novo biosynthesis","Signaling by AMER1 mutants","Transcriptional regulation by RUNX3","PTEN Regulation","MyD88 cascade
 initiated on plasma membrane","The role of Nef in HIV-1 replication and disease pathogenesis","Visual phototransduction","Gastrin-CREB signalling pathway via PKC and MAPK","Negative regulation of MAP
K pathway",Xenobiotics,"Centrosome maturation","Truncations of AMER1 destabilize the destruction complex","RUNX3 Regulates Immune Response and Cell Migration","Regulation of PTEN stability and activit
y","MAP kinase activation","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","The phototransduction cascade","EGFR Transactivation by Gastrin","Negative 
feedback regulation of MAPK pathway","CYP2E1 reactions","Loss of proteins required for interphase microtubule organization from the centrosome","Aromatic amines can be N-hydroxylated or N-dealkylated 
by CYP1A2","MAPK targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation",Inactivation,"recovery and regulation of the phototransduction cascade","Loss of Nlp from mitotic c
entrosomes","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{MAPK11,MAPK14,PTGS2}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{"SB 239063",193551-21-2,193551212,SB239063,SB-239063,UNII-HII3DC8CPI,UNIIHII3DC8CPI,CHEMBL97162,HII3DC8CPI,CHEMBL4166018,CHEBI:90681,MFCD03792786,Kinome_3168,Kinome3168,Kinome-3168,"Kinome 3168",Tocr
is-1962,Tocris1962,cc-465,cc465,MLS006010690,SCHEMBL173595,SCHEMBL173596,CHEMBL256835,SCHEMBL4918359,SCHEMBL13933075,CHEBI:91347,"EMD 559404",1962,559404}

> <pdid>
PD013030

> <targets>
{"p38 MAPK","SB 239063"}

> <classes>
{}

> <pubchem_cids>
{5166}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.0337    2.1646    0.0000 O   0  0
   -5.1046   -0.0020    0.0000 C   0  0
   -5.8529   -1.3030    0.0000 C   0  0
   -7.3529   -1.3050    0.0000 O   0  0
   -5.1011   -2.6020    0.0000 N   0  0
   -5.8494   -3.9030    0.0000 C   0  0
   -5.2289   -5.2546    0.0000 S   0  0
   -6.3440   -6.2579    0.0000 C   0  0
   -7.6428   -5.5074    0.0000 C   0  0
   -7.3303   -4.0403    0.0000 N   0  0
   -5.8564    1.2969    0.0000 C   0  0
   -7.3564    1.2924    0.0000 C   0  0
   -8.1104    2.5892    0.0000 C   0  0
   -7.3644    3.8905    0.0000 C   0  0
   -5.8644    3.8951    0.0000 C   0  0
   -5.1104    2.5983    0.0000 C   0  0
   -4.1104    2.6014    0.0000 O   0  0
   -9.6104    2.5846    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 22 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22438

> <plate>
PLATE 006

> <well>
F7

> <supplier_cmpd_name>
EAI045

> <ctcr_id>
11548

> <supplier_cmpd_id>
T6824

> <smiles>
c1ccc2c(c1)CN(C2=O)C(C(=O)Nc1sccn1)c1cc(ccc1O)F

> <pd_targets>
{EGFR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase EGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type I RTKs: ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events","Gastrin-CREB signalling pathway via PKC and MAPK","EGFR Transactivation by Gastrin"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{EAI045,1942114-09-1,1942114091,EAI-045,CHEMBL4214567,GTPL9222,SCHEMBL18472992,AMY9112,BCP17698,EX-A1735,EXA1735,BDBM50453891,s8242,AKOS030573300,CCG-268438,CCG268438,CS-5835,CS5835,AC-29880,AC29880,A
K607730,AS-55933,AS55933,HY-100213,HY100213,Q27077145,FC=1C=CC(=C(C=1)C(C(=O)NC=1SC=CN=1)N1C(C2=CC=CC=C2C1)=O),T6824}

> <pdid>
PD048224

> <targets>
{EGFR,"EGFR mutants"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{121231412}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 38  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 S   0  0
    1.2948    3.7517    0.0000 O   0  0
    1.2973    2.2519    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1939    3.0097    0.0000 C   0  0
    6.4914    3.7624    0.0000 C   0  0
    6.4883    5.2624    0.0000 C   0  0
    5.1877    6.0097    0.0000 C   0  0
    3.8902    5.2570    0.0000 C   0  0
    7.7858    6.0151    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.0312   -5.2378    0.0000 S   0  0
    5.4984   -5.5497    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.2447   -3.1359    0.0000 N   0  0
    7.7410   -4.0938    0.0000 C   0  0
    8.7075   -5.2343    0.0000 C   0  0
   10.1833   -4.9658    0.0000 C   0  0
   10.6886   -3.5534    0.0000 C   0  0
    9.7181   -2.4097    0.0000 C   0  0
    8.2423   -2.6783    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
  1 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22439

> <plate>
PLATE 006

> <well>
F8

> <supplier_cmpd_name>
ML364

> <ctcr_id>
13534

> <supplier_cmpd_id>
T3555

> <smiles>
c1(c(cc(cc1)C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C)C(=O)Nc1scc(n1)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{ML364,1991986-30-1,1991986301,NCGC00262995-02,NCGC0026299502,CHEMBL3392741,SCHEMBL20782884,BCP20769,EX-A4472,EXA4472,ML-364,s6748,AKOS032944928,ZINC169341604,CS-6197,CS6197,NCGC00262995-01,NCGC002629
9501,AS-55828,AS55828,HY-100900,HY100900,T3555}

> <pdid>
PD057842

> <targets>
{USP2}

> <classes>
{Ubiquitination}

> <pubchem_cids>
{70789348}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.1377    1.5840    0.0000 O   0  0
    4.2567    0.5852    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -6.6428    5.2250    0.0000 N   0  0
   -8.1110    5.5322    0.0000 N   0  0
   -8.8568    4.2308    0.0000 C   0  0
  -10.3464    4.0695    0.0000 C   0  0
  -11.2327    5.2796    0.0000 F   0  0
  -10.9517    2.6970    0.0000 F   0  0
  -11.8376    3.9072    0.0000 F   0  0
   -7.8496    3.1193    0.0000 O   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.6819    1.0557    0.0000 N   0  0
    5.9880    2.5249    0.0000 C   0  0
    7.4124    2.9951    0.0000 C   0  0
    6.2932    3.9936    0.0000 C   0  0
    4.8689    3.5238    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 16  1  0
 15 25  1  0
 25 26  2  0
 26 12  1  0
 11 27  1  0
 27 28  1  0
 28  8  1  0
  2 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22440

> <plate>
PLATE 006

> <well>
F9

> <supplier_cmpd_name>
WNK463

> <ctcr_id>
12649

> <supplier_cmpd_id>
T7017

> <smiles>
O=C(c1cncn1C1CCN(c2ncc(c3nnc(C(F)(F)F)o3)cc2)CC1)NC(C)(C)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WNK463,2012607-27-9,2012607279,WNK-463,SCHEMBL20558708,BCP29014,EX-A2547,EXA2547,s8358,ZINC575623808,CCG-269378,CCG269378,CS-5921,CS5921,AK685668,AS-55874,AS55874,HY-100626,HY100626,J3.591.084K,Q2745
5714,CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cn1)-c1nnc(o1)C(F)(F)F,CC(C)(C)NC(=O)c1cncn1C1CCN(CC1)c1ccc(cn1)c1nnc(o1)C(F)(F)F,"NVP-WNK463; NVP-WNK 463; NVP-WNK-463","NVPWNK463; NVPWNK 463; NVPWNK463",T7
017}

> <pdid>
PD064971

> <targets>
{"Serine/threonin kinase",WNK,"Ser/Thr Protease"}

> <classes>
{Others,Metabolic Enzyme/Protease}

> <pubchem_cids>
{121487936}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 11 11  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    2.5981    1.5000    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0031    0.0000 O   0  0
    3.8976   -0.7553    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  2  8  1  0
  1  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22441

> <plate>
PLATE 006

> <well>
F10

> <supplier_cmpd_name>
Favipiravir

> <ctcr_id>
11260

> <supplier_cmpd_id>
T6833

> <smiles>
c1(c(ncc(n1)F)O)C(=O)N

> <pd_targets>
{GABRA1,REP,PA,PB1,PB2}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Ligand-gated ion channel",Transferase,"GABA-A receptor"}

> <pathway_chembl>
{"Ion channels","Other protein targets","Ligand-gated ion channels","Anti-infective targets","GABA<sub>A</sub> receptors","Viral protein targets","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Neuronal System",Disease,"Transmission across Chemical Synapses","Infectious disease","Neurotransmitter receptors and postsynaptic signal transmission","SARS-CoV Infections","GABA receptor activatio
n","SARS-CoV-2 Infection","SARS-CoV-2 Genome Replication and Transcription","Replication of the SARS-CoV-2 genome"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Favipiravir,259793-96-9,259793969,6-FLUORO-3-HYDROXYPYRAZINE-2-CARBOXAMIDE,6FLUORO3HYDROXYPYRAZINE2CARBOXAMIDE,T-705,T705,"6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide","6fluoro3oxo3,4dihydropyra
zine2carboxamide","Favipiravir (T-705)","Favipiravir (T705)",6-fluoro-3-hydroxy-2-pyrazinecarboxamide,6fluoro3hydroxy2pyrazinecarboxamide,5-fluoro-2-oxo-1H-pyrazine-3-carboxamide,5fluoro2oxo1Hpyrazine
3carboxamide,"T 705",UNII-EW5G,UNIIEW5G,T6833}

> <pdid>
PD021515

> <targets>
{"RNA-dependent RNA polymerase"}

> <classes>
{Others}

> <pubchem_cids>
{492405}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
    4.2537    0.5858    0.0000 S   0  0
    5.6776    1.0576    0.0000 O   0  0
    5.3744   -0.4112    0.0000 O   0  0
    3.1329    1.5839    0.0000 C   0  0
    1.7089    1.1126    0.0000 C   0  0
    0.5887    2.1101    0.0000 C   0  0
    0.8925    3.5791    0.0000 C   0  0
    2.3165    4.0504    0.0000 C   0  0
    3.4367    3.0528    0.0000 C   0  0
   -0.2277    4.5766    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  2  6  1  1
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
  1 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22442

> <plate>
PLATE 006

> <well>
F11

> <supplier_cmpd_name>
Ro 67-7476

> <ctcr_id>
12583

> <supplier_cmpd_id>
T3478

> <smiles>
N1([C@@H](CCC1)c1ccc(cc1)F)S(=O)(=O)c1ccc(cc1)C

> <pd_targets>
{GRM1}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
{GRM1}

> <broad_moa>
{"glutamate receptor positive allosteric modulator"}

> <synonyms>
{"O 67747","Ro 67-7476","Ro 677476",298690-60-5,298690605,"Pyrrolidine, 2-(4-fluorophenyl)-1-((4-methylphenyl)sulfonyl)-, (2S)-","Pyrrolidine, 2(4fluorophenyl)1((4methylphenyl)sulfonyl), (2S)",Ro-67-7
476,Ro677476,(S)-2-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine,(S)2(4fluorophenyl)1(toluene4sulfonyl)pyrrolidine,(2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine,(2S)2(4fluorophe
nyl)1(4methylphenyl)sulfonylpyrrolidine,SCHEMBL3731910,T3478}

> <pdid>
PD038682

> <targets>
{mGluR1,mGluR}

> <classes>
{Neuroscience,GPCR/G Protein,Neuronal Signaling}

> <pubchem_cids>
{32681978}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 48 53  0  0  0  0            999 V2000
    5.6608    1.8315    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    5.1253    4.3743    0.0000 C   0  0
    6.5937    4.6845    0.0000 C   0  0
    7.0620    6.1096    0.0000 C   0  0
    8.5302    6.4167    0.0000 C   0  0
    9.5303    5.2987    0.0000 C   0  0
    9.0621    3.8736    0.0000 C   0  0
    7.5938    3.5665    0.0000 C   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.1651   -1.2500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -2.5970   -1.9949    0.0000 F   0  0
   -0.0128   -6.0039    0.0000 F   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
    5.1072    0.0000    0.0000 C   0  0
    5.9493    1.2353    0.0000 C   0  0
    7.4450    1.1225    0.0000 C   0  0
    8.0952   -0.2293    0.0000 C   0  0
    7.2495   -1.4682    0.0000 C   0  0
    5.7538   -1.3554    0.0000 C   0  0
    9.5915   -0.3453    0.0000 N   0  0
   10.2401   -1.6988    0.0000 C   0  0
    9.3923   -2.9362    0.0000 O   0  0
   11.7364   -1.8148    0.0000 N   0  0
   12.3850   -3.1682    0.0000 O   0  0
   13.8805   -3.2842    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 14  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 28 29  1  0
 24 30  1  0
 18 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 12 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22443

> <plate>
PLATE 006

> <well>
G2

> <supplier_cmpd_name>
Sufugolix

> <ctcr_id>
13443

> <supplier_cmpd_id>
T3538

> <smiles>
CN(Cc1ccccc1)Cc1c(sc2c1c(=O)n(c(=O)n2Cc1c(cccc1F)F)c1ccccc1)c1ccc(cc1)NC(=O)NOC

> <pd_targets>
{GNRHR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Short peptide receptor (family A GPCR)","GnRH receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Gonadotrophin-releasing hormone receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Hormone ligand-binding receptors"}

> <broad_targets>
{}

> <broad_moa>
{"gonadotropin releasing factor hormone receptor antagonist"}

> <synonyms>
{Sufugolix,TAK-013,TAK013,308831-61-0,308831610,UNII-56S17Z6X9M,UNII56S17Z6X9M,CHEMBL22055,56S17Z6X9M,"TAK 013","Sufugolix (INN:BAN)",Sufugolix(TAK-013),Sufugolix(TAK013),SCHEMBL209021,GTPL1185,DTXSID
40184893,ZINC3842924,BDBM50122654,MFCD09837896,AKOS030629545,CS-6434,CS6434,DB06494,AS-35342,AS35342,HY-100209,HY100209,T3538}

> <pdid>
PD051287

> <targets>
{"human LHRH","monkey LHRH"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{3038517}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 S   0  0
   -2.5497    4.4223    0.0000 C   0  0
   -4.0497    4.4250    0.0000 O   0  0
   -1.7974    5.7210    0.0000 N   0  0
   -2.5451    7.0223    0.0000 C   0  0
   -1.7951    8.3214    0.0000 C   0  0
   -2.5451    9.6205    0.0000 C   0  0
   -4.0451    9.6205    0.0000 C   0  0
   -4.7951    8.3215    0.0000 C   0  0
   -4.0452    7.0225    0.0000 C   0  0
   -4.7950   10.9196    0.0000 F   0  0
   -3.8805    1.4410    0.0000 N   0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  1  1  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11  6  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9 16  1  0
 16 17  2  3
 17 18  1  0
 18  8  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 16 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22444

> <plate>
PLATE 006

> <well>
G3

> <supplier_cmpd_name>
FDI-6

> <ctcr_id>
13118

> <supplier_cmpd_id>
T4005

> <smiles>
C1=CSC(=C1)C2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=C(C=C4)F)N

> <pd_targets>
{TP53,RXFP1,MAPT}

> <pathway_gtopdb>
{"Transcription factor","Membrane receptor","Other cytosolic protein","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Relaxin-like peptide receptor (family A GPCR)","Relaxin 
receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Relaxin family peptide receptors"}

> <pathway_reactome>
{"Cell Cycle",Disease,"Neuronal System","Cell Cycle Checkpoints","Infectious disease","Transmission across Chemical Synapses","G1/S DNA Damage Checkpoints","Leishmania infection","Neurotransmitter rec
eptors and postsynaptic signal transmission","p53-Dependent G1/S DNA damage checkpoint","Leishmania parasite growth and survival","Activation of NMDA receptors and postsynaptic events","p53-Dependent 
G1 DNA Damage Response","Anti-inflammatory response favouring Leishmania parasite infection","Post NMDA receptor activation events","Stabilization of p53","ADORA2B mediated anti-inflammatory cytokines
 production","Activation of AMPK downstream of NMDARs","Autodegradation of the E3 ubiquitin ligase COP1"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DI,313380-27-7,313380277,FDI-6,FDI6,"FDI 6","SALOR-INT L224693-1EA","SALORINT L2246931EA",CHEMBL1597711,SCHEMBL19853111,AOB6973,HMS1798G15,KUC110113N,BCP29478,EX-A4646,EXA4646,ZINC8589864,CCG-65272,C
CG65272,MFCD01416826,NCGC00099374,RSC002223,s9689,STK166499,AKOS001641922,"NCGC 00099374",MCULE-575735,MCULE575735,T4005}

> <pdid>
PD016371

> <targets>
{FOXM1}

> <classes>
{Others}

> <pubchem_cids>
{5175738}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.1904   -2.6376    0.0000 C   0  0
   -2.1890   -3.7554    0.0000 C   0  0
   -2.6531   -5.1819    0.0000 C   0  0
   -1.6500   -6.2971    0.0000 C   0  0
   -0.1826   -5.9859    0.0000 C   0  0
    0.2816   -4.5595    0.0000 C   0  0
   -0.7215   -3.4443    0.0000 C   0  0
    0.8206   -7.1011    0.0000 F   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18  4  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22445

> <plate>
PLATE 006

> <well>
G4

> <supplier_cmpd_name>
SU 5205

> <ctcr_id>
12218

> <supplier_cmpd_id>
T3566

> <smiles>
c1ccc2c(c1)/C(=C\c1ccc(cc1)F)/C(=O)N2

> <pd_targets>
{MAOA,KDR}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Enzymes,"Catecholamine turnover",Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) r
eceptor family"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Phase I - Functionalization of compounds","Amine Oxidase reactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Signal Transduction
","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{3-(4-Fluorobenzylidene)-2-indolinone,3(4Fluorobenzylidene)2indolinone,3476-86-6,3476866,Cyto2A8,"3-((4-fluorophenyl)methylidene)-2,3-dihydro-1H-indol-2-one","3((4fluorophenyl)methylidene)2,3dihydro1H
indol2one",CHEMBL510513,SCHEMBL16442342,ZINC12339634,AKOS001294952,CCG-274043,CCG274043,AB00760783-01,AB0076078301,T3566,"SU 5205"}

> <pdid>
PD065044

> <targets>
{VEGFR2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{5713383}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6078   -5.9988    0.0000 C   0  0
    3.9079   -6.7469    0.0000 N   0  0
    0.0086   -6.0029    0.0000 C   0  0
   -1.2892   -6.7552    0.0000 N   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2494    0.0000 F   0  0
   -2.6017    2.9971    0.0000 F   0  0
   -2.6044    4.4969    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  3  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22446

> <plate>
PLATE 006

> <well>
G5

> <supplier_cmpd_name>
FCCP

> <ctcr_id>
11881

> <supplier_cmpd_id>
T6834

> <smiles>
c1cc(ccc1NN=C(C#N)C#N)OC(F)(F)F

> <pd_targets>
{FTL,RORC,TSHR,FFP,CYP3A4,ALDH1A1,MAPT,HSD17B10,ALOX15,KMT2A,MEN1,LEF,TP53,BLM,EPAS1,HIF1A}

> <pathway_gtopdb>
{"Unclassified protein","Transcription factor","Membrane receptor",Enzyme,"Other cytosolic protein","Epigenetic regulator","Nuclear receptor","Family A G protein-coupled receptor",Transferase,"Cytochr
ome P450",Oxidoreductase,Reader,Protease,"Nuclear hormone receptor subfamily 1","Peptide receptor (family A GPCR)","Cytochrome P450 family 3",Bromodomain,"Metallo protease","Cysteine protease","Nuclea
r hormone receptor subfamily 1 group F","Glycohormone receptor","Cytochrome P450 family 3A","Metallo protease MAE clan","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group F member
 3","Cytochrome P450 3A4","Metallo protease M34 family","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Nuclear hormone receptors","G protein-coupled receptors","Cytochrome P450","Eicosanoid turnover","1F. Retinoic acid-related orphans","Glycoprotein hormone receptors","CYP3 family",
Lipoxygenases}

> <pathway_reactome>
{"Vesicle-mediated transport","Gene expression (Transcription)",Disease,Metabolism,"Neuronal System","Cell Cycle","DNA Repair","Membrane Trafficking","RNA Polymerase II Transcription","Infectious dise
ase","Metabolism of lipids","Biological oxidations","Transmission across Chemical Synapses","Metabolism of amino acids and derivatives","Cell Cycle Checkpoints","DNA Double-Strand Break Repair","trans
-Golgi Network Vesicle Budding","Generic Transcription Pathway","Leishmania infection","Biosynthesis of specialized proresolving mediators (SPMs)","Phase I - Functionalization of compounds","Neurotran
smitter receptors and postsynaptic signal transmission","Branched-chain amino acid catabolism","Uptake and actions of bacterial toxins","G1/S DNA Damage Checkpoints","Homology Directed Repair","Golgi 
Associated Vesicle Biogenesis","Transcriptional regulation by RUNX3","Leishmania parasite growth and survival","Biosynthesis of DHA-derived SPMs","Ethanol oxidation","Activation of NMDA receptors and 
postsynaptic events","Biosynthesis of DPA-derived SPMs","Uptake and function of anthrax toxins","p53-Dependent G1/S DNA damage checkpoint","HDR through Homologous Recombination (HRR) or Single Strand 
Annealing (SSA)","RUNX3 Regulates Immune Response and Cell Migration","Anti-inflammatory response favouring Leishmania parasite infection","Biosynthesis of maresins","Post NMDA receptor activation eve
nts","Biosynthesis of DPAn-3 SPMs","p53-Dependent G1 DNA Damage Response","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines production","Biosynthesis of maresi
n-like SPMs","Activation of AMPK downstream of NMDARs","Biosynthesis of DPAn-3-derived protectins and resolvins","Stabilization of p53","Homologous DNA Pairing and Strand Exchange","Autodegradation of
 the E3 ubiquitin ligase COP1","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FCCP,370-86-5,370865,"Carbonyl cyanide p-trifluoromethoxyphenylhydrazone","Carbonyl cyanide ptrifluoromethoxyphenylhydrazone","Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone","Carbonyl cyanide 
4(trifluoromethoxy)phenylhydrazone","Propanedinitrile, ((4-(trifluoromethoxy)phenyl)hydrazono)-","Propanedinitrile, ((4(trifluoromethoxy)phenyl)hydrazono)",CHEBI:75458,2-(2-(4-(Trifluoromethoxy)phenyl
)hydrazono)malononitril,2(2(4(Trifluoromethoxy)phenyl)hydrazono)malononitril,T6834}

> <pdid>
PD018781

> <targets>
{ATPase,Mitochondrial Metabolism}

> <classes>
{Membrane transporter/Ion channel,Metabolic Enzyme/Protease}

> <pubchem_cids>
{3330}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 28  0  0  0  0            999 V2000
   10.3996   -1.4837    0.0000 O   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8029   -2.9887    0.0000 O   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 Br  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
   -1.2946   -3.7547    0.0000 C   0  0
   -2.5943   -3.0056    0.0000 C   0  0
   -3.8928   -3.7565    0.0000 C   0  0
   -3.8918   -5.2565    0.0000 C   0  0
   -5.1904   -6.0073    0.0000 I   0  0
   -2.5923   -6.0056    0.0000 C   0  0
   -1.2937   -5.2548    0.0000 C   0  0
    0.0058   -6.0039    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22447

> <plate>
PLATE 006

> <well>
G6

> <supplier_cmpd_name>
PD318088

> <ctcr_id>
3190

> <supplier_cmpd_id>
T6152

> <smiles>
OCC(O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{PD318088,391210-00-7,391210007,PD-318088,PD0318088,"PD 318088",C16H13BrF3IN2O4,cc-457,cc457,MLS006011053,SCHEMBL2721678,CHEMBL3182051,AOB4984,DTXSID50437004,BCPP000120,HMS3655I05,BCP02260,EX-A2126,EX
A2126,ABP000924,s1568,AKOS027314103,BCP9001066,CCG-270050,CCG270050,CS-0222,CS0222,NCGC0,T6152,S1568}

> <pdid>
PD003682

> <targets>
{MEK}

> <classes>
{MAPK}

> <pubchem_cids>
{10231331}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 43 44  0  0  0  0            999 V2000
    8.8933   -5.6329    0.0000 H   0  3
    6.3933   -5.6329    0.0000 Cl  0  5
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8926   -3.7566    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 N   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -3.8869   -8.2611    0.0000 C   0  0
   -3.8847   -9.7620    0.0000 C   0  0
   -2.5862  -10.5128    0.0000 C   0  0
   -2.5871  -12.0128    0.0000 C   0  0
   -3.8866  -12.7620    0.0000 C   0  0
   -5.1852  -12.0113    0.0000 C   0  0
   -5.1843  -10.5113    0.0000 C   0  0
   -2.5880   -7.5093    0.0000 C   0  0
   -1.2870   -8.2560    0.0000 C   0  0
    0.0102   -7.5028    0.0000 C   0  0
    0.0064   -6.0028    0.0000 C   0  0
   -1.2944   -5.2561    0.0000 C   0  0
   -2.5916   -6.0093    0.0000 C   0  0
   -6.4920   -5.2655    0.0000 C   0  0
   -7.7893   -6.0200    0.0000 C   0  0
   -7.7816   -7.5200    0.0000 C   0  0
   -9.0767   -8.2768    0.0000 C   0  0
  -10.3797   -7.5335    0.0000 C   0  0
  -10.3874   -6.0336    0.0000 C   0  0
   -9.0923   -5.2768    0.0000 C   0  0
   -9.1002   -3.7768    0.0000 Cl  0  0
  -11.6911   -5.2899    0.0000 C   0  0
  -12.9867   -6.0458    0.0000 F   0  0
  -11.6984   -3.7899    0.0000 F   0  0
  -12.9937   -4.5461    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 16 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 11 43  2  0
 43  7  1  0
M  CHG  2   1   1   2  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22448

> <plate>
PLATE 006

> <well>
G7

> <supplier_cmpd_name>
GW3965 HCl

> <ctcr_id>
6987

> <supplier_cmpd_id>
T6310

> <smiles>
[H+].[Cl-].OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1

> <pd_targets>
{NR1H3,NR1H2,REP,MAPT,BLM,NR1I2,RORC,ALDH1A1,RECQL,MAL32,FFP}

> <pathway_gtopdb>
{"Transcription factor",Enzyme,"Other cytosolic protein","Nuclear receptor",Transferase,Oxidoreductase,Protease,"Nuclear hormone receptor subfamily 1","Cysteine protease","Nuclear hormone receptor sub
family 1 group H","Nuclear hormone receptor subfamily 1 group I","Nuclear hormone receptor subfamily 1 group F","Cysteine protease CA clan","Nuclear hormone receptor subfamily 1 group H member 3","Nuc
lear hormone receptor subfamily 1 group I member 2","Nuclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,"Other protein targets","Nuclear hormone receptors","Anti-infective targets","1H. Liver X receptor-like receptors","Viral protein targets","1I. Vitamin D receptor-like receptors","1F. Retin
oic acid-related orphans","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{"Metabolism of proteins",Disease,"Neuronal System","DNA Repair","Gene expression (Transcription)",Metabolism,"Post-translational protein modification","Infectious disease","Transmission across Chemic
al Synapses","DNA Double-Strand Break Repair","RNA Polymerase II Transcription","Biological oxidations",SUMOylation,"SARS-CoV Infections","Neurotransmitter receptors and postsynaptic signal transmissi
on","Homology Directed Repair","Generic Transcription Pathway","Phase I - Functionalization of compounds","SUMO E3 ligases SUMOylate target proteins","SARS-CoV-2 Infection","Activation of NMDA recepto
rs and postsynaptic events","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Transcriptional regulation by RUNX3","Ethanol oxidation","SUMOylation of intracellular recept
ors","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activation events","HDR through Homologous Recombination (HRR)","RUNX3 Regulates Immune Response and Cell Migration","Replica
tion of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs","Homologous DNA Pairing and Strand Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{NR1H2,NR1H3}

> <broad_moa>
{"LXR agonist"}

> <synonyms>
{405911-17-3,405911173,"GW3965 hydrochloride","GW3965 HCl","GW3965 (hydrochloride)","GW 3965 HYDROCHLORIDE","GW-3965 HCl",GW-3965,GW3965,MFCD08276920,"GW3965  HCl","405911-17-3 (HCl)","405911173 (HCl)
",ACMC-20a7cp,ACMC20a7cp,"GW-3965 hydrochloride",MLS006011227,C33H32Cl2F3NO3,SCHEMBL320637,CHEMB,T6310,S2630}

> <pdid>
PD015563

> <targets>
{"Liver X Receptor"}

> <classes>
{Others}

> <pubchem_cids>
{16078973}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 N   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -7.7884    1.5180    0.0000 F   0  0
   -5.2059   -2.9909    0.0000 F   0  0
    3.8963    3.7531    0.0000 N   0  0
    3.8941    5.2539    0.0000 C   0  0
    5.1923    6.0070    0.0000 C   0  0
    5.1902    7.5079    0.0000 C   0  0
    6.4876    8.2605    0.0000 O   0  0
    2.5946    6.0048    0.0000 C   0  0
    2.5941    7.5056    0.0000 C   0  0
    1.2953    8.2560    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 15 21  1  0
  5 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22449

> <plate>
PLATE 006

> <well>
G8

> <supplier_cmpd_name>
Pamapimod

> <ctcr_id>
12375

> <supplier_cmpd_id>
T6927

> <smiles>
Cn1c2nc(ncc2cc(c1=O)Oc1c(cc(cc1)F)F)NC(CCO)CCO

> <pd_targets>
{MAPK10,MAPK14,NLK,CSNK1E,MAPK8,MAPK11,RPS6KA3,MAPK9,RPS6KA4}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","CMGC protein kinase group","CK1 protein kinase group","AGC protein kinase group","CMGC protein kinase MAPK family","CK1 protein kinase CK1 family","AGC protein kinase 
RSK family","CMGC protein kinase JNK subfamily","CMGC protein kinase p38 subfamily","CMGC protein kinase nmo subfamily","AGC protein kinase RSK subfamily","AGC protein kinase MSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Mitogen-activated protein kinases (MAP kinases)","Casei
n kinase 1 (CK1) family","RSK family","JNK subfamily","p38 subfamily","nmo subfamily","RSK subfamily","MSK subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Cell Cycle","Developmental Biology","Innate Immune System","Signaling by WNT",Mitotic,"Nervous system development","Toll-like Receptor Cascades","Beta-catenin i
ndependent WNT signaling","Mitotic G2-G2/M phases","Axon guidance","Toll Like Receptor 5 (TLR5) Cascade","Ca2+ pathway","G2/M Transition","L1CAM interactions","MyD88 cascade initiated on plasma membra
ne","Centrosome maturation","Recycling pathway of L1","MAP kinase activation","Loss of proteins required for interphase microtubule organization from the centrosome","MAPK targets/ Nuclear events medi
ated by MAP kinases","Loss of Nlp from mitotic centrosomes","Activation of the AP-1 family of transcription factors","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pamapimod,449811-01-2,449811012,"RO 4402257",Ro4402257,UNII-8S2C9V11K4,UNII8S2C9V11K4,"Pamapimod (R-1503, Ro4402257)","Pamapimod (R1503, Ro4402257)",CHEMBL1090089,R1503,CHEBI:90685,8S2C9V11K4,Ro-4402
257,"Pamapimod (USAN:INN)",R-1503,PamapimodR-1503,PamapimodR1503,"Pamapimod (INN/USAN)","R 1503",GTPL9915,SCHEMBL3636,T6927}

> <pdid>
PD043657

> <targets>
{"p38 MAPK",p38¦Á,p38¦Â}

> <classes>
{MAPK}

> <pubchem_cids>
{16220188}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
   -9.5055   -3.7709    0.0000 C   0  0
   -8.0474   -3.4190    0.0000 N   0  0
   -7.0123   -4.5057    0.0000 C   0  0
   -5.5533   -4.1536    0.0000 C   0  0
   -4.5172   -5.2383    0.0000 C   0  0
   -3.0598   -4.8833    0.0000 C   0  0
   -2.6408   -3.4482    0.0000 C   0  0
   -3.6746   -2.3590    0.0000 C   0  0
   -5.1320   -2.7140    0.0000 C   0  0
   -1.2135   -2.9844    0.0000 C   0  0
    0.0000   -3.8661    0.0000 N   0  0
    1.2135   -2.9844    0.0000 C   0  0
    2.7062   -3.2328    0.0000 C   0  0
    3.6761   -2.0885    0.0000 C   0  0
    5.1520   -2.3564    0.0000 F   0  0
    3.1701   -0.6764    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    7.6534   -2.3620    0.0000 O   0  0
    8.9527   -1.6124    0.0000 P   0  0
    8.9527   -0.1124    0.0000 O   0  0
    8.9527   -3.1124    0.0000 O   0  0
   10.2520   -2.3620    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 10  2  0
 23 24  1  0
 24 12  1  0
 24 17  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22450

> <plate>
PLATE 006

> <well>
G9

> <supplier_cmpd_name>
Rucaparib Phosphate

> <ctcr_id>
1217

> <supplier_cmpd_id>
T6127

> <smiles>
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34.O[P](O)(O)=O

> <pd_targets>
{DYRK1A,PARP12,PARP1,PARP4,PARP3,PARP14,PRKD2,PARP2,PARP15,PARP10,TNKS2,PIM1,CDK1,TNKS,H6PD}

> <pathway_gtopdb>
{Enzyme,Kinase,Transferase,"Protein Kinase","CMGC protein kinase group","CAMK protein kinase group","CMGC protein kinase DYRK family","CAMK protein kinase PKD family","CAMK protein kinase PIM family",
"CMGC protein kinase CDK family","CMGC protein kinase Dyrk1 subfamily","CMGC protein kinase CDC2 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","Poly ADP-ribose polymerases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CAMK: Calcium/calmodulin-dependent protein kinases","Dual-specificity tyrosine-(Y)-phosph
orylation regulated kinase (DYRK) family","Protein kinase D (PKD) family","PIM family","Cyclin-dependent kinase (CDK) family","Dyrk1 subfamily","CDK1 subfamily"}

> <pathway_reactome>
{"Cell Cycle",Disease,Metabolism,"DNA Repair","Signal Transduction",Mitotic,"Infectious disease","Metabolism of lipids","Base Excision Repair","Intracellular signaling by second messengers","Diseases 
of signal transduction by growth factor receptors and second messengers","Mitotic G1 phase and G1/S transition","Influenza Infection","SARS-CoV Infections","Sphingolipid metabolism","Resolution of Aba
sic Sites (AP sites)","PIP3 activates AKT signaling","FLT3 signaling in disease","Regulation of mitotic cell cycle","G0 and Early G1","Influenza Viral RNA Transcription and Replication","SARS-CoV-1 In
fection","Sphingolipid de novo biosynthesis","Resolution of AP sites via the multiple-nucleotide patch replacement pathway","PTEN Regulation","Signaling by FLT3 ITD and TKD mutants","APC/C-mediated de
gradation of cell cycle proteins","vRNA Synthesis","Translation of structural proteins","POLB-Dependent Long Patch Base Excision Repair","Regulation of PTEN stability and activity","STAT5 activation d
ownstream of FLT3 ITD mutants","Activation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Maturation of nucleoprotein","APC/C:Cdc20 mediated degradation of mitotic proteins","APC:
Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","Cdc20:Phospho-APC/C mediated degradation of Cyclin A"}

> <broad_targets>
{PARP1,PARP2}

> <broad_moa>
{"PARP inhibitor"}

> <synonyms>
{"Rucaparib phosphate",459868-92-9,459868929,AG-014699,AG014699,PF-01367338,PF01367338,"Rucaparib (phosphate)","AG 014699","Rucaparib (AG-014699,PF-01367338)","Rucaparib (AG014699,PF01367338)",AG-1469
9,AG14699,AG-014447,AG014447,UNII-H3M9955244,UNIIH3M9955244,"459868-92-9 (phosphate)","459868929 (phosphate)","Rucaparib phosphate (USAN)",H3M99552,T4463,T6127,756644,S1098,Rucaparib,"Rucaparib Phosph
ate","Rucaparib (AG-014699 , PF-01367338)"}

> <pdid>
PD018527

> <targets>
{PARP}

> <classes>
{}

> <pubchem_cids>
{9931953}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6060   -6.0003    0.0000 C   0  0
    2.6061   -7.5003    0.0000 N   0  0
    1.3071   -8.2503    0.0000 C   0  0
    0.0080   -7.5003    0.0000 N   0  0
    0.0080   -6.0003    0.0000 C   0  0
    1.3071   -9.7503    0.0000 Cl  0  0
   -2.5981    1.5000    0.0000 F   0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  4 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22451

> <plate>
PLATE 006

> <well>
G10

> <supplier_cmpd_name>
ICA069673

> <ctcr_id>
12257

> <supplier_cmpd_id>
T3959

> <smiles>
c1cc(c(cc1C(=O)Nc1cnc(nc1)Cl)F)F

> <pd_targets>
{KCNQ3,KCNQ5,KCNQ2}

> <pathway_gtopdb>
{"Ion channel","Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{KCNQ2,KCNQ3}

> <broad_moa>
{"voltage-gated potassium channel activator"}

> <synonyms>
{582323-16-8,582323168,"ICA 069673",ICA-069673,ICA069673,UNII-NCO5DC74G8,UNIINCO5DC74G8,"N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamide","N(2chloropyrimidin5yl)3,4difluorobenzamide",NCO5DC74G8,CHEMB
L2047521,"N-(2-Chloro-5-pyrimidinyl)-3,4-difluorobenzamide","N(2Chloro5pyrimidinyl)3,4difluorobenzamide","N-(2-chloro-pyrimidin-5-yl)-3,4-difluoro-benzamide",N-,N,T3959}

> <pdid>
PD038694

> <targets>
{"KCNQ2/Q3 potassium channel"}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{10149311}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 21  0  0  0  0            999 V2000
    3.3031   -3.1008    0.0000 F   0  0
    1.8032   -3.1233    0.0000 C   0  0
    1.0340   -4.4110    0.0000 F   0  0
    2.4133   -1.7530    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 O   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.0317   -0.7359    0.0000 S   0  0
   -5.4979   -1.0529    0.0000 C   0  0
   -6.1032   -2.4253    0.0000 O   0  0
   -6.2524    0.2436    0.0000 N   0  0
   -5.2526    1.3618    0.0000 C   0  0
   -5.5608    2.8298    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11  2  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22452

> <plate>
PLATE 006

> <well>
G11

> <supplier_cmpd_name>
AS-604850

> <ctcr_id>
7764

> <supplier_cmpd_id>
T6394

> <smiles>
FC1(F)Oc2ccc(cc2O1)/C=C/3SC(=O)NC3=O

> <pd_targets>
{PIK3CA,NPC1,PIK3CG,RAB9A}

> <pathway_gtopdb>
{Enzyme,Transporter,Transferase,Hydrolase}

> <pathway_chembl>
{Enzymes,Transporters,"Kinases (EC 2.7.x.x)","SLC superfamily of solute carriers","Lipid modifying kinases","SLC65 NPC-type cholesterol transporters",Phosphatidylinositol-4,"5-bisphosphate 3-kinase fa
mily"}

> <pathway_reactome>
{Disease,"Transport of small molecules",Metabolism,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Plasma lipoprotein assembly",remodeling,"an
d clearance","Metabolism of lipids","Signaling by Rho GTPases","Signaling by FGFR in disease","Plasma lipoprotein clearance","Phospholipid metabolism","Rho GTPase cycle","Signaling by FGFR1 in disease
","LDL clearance","PI Metabolism","RHOBTB GTPase Cycle","FGFR1 mutant receptor activation","Synthesis of PIPs at the plasma membrane","RHOBTB3 ATPase cycle","Signaling by cytosolic FGFR1 fusion mutant
s"}

> <broad_targets>
{PIK3CA,PIK3CG}

> <broad_moa>
{"PI3K inhibitor"}

> <synonyms>
{S60485,"S 60485",AS-604850,AS604850,"AS 604850",648449-76-7,648449767,"648449 76 7","PI 3-Kgamma Inhibitor II","PI 3Kgamma Inhibitor II","PI 3 Kgamma Inhibitor II","PI 3-Kg inhibitor II","PI 3Kg inhi
bitor II","PI 3 Kg inhibitor II","PI3Kgamma in","EMD 528108",528108}

> <pdid>
PD005127

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{5287855}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  1  0            999 V2000
   -4.7175   -4.3834    0.0000 C   0  0
   -3.6663   -3.3134    0.0000 C   0  0
   -2.2130   -3.6880    0.0000 C   0  0
   -1.8114   -5.1333    0.0000 O   0  0
   -1.1612   -2.6174    0.0000 O   0  0
    0.2851   -2.9666    0.0000 C   0  0  1  0  0  0
    1.7758   -3.1329    0.0000 C   0  0  1  0  0  0
    2.2703   -4.0021    0.0000 C   0  0
    2.3947   -1.7666    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8971    3.7500    0.0000 F   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 C   0  0
    0.0000    6.0000    0.0000 C   0  0
   -0.0001    7.5000    0.0000 O   0  0
   -1.2991    5.2500    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0  1  0  0  0
   -0.8660    2.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0  1  0  0  0
    0.0000    0.5000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
   -0.8141   -2.0807    0.0000 C   0  0
    0.7499   -4.3804    0.0000 C   0  0
    1.7256   -4.5995    0.0000 O   0  0
   -0.2668   -5.4844    0.0000 C   0  0
    0.1798   -6.9164    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 15  1  0
 21 22  1  6
 21 23  1  0
 23 11  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28  6  1  0
 28 10  1  0
 28 29  1  6
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22453

> <plate>
PLATE 006

> <well>
H2

> <supplier_cmpd_name>
Halobetasol Propionate

> <ctcr_id>
7892

> <supplier_cmpd_id>
T6529

> <smiles>
CCC(=O)O[C@]1([C@@H](C)CC2C3CC(F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)C(O)C[C@]12C)C(=O)CCl

> <pd_targets>
{NR3C1}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group C","Nuclear hormone receptor subfamily 3 group C member 1"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3C. 3-Ketosteroid receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","FOXO-mediated transcription","FOXO-mediated transcription of oxidative stress","metabolic and neur
onal genes"}

> <broad_targets>
{NR3C1,PLA2G1B}

> <broad_moa>
{"glucocorticoid receptor agonist"}

> <synonyms>
{"HALOBETASOL PROPIONATE",CHEMBL4303362,SW219967-1,SW2199671,BRD-K65877271-001-01-8,BRDK65877271001018,S4089,"Halobetasol Propionate"}

> <pdid>
PD012087

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{129009989}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 N   0  0
    5.1894    6.0109    0.0000 C   0  0
    5.1894    7.5110    0.0000 C   0  0
    6.4884    8.2610    0.0000 C   0  0
    7.7875    7.5110    0.0000 C   0  0
    7.7875    6.0110    0.0000 C   0  0
    6.4885    5.2610    0.0000 C   0  0
    6.4886    3.7610    0.0000 F   0  0
    3.8904    8.2610    0.0000 F   0  0
    3.8999    0.7576    0.0000 S   0  0
    5.1965    1.5118    0.0000 O   0  0
    5.2014    0.0120    0.0000 O   0  0
    3.9051   -0.7424    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 15 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22454

> <plate>
PLATE 006

> <well>
H3

> <supplier_cmpd_name>
FPH1

> <ctcr_id>
13303

> <supplier_cmpd_id>
T6506

> <smiles>
Cc1c(cc(cc1)Cl)N(CC(=O)Nc1c(cccc1F)F)S(=O)(=O)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"hepatocyte function enhancer"}

> <synonyms>
{FPH1,708219-39-0,708219390,"FPH1 (BRD-6125)","FPH1 (BRD6125)",C16H15ClF2N2O3S,BRD-6125,BRD6125,CBKinase1_007203,CBKinase1007203,CBKinase1-007203,"CBKinase1 007203",CBKinase1_019603,CBKinase1019603,CB
Kinase1-019603,"CBKinase1 019603",CHEMBL4303583,SCHEMBL16083224,AOB4578,FPH-1(BRD6125),FPH1(BRD6125),SYN5046,HMS3653H05,BCP20671,EX-A2565,EXA2565,ZINC2857102,2145AH,s7451,STL255010,AKOS000376622,CCG-2
6850,CCG26850,T6506}

> <pdid>
PD010309

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2210370}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    2.5944   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    6.4915   -3.7571    0.0000 N   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 O   0  0
    5.1924   -6.0070    0.0000 N   0  0
    5.1925   -1.5063    0.0000 C   0  0
    3.8947   -0.7541    0.0000 C   0  0
    3.8971    0.7459    0.0000 C   0  0
    5.1974    1.4938    0.0000 C   0  0
    6.4952    0.7417    0.0000 C   0  0
    6.4928   -0.7583    0.0000 C   0  0
    5.1998    2.9938    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22455

> <plate>
PLATE 006

> <well>
H4

> <supplier_cmpd_name>
GSK180736A

> <ctcr_id>
11646

> <supplier_cmpd_id>
T3513

> <smiles>
CC1=C(C(NC(=O)N1)c1ccc(cc1)F)C(=O)Nc1cc2c(cc1)[nH]nc2

> <pd_targets>
{GRK2,ROCK1,RPS6KA1,RPS6KB1,GRK5}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase GRK family","AGC protein kinase DMPK family","AGC protein kinase RSK family","AGC protein kinase BARK subfamily","AGC pro
tein kinase ROCK subfamily","AGC protein kinase RSK subfamily","AGC protein kinase p70 subfamily","AGC protein kinase GRK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","G protein-coupled receptor kinases (GRKs)","DMPK family","RSK family","Beta-adrenergic receptor kinases (&beta;ARKs)","Rho kin
ase","RSK subfamily","p70 subfamily","GRK4 subfamily"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Immune System","Intracellular signaling by second messengers","Nervous system development","Innate Immune System","MTOR signalling","Signaling by GPCR",
"DAG and IP3 signaling","Axon guidance","Toll-like Receptor Cascades","mTORC1-mediated signalling","GPCR downstream signalling","CaM pathway","Semaphorin interactions","Toll Like Receptor 5 (TLR5) Cas
cade","G alpha (q) signalling events","Calmodulin induced events","Sema4D in semaphorin signaling","MyD88 cascade initiated on plasma membrane","Sema4D induced cell migration and growth-cone collapse"
,"MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GSK180736A,817194-38-0,817194380,GSK-180736A,CHEMBL384073,SCHEMBL2569804,HMS3303C07,HMS3305J10,BCP25022,EX-A2531,EXA2531,BDBM50173320,NSC756146,s8489,CCG-268228,CCG268228,CS-6388,CS6388,NSC-756146,NC
GC00241970-01,NCGC0024197001,BS-17604,BS17604,HY-18990,HY18990,AK00783572,AB01092186-01,AB0109218601,T3513}

> <pdid>
PD004056

> <targets>
{ROCK,GRK1,GRK2,GRK5,PKA}

> <classes>
{"Cell Cycle/Checkpoint","GPCR/G Protein","Stem Cells"}

> <pubchem_cids>
{11233873}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 27  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -1.2959   -5.2508    0.0000 N   0  0
    0.0049   -5.9994    0.0000 C   0  0
    0.0102   -7.4994    0.0000 C   0  0
    1.3118   -8.2449    0.0000 C   0  0
    2.6082   -7.4904    0.0000 C   0  0
    2.6030   -5.9904    0.0000 C   0  0
    1.3014   -5.2449    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 N   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.3032    3.7490    0.0000 O   0  0
   -1.2947    3.7531    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.8983   -0.7459    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
  8 19  1  0
  7 20  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
 24 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22456

> <plate>
PLATE 006

> <well>
H5

> <supplier_cmpd_name>
AS1842856

> <ctcr_id>
11504

> <supplier_cmpd_id>
T6762

> <smiles>
n1(cc(c(=O)c2c(c(c(cc12)NC1CCCCC1)F)N)C(=O)O)CC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AS1842856,836620-48-5,836620485,"AS 1842856",AS-1842856,"FOXO1 inhibitor",SCHEMBL17387387,CHEBI:145800,BCP17382,EX-A2538,EXA2538,s8222,ZINC68248381,AKOS032945046,CCG-267998,CCG267998,CS-6192,CS6192,A
K685663,BS-17713,BS17713,HY-100596,HY100596,"AS-1842856;AS 1842856","AS1842856;AS 1842856",T6762}

> <pdid>
PD071517

> <targets>
{"Forkhead box protein O1 (FOXO1)"}

> <classes>
{Apoptosis}

> <pubchem_cids>
{72193864}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 44  0  0  0  0            999 V2000
    5.2311   -3.4009    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    3.3372   -5.2929    0.0000 N   0  0
    1.8372   -5.2877    0.0000 C   0  0
    0.9513   -6.4982    0.0000 C   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.1961   -1.5000    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -5.1968    1.5003    0.0000 C   0  0
   -6.4948    0.7483    0.0000 C   0  0
   -7.7950    1.4963    0.0000 C   0  0
   -9.0951    0.7465    0.0000 N   0  0
  -10.3950    1.4967    0.0000 C   0  0
  -10.3948    2.9967    0.0000 O   0  0
  -11.6951    0.7469    0.0000 C   0  0
  -12.9954    1.4948    0.0000 C   0  0
  -14.2932    0.7427    0.0000 C   0  0
  -14.2909   -0.7573    0.0000 C   0  0
  -12.9907   -1.5052    0.0000 C   0  0
  -11.6928   -0.7532    0.0000 C   0  0
  -12.9883   -3.0061    0.0000 C   0  0
  -14.2857   -3.7589    0.0000 F   0  0
  -11.6879   -3.7536    0.0000 F   0  0
  -12.9853   -4.5061    0.0000 F   0  0
   -7.7974    2.9963    0.0000 C   0  0
   -6.4995    3.7483    0.0000 C   0  0
   -5.1993    3.0004    0.0000 C   0  0
   -3.9015    3.7525    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 12  1  0
 19 20  2  0
 20  9  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 23 37  2  0
 37 38  1  0
 38 39  2  0
 39 21  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22457

> <plate>
PLATE 006

> <well>
H6

> <supplier_cmpd_name>
Pluripotin

> <ctcr_id>
8334

> <supplier_cmpd_id>
T6948

> <smiles>
Cn1nc(C)cc1Nc2ncc3CN(C(=O)N(C)c3n2)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C

> <pd_targets>
{TNK2,MAP4K2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","STE protein kinase group","Tyrosine protein kinase Ack family","STE protein kinase STE20 family","STE protein kinase KHS subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","TK: Tyrosine kinase","STE20 family","Non-recept
or tyrosine kinases (nRTKs)","KHS subfamily","Ack family"}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Pluripotin,839707-37-8,839707378,CHEMBL4213673,C27H25F3N8O2,"Pluripotin (SC1)",SC1(Pluripotin),"Stemolecule SC 1",MLS006010719,SCHEMBL3135215,"Pluripotin, >=98 (HPLC)",BCP02463,EX-A1260,EXA1260,BDBM5
0459216,MFCD20527253,NSC763525,s7752,ZINC38141704,AKOS024458159,T6948,4433}

> <pdid>
PD003293

> <targets>
{ERK}

> <classes>
{}

> <pubchem_cids>
{12003241}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0998    3.7409    0.0000 C   0  0
  -10.3985    2.9886    0.0000 N   0  0
  -11.7520    3.6049    0.0000 C   0  0
  -12.7518    2.4866    0.0000 C   0  0
  -11.9973    1.1902    0.0000 C   0  0  1  0  0  0
  -12.5990   -0.1819    0.0000 N   0  0
  -11.7114   -1.3910    0.0000 C   0  0
  -14.0900   -0.3465    0.0000 C   0  0
  -10.5312    1.5072    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2440    0.0000 C   0  0
   -7.7981    5.9948    0.0000 F   0  0
   -5.2003    5.9937    0.0000 F   0  0
   -6.4989    6.7440    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 N   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 N   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -5.1991   -2.9856    0.0000 C   0  0
   -6.5020   -3.7290    0.0000 C   0  0
   -7.7973   -2.9724    0.0000 N   0  0
   -7.7897   -1.4725    0.0000 C   0  0
   -6.4869   -0.7290    0.0000 N   0  0
   -5.1917   -1.4855    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 14  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 27  9  1  0
  5 28  1  0
 28 29  2  0
 29  2  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
 35 42  2  0
 42 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22458

> <plate>
PLATE 006

> <well>
H7

> <supplier_cmpd_name>
Bafetinib

> <ctcr_id>
11505

> <supplier_cmpd_id>
T6311

> <smiles>
Cc1ccc(NC(=O)c2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(c2cncnc2)n1

> <pd_targets>
{LYN,ABL1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Src family","Tyrosine protein kinase Abl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Src family","Abl family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Parasite infection","Anti-inflammatory response favouring Leishmania parasite infection","Leishmania pha
gocytosis","FCGR3A-mediated IL10 synthesis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ABL1,BCR,LYN}

> <broad_moa>
{"Bcr-Abl kinase inhibitor","LYN tyrosine kinase inhibitor"}

> <synonyms>
{CHEMBL536073,SCHEMBL677506,CHEMBL206034,BDBM50208747,ZINC28571624,T6311,Bafetinib}

> <pdid>
PD015660

> <targets>
{Abl,Lyn}

> <classes>
{Angiogenesis,"Cytoskeletal Signaling"}

> <pubchem_cids>
{11215316}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 30  0  0  0  0            999 V2000
    6.4458   -1.8433    0.0000 C   0  0
    7.4106   -2.9853    0.0000 C   0  0
    8.8868   -2.7191    0.0000 N   0  0
    9.3943   -1.3075    0.0000 C   0  0
    8.4256   -0.1623    0.0000 C   0  0
    6.9494   -0.4285    0.0000 C   0  0
    6.9027   -4.3967    0.0000 F   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 N   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.2566    0.5871    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 N   0  0
   -2.7248    1.2135    0.0000 C   0  0
   -3.1882    2.6401    0.0000 O   0  0
   -5.1072    0.0000    0.0000 C   0  0
   -6.3735   -0.6373    0.0000 C   0  0
   -6.2395    0.8567    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22459

> <plate>
PLATE 006

> <well>
H8

> <supplier_cmpd_name>
CFMTI

> <ctcr_id>
12592

> <supplier_cmpd_id>
T3482

> <smiles>
c1(c(nccc1)F)n1nnc(c1C)c1ccc2c(c1)CN(C2=O)C1CC1

> <pd_targets>
{GRM1,GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CFMTI,864864-17-5,864864175,CHEMBL578995,GTPL6341,SCHEMBL1499981,BCP18264,BDBM50301824,ZINC13983188,AKOS028114902,CS-5757,CS5757,HY-100402,HY100402,C-365,C365,L023899,Q27075881,T3482}

> <pdid>
PD050672

> <targets>
{mGluR}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11175501}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    5.1065    0.0000    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    7.1272    2.1369    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    9.0644    3.8692    0.0000 S   0  0
    9.5335    5.2939    0.0000 O   0  0
   10.0641    2.7509    0.0000 O   0  0
   10.5328    4.1755    0.0000 C   0  0
    4.1266    5.4915    0.0000 C   0  0
    2.6581    5.1854    0.0000 F   0  0
    4.5953    6.9164    0.0000 F   0  0
    3.1271    6.6100    0.0000 F   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.1251   -4.3735    0.0000 O   0  0
    5.6608   -1.8315    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  4  1  0
  3 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22460

> <plate>
PLATE 006

> <well>
H9

> <supplier_cmpd_name>
Fevipiprant

> <ctcr_id>
12742

> <supplier_cmpd_id>
T3965

> <smiles>
Cc1c(c2c(n1Cc1c(cc(cc1)S(=O)(=O)C)C(F)(F)F)nccc2)CC(=O)O

> <pd_targets>
{PTGDR2}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Eicosanoid ligand-binding receptors","Prostanoid ligand receptors"}

> <broad_targets>
{}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{Fevipiprant,872365-14-5,872365145,NVP-QAW039,NVPQAW039,QAW039,UNII-2PEX5N7DQ4,UNII2PEX5N7DQ4,2PEX5N7DQ4,"Fevipiprant (INN)","Fevipiprant (USAN:INN)","QAW 039","Fevipiprant (JAN/USAN/INN)",GTPL8995,SC
HEMBL1940595,CHEMBL3137332,QAW-039,HMS3743E19,BCP25015,EX-A2495,EXA2495,BDBM50233520,ZI,T3965}

> <pdid>
PD050538

> <targets>
{CRTh2,Prostaglandin Receptor}

> <classes>
{Endocrinology/Hormones,GPCR/G Protein,Immunology/Inflammation}

> <pubchem_cids>
{23582412}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    2.5840   -8.2829    0.0000 C   0  0
    2.8570   -6.8080    0.0000 N   0  0
    4.2107   -6.1619    0.0000 C   0  0
    4.0146   -4.6747    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.8242   -5.7201    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 S   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    2.5826    7.5048    0.0000 N   0  0
    3.8808    8.2579    0.0000 C   0  0
    5.1811    7.5101    0.0000 S   0  0
    3.8787    9.7587    0.0000 N   0  0
    5.1769   10.5118    0.0000 C   0  0
    6.4772    9.7640    0.0000 O   0  0
    5.1748   12.0126    0.0000 C   0  0
    6.4730   12.7657    0.0000 C   0  0
    6.4731   14.2657    0.0000 C   0  0
    7.7722   15.0157    0.0000 C   0  0
    9.0712   14.2657    0.0000 C   0  0
    9.0712   12.7657    0.0000 C   0  0
    7.7722   12.0157    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 15 29  1  0
 29 30  2  0
 30 12  1  0
 30 31  1  0
 10 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  9  1  0
 35 36  1  0
 36  7  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22461

> <plate>
PLATE 006

> <well>
H10

> <supplier_cmpd_name>
Glesatinib

> <ctcr_id>
5101

> <supplier_cmpd_id>
T6351

> <smiles>
Cn1cnc(c1)c2sc3c(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)ccnc3c2

> <pd_targets>
{MET,KDR,SMO,AURKA}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Frizzled family G protein-coupled receptor","Protein Kinase","Smoothened receptor (frizzled family GPCR)","TK protein kinase group","Other protein kinase group","Ty
rosine protein kinase Met family","Tyrosine protein kinase VEGFR family","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","G protein-coupled receptors","Receptor kinases","Class Frizzled GPCRs","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","Aurora kinase
 (Aur) family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction","Organelle biogenesis and maintenance","Gene expression (Transcription)","Nervous system development","Signaling by Receptor Tyrosine Kinases","Cilium As
sembly","RNA Polymerase II Transcription","Axon guidance","Signaling by VEGF","Cargo trafficking to the periciliary membrane","Generic Transcription Pathway","Semaphorin interactions","VEGFA-VEGFR2 Pa
thway","BBSome-mediated cargo-targeting to cilium","Transcriptional Regulation by TP53","Sema4D in semaphorin signaling","VEGFR2 mediated cell proliferation","Regulation of TP53 Activity","Sema4D medi
ated inhibition of cell attachment and migration","Regulation of TP53 Activity through Phosphorylation"}

> <broad_targets>
{AXL,MET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{GCD26,MGCD-265,MGCD265,875337-44-3,875337443,"MGCD-265 analog","MGCD265 analog",mgcd-265-analog,mgcd265analog,"MGCD 265",UNII-93M6577H9D,UNII93M6577H9D,CHEMBL254760,93M6577H9D,"compound 10a (PMID: 18
434145)",cc-38,cc38,MLS006010962,GTPL9133,SCHEMBL3576588,C26H20FN5O2S2,MGCD-265/MGCD265,MGCD265/MGCD265,BDBM24498,CHEBI:91393,DTXS,T6351,S1361,Glesatinib}

> <pdid>
PD003416

> <targets>
{"c-Met | VEGFR-PDGFR",c-Met,VEGFR,Tie-2}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{24901704}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    7.7402   -4.0939    0.0000 C   0  0
    6.2484   -4.2507    0.0000 C   0  0
    5.4984   -5.5497    0.0000 N   0  0
    4.0312   -5.2378    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.2447   -3.1359    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.8976   -0.7554    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 C   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7912   -3.0067    0.0000 C   0  0
   -9.0907   -3.7559    0.0000 F   0  0
   -7.7908   -1.5067    0.0000 F   0  0
   -9.0900   -2.2562    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22462

> <plate>
PLATE 006

> <well>
H11

> <supplier_cmpd_name>
T56-LIMKi

> <ctcr_id>
11648

> <supplier_cmpd_id>
T3960

> <smiles>
Cc1noc(c1)C(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{LIMK2}

> <broad_moa>
{"LIM kinase inhibitor"}

> <synonyms>
{56LIMK,T56-LIMKi,T56LIMKi,924473-59-6,924473596,"T 5601640",T5601640,T-5601640,CHEMBL4303259,AOB6617,BCP28984,ZINC8312780,T-5601640T56-LIMKi,T5601640T56LIMKi,MFCD08495674,s6498,STL508162,AKOS00356016
4,CS-6384,CS6384,MCULE-9670023444,MCULE9670023444,"T56-LIMKi, >=98 (HPLC)","T56LIMKi, >=98 (HPLC)",NCGC00387256-02,NCGC0038725602,AK688822,BS-17991,BS17991,HY-,HY,T3960}

> <pdid>
PD038499

> <targets>
{LIMK,LIMK2}

> <classes>
{"Cell Cycle/Checkpoint"}

> <pubchem_cids>
{9438169}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 40  0  0  0  0            999 V2000
   -0.7020   -9.7456    0.0000 F   0  0
   -0.1642   -8.3453    0.0000 C   0  0
   -1.1077   -7.1781    0.0000 C   0  0
   -2.0941   -8.3082    0.0000 C   0  0
   -3.5659   -8.0189    0.0000 C   0  0
   -4.0514   -6.5996    0.0000 C   0  0
   -3.0649   -5.4696    0.0000 C   0  0
   -1.5923   -5.7638    0.0000 C   0  0
   -0.6933   -4.5622    0.0000 C   0  0
    0.8066   -4.5832    0.0000 N   0  0
    1.2900   -3.1632    0.0000 N   0  0
    0.0887   -2.2866    0.0000 C   0  0
   -0.4048   -0.8693    0.0000 C   0  0
   -1.4749   -1.8801    0.0000 C   0  0
   -1.6762   -0.4638    0.0000 C   0  0
   -0.7218    0.4315    0.0000 C   0  0
    0.5915   -0.2947    0.0000 C   0  0
    0.7568   -1.7727    0.0000 N   0  0
    2.2295   -2.0573    0.0000 O   0  0
    2.9553   -0.7445    0.0000 C   0  0
    4.4447   -0.5600    0.0000 C   0  0
    5.6452   -1.3899    0.0000 C   0  0
    6.4668   -0.1348    0.0000 C   0  0
    7.4626   -1.2566    0.0000 F   0  0
    6.9309    1.2915    0.0000 F   0  0
    5.2117    0.6867    0.0000 C   0  0
    1.9311    0.3514    0.0000 N   0  0
    0.9255    0.4014    0.0000 C   0  0
    1.2019   -1.0091    0.0000 C   0  0
   -1.2237    1.9404    0.0000 C   0  0
   -1.2187    0.7671    0.0000 C   0  0
   -1.1368   -3.1292    0.0000 N   0  0
   -2.5538   -2.6373    0.0000 C   0  0
    1.3175   -8.1114    0.0000 F   0  0
    0.7794   -9.5114    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 21  1  0
 20 27  2  0
 27 17  1  0
 16 28  1  0
 28 29  1  0
 29 13  1  0
 16 30  1  0
 30 31  1  0
 31 13  1  0
 12 32  1  0
 32  9  1  0
 32 33  1  0
  2 34  1  0
  2 35  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22463

> <plate>
PLATE 007

> <well>
A2

> <supplier_cmpd_name>
MK-4101

> <ctcr_id>
11687

> <supplier_cmpd_id>
T6891

> <smiles>
FC(c1ccccc1c1nnc(C23CCC(c4noc(C5CC(F)(F)C5)n4)(CC2)CC3)n1C)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{K410,MK-4101,MK4101,935273-79-3,935273793,SCHEMBL827179,BCP18385,EX-A1301,EXA1301,s8200,ZINC60325425,AKOS030528613,CCG-269638,CCG269638,CS-5749,CS5749,AC-33069,AC33069,AK550913,BS-17934,BS17934,HY-10
0036,HY100036,T6891}

> <pdid>
PD063622

> <targets>
{Smoothened,Apoptosis,Hedgehog,Smo}

> <classes>
{GPCR/G Protein,Stem Cells,Apoptosis,Stem Cell/Wnt}

> <pubchem_cids>
{16222379}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 32  0  0  0  0            999 V2000
   -6.5334   -1.6407    0.0000 C   0  0
   -5.3236   -0.7540    0.0000 C   0  0
   -5.3236    0.7390    0.0000 C   0  0
   -3.8909    1.2065    0.0000 O   0  0
   -3.0162    0.0000    0.0000 C   0  0
   -2.2621    1.2970    0.0000 C   0  0
   -0.7540    1.2970    0.0000 C   0  0
    0.0000    0.0000    0.0000 N   0  0
   -0.7540   -1.2970    0.0000 C   0  0
   -2.2621   -1.2970    0.0000 C   0  0
    1.5007    0.0000    0.0000 C   0  0
    2.2556   -1.2961    0.0000 N   0  0
    3.7556   -1.2905    0.0000 C   0  0
    4.5104   -2.5868    0.0000 O   0  0
    4.5007    0.0113    0.0000 C   0  0
    6.0007    0.0169    0.0000 C   0  0
    6.7459    1.3187    0.0000 C   0  0
    5.9911    2.6149    0.0000 C   0  0
    4.4911    2.6093    0.0000 C   0  0
    3.7459    1.3075    0.0000 C   0  0
    2.2459    1.3019    0.0000 S   0  0
    3.7385    3.9078    0.0000 N   0  0
    4.4855    5.2086    0.0000 O   0  0
    2.2385    3.9049    0.0000 O   0  0
    8.2467    1.3243    0.0000 C   0  0
    9.0024    0.0285    0.0000 F   0  0
    8.9914    2.6263    0.0000 F   0  0
    9.7467    1.3306    0.0000 F   0  0
   -3.8909   -1.2065    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 11  1  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 17 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  5 29  1  0
 29  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22464

> <plate>
PLATE 007

> <well>
A3

> <supplier_cmpd_name>
BTZ043 Racemate

> <ctcr_id>
2953

> <supplier_cmpd_id>
T6425

> <smiles>
CC1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)N(=O)=O)C(F)(F)F)O1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{DTXSID80678524,HMS3654O19,BCP01786,BCP12744,2288AH,ABP000236,HY-13579A,HY13579A,s1097,AKOS030626977,SCHEMBL1752396,C17H16F3N3O5S,CHEMBL2419018,BTZ043/BTZ-043,BTZ043/BTZ043,"BTZ043 Racemate",957217-65
-1,957217651,BTZ043,BTZ038,"BTZ043 (Racemate)","BTZ043 Racemic","957217-65-1 (racem","957217651 (racem",S1097,"BTZ043 racemate"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{49769085}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  0  0            999 V2000
    5.2013    1.4971    0.0000 F   0  0
    3.9015    0.7483    0.0000 C   0  0
    2.6034    1.5000    0.0000 F   0  0
    3.9032    2.2483    0.0000 F   0  0
    3.8991   -0.7525    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    5.1945   -3.0045    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -4.0312   -5.2379    0.0000 C   0  0
   -5.4984   -5.5497    0.0000 C   0  0
   -6.2484   -4.2507    0.0000 C   0  0
   -5.2447   -3.1360    0.0000 S   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 19 27  2  0
 27 11  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22465

> <plate>
PLATE 007

> <well>
A4

> <supplier_cmpd_name>
NIH-12848

> <ctcr_id>
12155

> <supplier_cmpd_id>
T3556

> <smiles>
FC(F)(F)c1ccccc1c1nc2ccccc2c(NCc2cccs2)n1

> <pd_targets>
{CYP1A2,CYP2D6,CYP3A4,LMNA,TSHR,CYP2C19,PIP4K2C,USP1,WDR48,ALDH1A1,KMT2A,MEN1}

> <pathway_gtopdb>
{Enzyme,"Other nuclear protein","Membrane receptor","Epigenetic regulator","Cytochrome P450","Family A G protein-coupled receptor",Transferase,Protease,Oxidoreductase,Reader,"Cytochrome P450 family 1"
,"Cytochrome P450 family 2","Cytochrome P450 family 3","Peptide receptor (family A GPCR)","Cysteine protease",Bromodomain,"Cytochrome P450 family 1A","Cytochrome P450 family 2D","Cytochrome P450 famil
y 3A","Glycohormone receptor","Cytochrome P450 family 2C","Cysteine protease CA clan","Cytochrome P450 1A1","Cytochrome P450 2D6","Cytochrome P450 3A4","Cytochrome P450 2C19","Cysteine protease C19 fa
mily"}

> <pathway_chembl>
{Enzymes,Receptors,"Cytochrome P450","G protein-coupled receptors","Kinases (EC 2.7.x.x)","CYP1 family","CYP2 family: drug metabolising subset","CYP3 family","Glycoprotein hormone receptors","Lipid mo
difying kinases","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)"}

> <pathway_reactome>
{Metabolism,"Cell Cycle",Disease,"Gene expression (Transcription)","Biological oxidations","Metabolism of lipids",Mitotic,"Infectious disease","RNA Polymerase II Transcription","Phase I - Functionaliz
ation of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","M Phase","Leishmania infection","Generic Transcription Pathway","Cytochrome P450 - arranged by substrate type","Biosynt
hesis of DHA-derived SPMs","Mitotic Metaphase and Anaphase","Leishmania parasite growth and survival","Transcriptional Regulation by TP53","Ethanol oxidation",Xenobiotics,"Biosynthesis of maresins","M
itotic Anaphase","Anti-inflammatory response favouring Leishmania parasite infection","Regulation of TP53 Activity","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","CYP2E1 reactions
","Biosynthesis of maresin-like SPMs","Nuclear Envelope (NE) Reassembly","ADORA2B mediated anti-inflammatory cytokines production","Regulation of TP53 Activity through Acetylation","Initiation of Nucl
ear Envelope (NE) Reformation","PI5P Regulates TP53 Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{IH1284,NIH-12848,NIH12848,959551-10-1,959551101,CHEMBL1529478,N-(Thiophen-2-ylmethyl)-2-(2-(trifluoromethyl)phenyl)quinazolin-4-amine,N(Thiophen2ylmethyl)2(2(trifluoromethyl)phenyl)quinazolin4amine,N
-(thiophen-2-ylmethyl)-2-(2-(trifluoromethyl)phenyl)quinazolin-4-amine,N(thiophen2ylmethyl)2(2(trifluoromethyl)phenyl)quinazolin4amine,NCGC00012848-02,NCGC0001284802,NCGC00012848,BCP20771,EX-A4544,EXA
4544,PCOP-954689,PCOP954689,ZINC42,T3556}

> <pdid>
PD063686

> <targets>
{PI5P4K¦Ã}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{3235425}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 25 26  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.2947   -3.7531    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6060   -6.0003    0.0000 C   0  0
   -2.6060   -7.5003    0.0000 C   0  0
   -1.3070   -8.2503    0.0000 C   0  0
   -0.0080   -7.5003    0.0000 C   0  0
   -0.0079   -6.0003    0.0000 C   0  0
    1.2918   -8.2508    0.0000 C   0  0
    1.2927   -9.7508    0.0000 F   0  0
    2.5906   -7.5004    0.0000 F   0  0
    2.5911   -9.0002    0.0000 F   0  0
   -3.9058   -8.2507    0.0000 C   0  0
   -5.2053   -7.5015    0.0000 F   0  0
   -3.9054   -9.7507    0.0000 F   0  0
   -5.2045   -9.0013    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22466

> <plate>
PLATE 007

> <well>
A5

> <supplier_cmpd_name>
IMD 0354

> <ctcr_id>
1228

> <supplier_cmpd_id>
T6141

> <smiles>
Oc1ccc(Cl)cc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F

> <pd_targets>
{TMPRSS4,RORC,KMT2A,MEN1,FLT3,KDR,IKBKB}

> <pathway_gtopdb>
{Enzyme,"Transcription factor","Epigenetic regulator",Protease,"Nuclear receptor",Reader,Kinase,"Serine protease","Nuclear hormone receptor subfamily 1",Bromodomain,"Protein Kinase","Nuclear hormone r
eceptor subfamily 1 group F","TK protein kinase group","Other protein kinase group","Nuclear hormone receptor subfamily 1 group F member 3","Tyrosine protein kinase PDGFR family","Tyrosine protein kin
ase VEGFR family","Other protein kinase IKK family"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Catalytic receptors","1F. Retinoic acid-related orphans","Receptor kinases","TK: Tyrosine kinase","Other protein kinases","Receptor tyrosine kinases (RTKs)","IK
K family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","Immune System","RNA Polymerase II Transcription","Signaling by Receptor Tyrosine Kinases","Innate Immune System","Generic Transcription Pathwa
y","Signaling by Insulin receptor","Signaling by VEGF","Toll-like Receptor Cascades","Transcriptional regulation by RUNX3","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","Toll Like Recep
tor 4 (TLR4) Cascade","RUNX3 Regulates Immune Response and Cell Migration","IRS-mediated signalling","VEGFR2 mediated cell proliferation","MyD88-independent TLR4 cascade","PI3K Cascade","TRIF(TICAM1)-
mediated TLR4 signaling","IKK complex recruitment mediated by RIP1"}

> <broad_targets>
{IKBKB}

> <broad_moa>
{"IKK inhibitor","NFkB pathway inhibitor"}

> <synonyms>
{IMD-0354,IMD0354,978-62-1,978621,"IMD 0354","IKK-2 Inhibitor V","IKK2 Inhibitor V","N-(3,5-bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide","N(3,5bis(trifluoromethyl)phenyl)5chloro2hydroxyben
zamide",TCMDC-125465,TCMDC125465,UNII-76145IS906,UNII76145IS906,CHEMBL536151,"N-(3,5-Bis-trifluoromethylphenyl)-5-chloro-2-hydroxybenzamide","N(3,5Bistrifluoromethylphenyl)5chloro2hydroxybenzamide",MF
CD00218820,761,T6141,2611,"EMD 401482",S2864,401482}

> <pdid>
PD010541

> <targets>
{IKK,"IKK-2 Inhibitor V"}

> <classes>
{}

> <pubchem_cids>
{5081913}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 O   0  0
   -2.5981    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0  2  0  0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    5.2507    0.0000 C   0  0
   -0.0012    6.0029    0.0000 C   0  0
   -0.0036    7.5029    0.0000 C   0  0
   -1.3038    8.2509    0.0000 C   0  0
   -2.6017    7.4988    0.0000 C   0  0
   -2.5993    5.9988    0.0000 C   0  0
   -1.3062    9.7509    0.0000 F   0  0
    1.2997    5.2547    0.0000 C   0  0
    1.3046    3.7546    0.0000 C   0  0
    2.6060    3.0088    0.0000 C   0  0
    3.9026    3.7629    0.0000 C   0  0
    3.8979    5.2629    0.0000 C   0  0
    2.5964    6.0088    0.0000 N   0  0
    5.1937    6.0201    0.0000 O   0  0
    5.1867    7.5201    0.0000 C   0  0
    2.5981   -1.5000    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
 11 13  1  1
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 24 26  1  0
 26 27  1  0
  1 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22467

> <plate>
PLATE 007

> <well>
A6

> <supplier_cmpd_name>
HSP990

> <ctcr_id>
11649

> <supplier_cmpd_id>
T6118

> <smiles>
c1(nc2c(c(n1)C)C(=O)N[C@H](C2)c1c(cc(cc1)F)c1cccc(n1)OC)N

> <pd_targets>
{HSP90AA1,HSP90AB1,TRAP1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Metabolism,Mitotic,"The citric acid (TCA) cycle and respiratory electron transport","Mitotic G2-G2/M phases","Respiratory electron transport","ATP synthesis by chemiosmotic coupling","an
d heat production by uncoupling proteins.","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitotic c
entrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{NVP-HSP990,NVPHSP990,934343-74-5,934343745,HSP-990,HSP990,"HSP990 (NVP-HSP990)","HSP990 (NVPHSP990)",NVP-HSP990(HSP990),NVPHSP990(HSP990),UNII-E0WBA7B62L,UNIIE0WBA7B62L,E0WBA7B62L,CHEMBL3360305,SCHEM
BL1351184,NVP-HSP-990,"NVP-HSP990,HSP990","NVPHSP990,HSP990",DTXSID50239429,4u93,"HSP990, NVP-HSP990","HSP990, NVPHSP990",AOB87737,EX-A1560,EXA1560,"NVP-HSP990 (HSP990)","NVPHSP990 (HSP990)",2608AH,T6
118}

> <pdid>
PD010624

> <targets>
{HSP90¦Á,HSP90¦Â,Apoptosis,HSP}

> <classes>
{Cytoskeletal Signaling,Metabolism,Apoptosis,Cell Cycle/DNA Damage,Metabolic Enzyme/Protease}

> <pubchem_cids>
{46216556}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 56 59  0  0  1  0            999 V2000
    7.5445   -6.5046    0.0000 N   0  0
    6.7945   -7.8036    0.0000 N   0  0
    5.3273   -7.4917    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  3
    6.5408   -5.3899    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    2.5972    1.5031    0.0000 C   0  0
    2.5951    3.0039    0.0000 O   0  0
    3.8933    3.7570    0.0000 C   0  0
    5.1936    3.0093    0.0000 O   0  0
    3.8912    5.2578    0.0000 C   0  0
    5.1894    6.0109    0.0000 N   0  0
    5.1872    7.5109    0.0000 C   0  0
    3.8976   -0.7553    0.0000 C   0  0
    9.0342   -6.3449    0.0000 C   0  0
    9.6427   -4.9729    0.0000 C   0  0  2  0  0  0
   11.1350   -4.8130    0.0000 C   0  0  1  0  0  0
   12.0188   -6.0249    0.0000 C   0  0
   11.7434   -3.4410    0.0000 C   0  0
   13.2007   -3.1440    0.0000 S   0  0
   13.3523   -1.6517    0.0000 C   0  0
   11.9799   -1.0464    0.0000 C   0  0
   10.9801   -2.1646    0.0000 N   0  0
   11.6627    0.4205    0.0000 C   0  0
   12.6922    1.5046    0.0000 C   0  0
   12.2658    2.9427    0.0000 C   0  0
   10.8071    3.2925    0.0000 C   0  0
    9.7749    2.2042    0.0000 C   0  0
   10.2013    0.7661    0.0000 C   0  0
   10.3805    4.7314    0.0000 C   0  0
    9.9541    6.1695    0.0000 N   0  0
    8.1512   -5.1321    0.0000 O   0  0
    8.7584   -3.7603    0.0000 C   0  0
    7.2669   -3.9198    0.0000 C   0  0
    6.3831   -2.7078    0.0000 C   0  0
    6.9908   -1.3364    0.0000 C   0  0
    8.4823   -1.1770    0.0000 C   0  0
    9.3661   -2.3890    0.0000 C   0  0
    9.0900    0.1944    0.0000 F   0  0
    6.8618   -4.8340    0.0000 F   0  0
   17.1523   -0.1459    0.0000 S   0  0
   15.8530   -0.8955    0.0000 O   0  0
   18.4516   -0.8955    0.0000 O   0  0
   17.1523    1.3541    0.0000 O   0  0
   17.1523   -1.6459    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 11 25  1  0
  1 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
 38 41  1  0
 41 42  3  0
 27 43  1  1
 27 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 48 50  1  0
 45 51  1  0
 52 53  2  0
 52 54  2  0
 52 55  1  0
 52 56  1  0
M  CHG  2   4   1  56  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22468

> <plate>
PLATE 007

> <well>
A7

> <supplier_cmpd_name>
Isavuconazonium sulfate

> <ctcr_id>
11263

> <supplier_cmpd_id>
T3934

> <smiles>
n1(nc[n+](c1)C(C)OC(=O)N(c1c(cccn1)COC(=O)CNC)C)C[C@]([C@@H](C)c1scc(n1)c1ccc(cc1)C#N)(O)c1c(ccc(c1)F)F.S(=O)(=O)(O)[O-]

> <pd_targets>
{CYP51}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 51","Cytochrome P450 family 51A","Cytochrome P450 51A1"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Isavuconazonium sulfate",Cresemba,946075-13-4,946075134,"Isavuconazonium (sulfate)",BAL-8557-002,BAL8557002,"Isavuconazonium sulfate (USAN)",CHEBI:85977,"946075-13-4 (sulfate)","946075134 (sulfate)"
,UNII-31Q44514JV,UNII31Q44514JV,31Q44514JV,CHEMBL3137333,EX-A1786,EXA1786,AK1820,AKOS030527357,A,T3934}

> <pdid>
PD016177

> <targets>
{inhibits the synthesis of ergosterol,lanosterol 15 alpha-demethylase inhibitor,Fungal}

> <classes>
{Others,Anti-infection}

> <pubchem_cids>
{72196309}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1309    6.3335    0.0000 C   0  0
   -3.7380    4.9609    0.0000 C   0  0
   -2.8530    3.7498    0.0000 O   0  0
   -5.2301    4.7995    0.0000 N   0  0
   -6.1216    3.6384    0.0000 C   0  0
   -7.2882    4.5812    0.0000 C   0  0
   -7.8923    3.2083    0.0000 F   0  0
   -8.1672    5.7967    0.0000 F   0  0
   -6.3454    5.7478    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 23  1  0
 18 29  1  0
 29 15  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22469

> <plate>
PLATE 007

> <well>
A8

> <supplier_cmpd_name>
KPT-276

> <ctcr_id>
7364

> <supplier_cmpd_id>
T6074

> <smiles>
FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(\C=C/C(=O)N3CC(F)(F)C3)n2

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{XPO1}

> <broad_moa>
{"exportin antagonist"}

> <synonyms>
{PT27,KPT-276,KPT276,1421919-75-6,1421919756,CHEMBL4303237,SCHEMBL14676979,EX-A872,EXA872,2499AH,MFCD27937049,NSC762445,s7251,ZINC102241163,CCG-268957,CCG268957,NSC-762445,NCGC00386295-01,NCGC00386295
01,AC-32680,AC32680,SW219338-1,SW2193381,J-690169,J690169,S7251}

> <pdid>
PD010382

> <targets>
{CRM1}

> <classes>
{}

> <pubchem_cids>
{71496742}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 47  0  0  1  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8963   -3.7531    0.0000 C   0  0
   -3.8941   -5.2531    0.0000 O   0  0
   -5.1966   -3.0054    0.0000 O   0  0
    1.2997   -3.7504    0.0000 C   0  0
    2.7206   -3.7069    0.0000 C   0  0
    1.9686   -5.0048    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
    2.5987    1.5004    0.0000 N   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    5.1557    4.4845    0.0000 C   0  0
    3.8551    5.2334    0.0000 O   0  0
    3.8524    6.7342    0.0000 C   0  0
    2.5535    7.4846    0.0000 C   0  0
    2.5539    8.9846    0.0000 C   0  0
    3.8531    9.7343    0.0000 C   0  0
    5.1519    8.9840    0.0000 C   0  0
    5.1516    7.4840    0.0000 C   0  0
    3.8534   11.2351    0.0000 N   0  0
    5.0685   12.0927    0.0000 C   0  0
    4.6076   13.5201    0.0000 C   0  0  1  0  0  0
    3.1076   13.5229    0.0000 O   0  0
    2.6415   12.0971    0.0000 C   0  0
    1.2168   11.6277    0.0000 O   0  0
    5.4929   14.7288    0.0000 C   0  0
    6.9842   14.5672    0.0000 O   0  0
    1.2543    6.7350    0.0000 F   0  0
    6.4760    2.2250    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  5  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 15  1  0
  3 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 33  1  0
 37 38  2  0
 35 39  1  1
 39 40  1  0
 28 41  1  0
 22 42  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22470

> <plate>
PLATE 007

> <well>
A9

> <supplier_cmpd_name>
Cadazolid

> <ctcr_id>
12085

> <supplier_cmpd_id>
T4020

> <smiles>
c1c(c(cc2c1n(cc(c2=O)C(=O)O)C1CC1)F)N1CCC(CC1)(COc1c(cc(cc1)N1C[C@@H](OC1=O)CO)F)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Cadazolid,1025097-10-2,1025097102,ACT-179811,ACT179811,UNII-2OEA2UN10Y,UNII2OEA2UN10Y,2OEA2UN10Y,"Cadazolid (USAN:INN)","Cadazolid (USAN/INN)",SCHEMBL541618,"Cadazolid (ACT-179811)","Cadazolid (ACT17
9811)",CHEMBL3707376,GTPL10767,DTXSID10145234,BCP20623,EX-A1438,EXA1438,CS-6972,CS6972,DB11847,SB18979,HY-10043,HY10043,T4020}

> <pdid>
PD058909

> <targets>
{Antibacterial,Antibiotic,Bacterial}

> <classes>
{Microbiology&virology,Anti-infection}

> <pubchem_cids>
{44242317}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -2.0570    7.5366    0.0000 C   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -0.0935    6.1100    0.0000 C   0  0
    1.3310    5.6378    0.0000 C   0  0
    1.7475    4.2023    0.0000 C   0  0
    3.2043    3.8448    0.0000 C   0  0
    4.2423    4.9277    0.0000 C   0  0
    3.8234    6.3681    0.0000 C   0  0
    2.3666    6.7255    0.0000 C   0  0
   -2.9352    8.7505    0.0000 C   0  0
   -2.3228   10.1207    0.0000 N   0  0
   -3.2002   11.3374    0.0000 C   0  0
   -2.5853   12.7056    0.0000 C   0  0
   -1.0930   12.8572    0.0000 N   0  0
   -0.2155   11.6406    0.0000 C   0  0
   -0.8304   10.2724    0.0000 C   0  0
   -0.4779   14.2261    0.0000 C   0  0
   -1.3533   15.4442    0.0000 C   0  0
   -0.7363   16.8114    0.0000 C   0  0
    0.7562   16.9606    0.0000 C   0  0
    1.6318   15.7427    0.0000 C   0  0
    1.0148   14.3754    0.0000 C   0  0
   -1.6123   18.0300    0.0000 C   0  0
   -3.1050   17.8817    0.0000 F   0  0
   -0.9949   19.3970    0.0000 F   0  0
   -2.4873   19.2484    0.0000 F   0  0
   -3.9443    5.6380    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 30 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 11 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22471

> <plate>
PLATE 007

> <well>
A10

> <supplier_cmpd_name>
Sudoterb free base

> <ctcr_id>
12703

> <supplier_cmpd_id>
T3480

> <smiles>
c1cc(ccn1)C(=O)Nn1c(c(cc1c1ccccc1)CN1CCN(CC1)c1cc(ccc1)C(F)(F)F)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SUDOTERB,"Sudoterb free base",676266-31-2,676266312,LL-3858,LL3858,"Sudoterb (free base)",UNII-SK2537665A,UNIISK2537665A,"676266-31-2 (free base)","676266312 (free base)",SK2537665A,"LL 3858 free bas
e;LL 4858 free base;Pyrrole LL 3858 free base",Sudoterb(TM),SCHEMBL4180312,CHEMBL202,T3480}

> <pdid>
PD065313

> <targets>
{ATP}

> <classes>
{"Membrane transporter/Ion channel"}

> <pubchem_cids>
{6479837}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 N   0  0
    1.3070   -5.2502    0.0000 C   0  0
    2.6071   -5.9984    0.0000 C   0  0
    0.0093   -6.0025    0.0000 C   0  0
    2.6016   -2.9971    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.2149    3.8587    0.0000 N   0  0
   -0.7536    5.2860    0.0000 N   0  0
    0.7463    5.2884    0.0000 N   0  0
    1.2121    3.8625    0.0000 C   0  0
    2.6367    3.3928    0.0000 C   0  0
    1.6265    6.5039    0.0000 C   0  0
    1.1199    7.9105    0.0000 C   0  0
    2.0885    9.0558    0.0000 N   0  0
    3.5647    8.7895    0.0000 C   0  0
    4.0722    7.3780    0.0000 C   0  0
    3.1036    6.2327    0.0000 C   0  0
   -0.3564    8.1763    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 21 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22472

> <plate>
PLATE 007

> <well>
A11

> <supplier_cmpd_name>
FTIDC

> <ctcr_id>
12593

> <supplier_cmpd_id>
T3483

> <smiles>
C1CC(=CCN1C(=O)N(C(C)C)C)c1nnn(c1C)c1c(nccc1)F

> <pd_targets>
{GRM1,GRM5}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","Metabotropic glutamate receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Metabotropic glutamate receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR downstream signalling","G alpha (q) signalling events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{FTIDC,873551-53-2,873551532,CHEMBL502882,SCHEMBL658737,GTPL6363,BCP18262,BDBM50273942,ZINC40979996,AKOS025142035,NCGC00387221-01,NCGC0038722101,HY-100405,HY100405,CS-0018798,CS0018798,F-190,F190,Q270
77753,T3483}

> <pdid>
PD049623

> <targets>
{mGluR1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11245287}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 50 55  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 C   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
    1.1384   -2.6339    0.0000 C   0  0
    1.6026   -1.2066    0.0000 C   0  0
    3.0706   -0.8941    0.0000 C   0  0
    3.5348    0.5331    0.0000 C   0  0
    5.0027    0.8456    0.0000 N   0  0
    5.4688    2.2714    0.0000 C   0  0
    6.9365    2.5807    0.0000 C   0  0
    7.9383    1.4643    0.0000 C   0  0
    7.4723    0.0385    0.0000 C   0  0
    6.0046   -0.2708    0.0000 C   0  0
    9.4075    1.7708    0.0000 N   0  0
   10.4083    0.6523    0.0000 C   0  0
    9.9398   -0.7727    0.0000 O   0  0
   11.8775    0.9588    0.0000 C   0  0
   12.8793   -0.1576    0.0000 C   0  0
   14.3471    0.1517    0.0000 C   0  0
   14.8131    1.5775    0.0000 C   0  0
   13.8113    2.6939    0.0000 C   0  0
   12.3436    2.3846    0.0000 C   0  0
   12.4131   -1.5841    0.0000 C   0  0
   10.9458   -1.8959    0.0000 C   0  0
   10.4821   -3.3224    0.0000 C   0  0
   11.4856   -4.4373    0.0000 C   0  0
   12.9529   -4.1256    0.0000 C   0  0
   13.4166   -2.6991    0.0000 C   0  0
   11.0216   -5.8646    0.0000 C   0  0
    9.5546   -6.1772    0.0000 F   0  0
   12.0255   -6.9791    0.0000 F   0  0
   10.5586   -7.2913    0.0000 F   0  0
   -0.7934   -4.3741    0.0000 C   0  0
   -2.2608   -4.6855    0.0000 O   0  0
    0.2101   -5.4901    0.0000 N   0  0
   -0.2537   -6.9174    0.0000 C   0  0
    0.7498   -8.0334    0.0000 C   0  0
    0.2863   -9.4600    0.0000 F   0  0
    2.2172   -7.7220    0.0000 F   0  0
    1.7534   -9.1483    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 28 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
  7 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22473

> <plate>
PLATE 007

> <well>
B2

> <supplier_cmpd_name>
Lomitapide

> <ctcr_id>
11270

> <supplier_cmpd_id>
T6267

> <smiles>
c1cccc2c1C(c1c2cccc1)(CCCCN1CCC(CC1)NC(=O)c1c(cccc1)c1ccc(cc1)C(F)(F)F)C(=O)NCC(F)(F)F

> <pd_targets>
{MTTP,P4HB}

> <pathway_gtopdb>
{"Other cytosolic protein",Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Transport of small molecules","Plasma lipoprotein assembly",remodeling,"and clearance","Chylomicron assembly"}

> <broad_targets>
{MTTP}

> <broad_moa>
{"microsomal trigylceride transfer protein inhibitor"}

> <synonyms>
{Lomitapide,182431-12-5,182431125,"182431 12 5",AEGR-733,AEGR733,"AEGR 733",BMS-201038,BMS201038,"BMS 201038",Lojuxta,Juxtapid,"Lomitapide free base",UNII-82KUB0583F,UNII82KUB0583F,"UNII 82KUB0583F",A
EGR-733(Lomitapide),AEGR733(Lomitapide),"AEGR 733(Lomitapide)",AEGR-733;BMS-201038,AEGR733;BMS201038,"AEGR 733;BMS 201038",CHEMBL354541,CHEBI:72297,82KUB0583F,"182431-12-5 (free base)","182431125 (fre
e base)","182431 12 5 (free base)",T6267}

> <pdid>
PD009190

> <targets>
{MTP}

> <classes>
{Metabolism}

> <pubchem_cids>
{9853053}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.9400   -2.9240    0.0000 C   0  0
    4.3895   -2.5380    0.0000 C   0  0
    4.0035   -1.0885    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.5000    0.0000 Cl  0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5981    3.0000    0.0000 O   0  0
   -5.1984    1.4977    0.0000 C   0  0
   -6.4964    0.7459    0.0000 O   0  0
   -5.2010    2.9977    0.0000 O   0  0
   -2.5981   -3.0008    0.0000 C   0  0
   -3.8983   -3.7488    0.0000 N   0  0
   -3.9007   -5.2488    0.0000 C   0  0
   -2.6028   -6.0009    0.0000 C   0  0
   -1.3026   -5.2529    0.0000 C   0  0
   -1.3002   -3.7529    0.0000 C   0  0
   -0.4334   -3.2543    0.0000 F   0  0
   -2.6052   -7.5009    0.0000 F   0  0
   -5.2009   -5.9968    0.0000 N   0  0
    2.5981    1.5000    0.0000 F   0  0
    5.6873   -3.2901    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 23 27  1  0
 22 28  1  0
  6 29  1  0
  2 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22474

> <plate>
PLATE 007

> <well>
B3

> <supplier_cmpd_name>
Delafloxacin

> <ctcr_id>
11271

> <supplier_cmpd_id>
T4063

> <smiles>
C1C(CN1c1c(cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(c(cc1F)F)N)F)O

> <pd_targets>
{PARC,GYRA,GYRB,PARE}

> <pathway_gtopdb>
{Enzyme,Isomerase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"antiinfective drug"}

> <synonyms>
{Delafloxacin,189279-58-1,189279581,ABT-492,ABT492,Baxdela,WQ-3034,WQ3034,"Abt 492",RX-3341,RX3341,UNII-6315412YVF,UNII6315412YVF,"189279-58-1 (free acid","189279581 (free acid",6315412YVF,"Delafloxac
in (USAN:INN)",Delafloxacinum,Quofenix,"Delafloxacin (USAN)","Abbott 492",DelafloxacinABT-492,DelafloxacinABT492,C18H12ClF3N,T4063}

> <pdid>
PD044134

> <targets>
{Bacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{487101}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    5.1887   -6.0105    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.3229    1.2135    0.0000 C   0  0
   -5.7863    2.6401    0.0000 C   0  0
   -6.2045    0.0000    0.0000 O   0  0
   -5.3229   -1.2135    0.0000 C   0  0
   -5.7862   -2.6402    0.0000 O   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -2.5950    3.0008    0.0000 C   0  0
   -1.2942    3.7494    0.0000 C   0  0
   -1.2911    5.2502    0.0000 C   0  0
    0.0079    6.0003    0.0000 C   0  0
    0.0080    7.5003    0.0000 C   0  0
   -1.2911    8.2503    0.0000 C   0  0
   -2.5901    7.5003    0.0000 C   0  0
   -2.5902    6.0003    0.0000 N   0  0
   -1.2910    9.7511    0.0000 C   0  0
    0.0068   10.5032    0.0000 C   0  0
    0.0045   12.0032    0.0000 C   0  0
   -1.2957   12.7512    0.0000 C   0  0
   -2.5936   11.9991    0.0000 C   0  0
   -3.8938   12.7471    0.0000 F   0  0
   -2.5913   10.4991    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 15 21  1  0
 21 10  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22475

> <plate>
PLATE 007

> <well>
B4

> <supplier_cmpd_name>
Vorapaxar

> <ctcr_id>
3101

> <supplier_cmpd_id>
T7013

> <smiles>
CCOC(=O)NC1CCC2C(C1)CC3C(C(C)OC3=O)C2C=Cc4ccc(cn4)c5cccc(F)c5

> <pd_targets>
{F2R}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Peptide receptor (family A GPCR)","Protease-activated receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Proteinase-activated receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Peptide ligand-binding receptors"}

> <broad_targets>
{F2R}

> <broad_moa>
{"thrombin inhibitor"}

> <synonyms>
{CHEMBL2135971,HMS3740G03,BCP08286,FT-0697018,FT0697018,"SCH 530348;SCH-530348;SCH530348","SCH 530348;SCH530348;SCH530348",S8067,Vorapaxar}

> <pdid>
PD003611

> <targets>
{"Protease-activated Receptor"}

> <classes>
{}

> <pubchem_cids>
{72455102}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 42  0  0  1  0            999 V2000
    0.1183   -2.3928    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  2  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 N   0  0
   -0.4623    2.7009    0.0000 C   0  0
   -1.9623    2.7008    0.0000 C   0  0
   -2.4258    1.2743    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
   -2.8455    3.9111    0.0000 N   0  3
   -4.3370    3.7522    0.0000 O   0  0
   -2.2378    5.2825    0.0000 O   0  5
    2.2267   -0.8531    0.0000 C   0  0
    2.8377    0.5177    0.0000 O   0  0
    4.3302    0.6749    0.0000 C   0  0
    4.9429    2.0441    0.0000 C   0  0
    6.4350    2.1982    0.0000 C   0  0
    7.3144    0.9831    0.0000 C   0  0
    6.7019   -0.3861    0.0000 C   0  0
    5.2098   -0.5402    0.0000 C   0  0
    8.8073    1.1373    0.0000 N   0  0
    9.4221    2.5055    0.0000 C   0  0
   10.9144    2.6573    0.0000 C   0  0
   11.7920    1.4408    0.0000 C   0  0
   11.1772    0.0725    0.0000 C   0  0
    9.6849   -0.0792    0.0000 C   0  0
   13.2854    1.5895    0.0000 O   0  0
   14.1617    0.3711    0.0000 C   0  0
   15.6546    0.5176    0.0000 C   0  0
   16.5279   -0.7020    0.0000 C   0  0
   15.9085   -2.0681    0.0000 C   0  0
   14.4156   -2.2147    0.0000 C   0  0
   13.5423   -0.9951    0.0000 C   0  0
   16.7798   -3.2901    0.0000 O   0  0
   16.1580   -4.6561    0.0000 C   0  0
   17.0288   -5.8774    0.0000 F   0  0
   14.6649   -4.8000    0.0000 F   0  0
   15.5359   -6.0210    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9  2  1  0
  6 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
M  CHG  2  10   1  12  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22476

> <plate>
PLATE 007

> <well>
B5

> <supplier_cmpd_name>
Delamanid

> <ctcr_id>
11274

> <supplier_cmpd_id>
T4202

> <smiles>
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F

> <pd_targets>
{}

> <pathway_gtopdb>
{}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{}

> <broad_moa>
{"bacterial cell wall synthesis inhibitor"}

> <synonyms>
{HY-10846,HY10846,Delamanid,681492-22-8,681492228,OPC-67683,OPC67683,UNII-8OOT6M1PC7,UNII8OOT6M1PC7,"Delamanid (OPC-67683)","Delamanid (OPC67683)",8OOT6M1PC7,MMV688262,"Deltyba (TN)","OPC 67683","Dela
manid (JAN/USAN)","OPC-67683; Delamanid","OPC67683; Delamanid",SCHEMBL57791,"Delamanid (USAN:INN:JAN)",CHEMBL218650,DTXSID60218326,CH,T4202}

> <pdid>
PD061426

> <targets>
{Antifection}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{6480466}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    2.1113    7.7145    0.0000 O   0  0
    3.5780    8.0287    0.0000 C   0  0
    4.0388    9.4562    0.0000 O   0  0
    4.5847    6.9156    0.0000 C   0  0
    6.0519    7.2277    0.0000 C   0  0
    7.0558    6.1132    0.0000 C   0  0
    6.5925    4.6865    0.0000 C   0  0
    5.1253    4.3743    0.0000 C   0  0
    4.6588    2.9478    0.0000 N   0  0
    3.1904    2.6376    0.0000 N   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1065    0.0000    0.0000 O   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
   -2.5998    3.0012    0.0000 N   0  0
   -3.8995    3.7516    0.0000 C   0  0
   -3.9005    5.2525    0.0000 C   0  0
   -5.1984    6.0044    0.0000 C   0  0
   -5.1963    7.5044    0.0000 C   0  0
   -3.8963    8.2525    0.0000 C   0  0
   -3.8942    9.7525    0.0000 F   0  0
   -2.5983    7.5007    0.0000 C   0  0
   -2.6004    6.0007    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.1214    5.4890    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 24  1  0
 18 31  1  0
 31 32  2  0
 32 15  1  0
  8 33  2  0
 33  4  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22477

> <plate>
PLATE 007

> <well>
B6

> <supplier_cmpd_name>
SPI 112

> <ctcr_id>
12828

> <supplier_cmpd_id>
T4340

> <smiles>
O=C(O)c1cccc(N/N=C/2\C(=O)Nc3c2cc(S(=O)(=O)NCc2ccc(F)cc2)cc3)c1

> <pd_targets>
{PTPN11,PTPN6,PTPN1}

> <pathway_gtopdb>
{Enzyme,Phosphatase,"Protein Phosphatase","Tyrosine protein phosphatase"}

> <pathway_chembl>
{Enzymes,Phosphatases,"Protein tyrosine phosphatases non-receptor type (PTPN)"}

> <pathway_reactome>
{"Immune System","Gene expression (Transcription)","Innate Immune System","Cytokine Signaling in Immune system","RNA Polymerase II Transcription","Toll-like Receptor Cascades","Interferon Signaling","
Generic Transcription Pathway","Toll Like Receptor 4 (TLR4) Cascade","Interferon alpha/beta signaling","Transcriptional Regulation by MECP2","MyD88-independent TLR4 cascade","Regulation of IFNA signal
ing","MECP2 regulates neuronal receptors and channels","TRIF(TICAM1)-mediated TLR4 signaling","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{SPI-112,SPI112,1051387-90-6,1051387906,"SPI 112",CHEMBL502013,"Oxindole scaffold, 10m",SCHEMBL565841,BDBM24548,BCP32787,"SPI-112; SPI 112","SPI112; SPI 112",BDBM50202437,HY-101964,HY101964,CS-0022245
,CS0022245,T4340}

> <pdid>
PD086864

> <targets>
{SHP-2}

> <classes>
{Others}

> <pubchem_cids>
{135924028}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  1  0            999 V2000
    4.2566    0.5871    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 O   0  0
    4.2010   -3.2956    0.0000 C   0  0  1  0  0  0
    4.8111   -4.6641    0.0000 C   0  0
    6.3028   -4.8211    0.0000 O   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -6.4995    3.7442    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  2  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 13  1  0
 12 20  1  0
 20 21  1  0
 20 22  2  0
 22  9  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22478

> <plate>
PLATE 007

> <well>
B7

> <supplier_cmpd_name>
Delpazolid

> <ctcr_id>
12097

> <supplier_cmpd_id>
T4165

> <smiles>
O=C1O[C@@H](CO)CN1c1ccc(N2C=NN(C)CC2)c(F)c1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{antibacterial}

> <synonyms>
{Delpazolid,LCB01-0371,LCB010371,1219707-39-7,1219707397,UNII-43EP6XV33E,UNII43EP6XV33E,LCB-01-0371,LCB-010371,43EP6XV33E,"Delpazolid (LCB01-0371)","Delpazolid (LCB010371)",CHEMBL1673408,SCHEMBL119692
10,GTPL10999,BCP25650,EX-A1715,EXA1715,ACN-053047,ACN053047,DB13077,SB18949,"LCB-01,0371","LCB01,0371",HY-100180,HY100180,CS-0018175,CS0018175,Q27258646,T4165}

> <pdid>
PD058263

> <targets>
{Antibacterial}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{44205191}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    5.1278   -8.9351    0.0000 C   0  0
    4.3823   -7.6335    0.0000 C   0  0
    4.9972   -6.2653    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.8911   -7.4715    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    5.1932   -3.0130    0.0000 F   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0080    7.5002    0.0000 C   0  0
    1.3768    7.4363    0.0000 C   0  0
    0.6243    8.7339    0.0000 C   0  0
   -1.3084    8.2479    0.0000 N   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 13  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 25  1  0
 25 28  1  0
 16 29  1  0
 29 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22479

> <plate>
PLATE 007

> <well>
B8

> <supplier_cmpd_name>
Anlotinib Dihydrochloride

> <ctcr_id>
11533

> <supplier_cmpd_id>
T4094

> <smiles>
Cc1cc2c([nH]1)ccc(c2F)Oc1c2cc(c(cc2ncc1)OCC1(CC1)N)OC

> <pd_targets>
{FLT4,FLT1,FGFR1,KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase FGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type V RTKs: FGF
 (fibroblast growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by VEGF","Signaling by FGFR in dis
ease","VEGF ligand-receptor interactions","Signaling by FGFR1 in disease","VEGFA-VEGFR2 Pathway","VEGF binds to VEGFR leading to receptor dimerization","FGFR1 mutant receptor activation","VEGFR2 media
ted cell proliferation","Signaling by activated point mutants of FGFR1"}

> <broad_targets>
{KDR,PDGFRB}

> <broad_moa>
{"PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{4678B,Q27279141,Anlotinib,1058156-90-3,1058156903,"Anlotinib free base",AL3818,UNII-GKF8S4C432,UNIIGKF8S4C432,GKF8S4C432,"1058156-90-3 (free base)","1058156903 (free base)",AL-3818,catequentinib,GTPL
9601,SCHEMBL2063386,CHEMBL4303201,BCP24991,EX-A2427,EXA2427,ZINC117924202,"AL 3818",CS-5396,CS5396,DB11885,SB197,T4094,T3441,"Anlotinib Dihydrochloride"}

> <pdid>
PD056639

> <targets>
{VEGFR2,EGFR}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{25017411}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 S   0  0
    1.3070   -5.2502    0.0000 N   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5128   -8.2353    0.0000 F   0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22480

> <plate>
PLATE 007

> <well>
B9

> <supplier_cmpd_name>
U 19963

> <ctcr_id>
13693

> <supplier_cmpd_id>
T4177

> <smiles>
c1cc(ccc1NC(=S)Nc1ccc(cc1)F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"1,3-bis(4-fluorophenyl)thiourea","1,3bis(4fluorophenyl)thiourea","N,N'-Bis(4-fluorophenyl)thiourea","N,N'Bis(4fluorophenyl)thiourea",404-52-4,404524,"U 19963",bis((4-fluorophenyl)amino)methane-1-thi
one,bis((4fluorophenyl)amino)methane1thione,"Di-4-fluorophenyl thiourea","Di4fluorophenyl thiourea",U19963,"4,4'-Difluorothiocarbanilide","4,4'Difluorothiocarbanilide","Carbanilide,4'-difluorothio-","
Carbanilide,4'difluorothio","WLN: FR DMYUS&MR D",T4178,T4177,"NSC 80538"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{2826649}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 32  0  0  0  0            999 V2000
    3.8976   -0.7553    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1887   -6.0105    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -6.4939    0.7411    0.0000 N   0  0
   -6.4894   -0.7597    0.0000 C   0  0
   -7.7846   -1.5163    0.0000 C   0  0
   -7.7770   -3.0163    0.0000 C   0  0
   -6.4742   -3.7597    0.0000 C   0  0
   -6.4636   -5.2605    0.0000 O   0  0
   -5.1590   -6.0025    0.0000 C   0  0
   -5.1483   -7.5025    0.0000 F   0  0
   -3.8651   -5.2437    0.0000 F   0  0
   -3.8548   -6.7435    0.0000 F   0  0
   -5.1790   -3.0032    0.0000 C   0  0
   -5.1866   -1.5032    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20 26  1  0
 26 27  2  0
 27 17  1  0
 15 28  2  0
 28 11  1  0
 10 29  1  0
 29 30  2  0
 30  7  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22481

> <plate>
PLATE 007

> <well>
B10

> <supplier_cmpd_name>
Multi-kinase inhibitor I

> <ctcr_id>
13207

> <supplier_cmpd_id>
T4191

> <smiles>
O=C(NCCO)c1ccc(c2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2)cc1

> <pd_targets>
{ABL1,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase Abl family","Atypical protein kinase BCR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Abl family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Parasite infection","Leishmania phagocytosis","FCGR3A-mediated phagocytosis"}

> <broad_targets>
{ABL1,BCR}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{"ULTIKINASE INHIBITOR",778274-97-8,778274978,MDK74978,"Multi-kinase inhibitor 1","Multikinase inhibitor 1","MDK74978Multi-kinase inhibitor","MDK74978Multikinase inhibitor",BCP32781,MFCD29035151,AKOS0
27255003,ZINC201735714,DS-001836,DS001836,HY-103032,HY103032,CS-0023358,CS0023358,"MDK-74978; MDK 74978; Multi-kinase inhibitor I","MDK74978; MDK 74978; Multikinase inhibitor I",T4191,"Multi-kinase in
hibitor I"}

> <pdid>
PD086816

> <targets>
{Multi-kinase}

> <classes>
{Others}

> <pubchem_cids>
{59983028}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 S   0  0
    1.3070   -5.2502    0.0000 N   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5024   -5.2353    0.0000 Cl  0  0
    3.9199   -9.7443    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 13 18  1  0
  3 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22482

> <plate>
PLATE 007

> <well>
B11

> <supplier_cmpd_name>
Fluonilid

> <ctcr_id>
13342

> <supplier_cmpd_id>
T4175

> <smiles>
c1cc(ccc1NC(=S)Nc1cc(cc(c1)Cl)Cl)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Loflucarban,790-69-2,790692,Fluonilid,Fluonilide,UNII-6QO0F8648P,UNII6QO0F8648P,"1-(3,5-dichlorophenyl)-3-(4-fluorophenyl)thiourea","1(3,5dichlorophenyl)3(4fluorophenyl)thiourea","3,5-Dichloro-4'-flu
orothiocarbanilide","3,5Dichloro4'fluorothiocarbanilide","N-(3,5-dichlorophenyl)-N'-(4-fluorophenyl)thiourea","N(3,5dichlorophenyl)N'(4fluorophenyl)thiourea","Fluoro-4-dichloro-3',5'-thiocarbanilide",
"Fluoro4dichloro3',5'thiocarbanilide",T4175}

> <pdid>
PD073168

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3033993}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 43 43  0  0  1  0            999 V2000
    5.1937   -3.0092    0.0000 O   0  0
    5.1972   -1.5092    0.0000 C   0  0
    6.4990   -0.7623    0.0000 N   0  0
    7.7972   -1.5154    0.0000 C   0  0  1  0  0  0
    7.7936   -3.0154    0.0000 C   0  0
    9.0990   -0.7685    0.0000 C   0  0
   10.3972   -1.5216    0.0000 N   0  0
   11.6989   -0.7747    0.0000 C   0  0
   12.9971   -1.5277    0.0000 C   0  0
   14.2982   -0.7812    0.0000 N   0  0
    9.1025    0.7315    0.0000 O   0  0
    3.8990   -0.7562    0.0000 C   0  0  1  0  0  0
    3.8995    0.7447    0.0000 N   0  0
    2.6005    1.4963    0.0000 C   0  0
    2.6009    2.9971    0.0000 C   0  0
    1.3019    3.7488    0.0000 C   0  0
    1.3023    5.2496    0.0000 C   0  0
    0.0033    6.0012    0.0000 N   0  0
    0.0038    7.5012    0.0000 O   0  0
    2.1687    5.7491    0.0000 O   0  0
    3.8996    3.7494    0.0000 C   0  0
    3.8984    5.2502    0.0000 C   0  0
    5.1964    6.0021    0.0000 C   0  0
    3.0318    5.7493    0.0000 C   0  0
    1.7341    0.9969    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2823   -4.5094    0.0000 F   0  0
   11.5815   -3.7598    0.0000 C   0  0
   11.5815   -2.2598    0.0000 F   0  0
   12.8815   -4.5098    0.0000 C   0  0
   12.8815   -6.0098    0.0000 O   0  0
   14.1808   -3.7602    0.0000 O   0  0
   10.2826   -3.0096    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  2  0
  2 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 14 25  2  0
 12 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34 29  1  0
 34 35  1  0
 35 36  2  3
 36 27  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22483

> <plate>
PLATE 007

> <well>
C2

> <supplier_cmpd_name>
TAPI-1 trifluoroacetate (171235-71-5(free base))

> <ctcr_id>
13399

> <supplier_cmpd_id>
T4122

> <smiles>
O=C(N[C@@H](C)C(NCCN)=O)[C@@H](NC(C(CC(NO)=O)CC(C)C)=O)CC1=CC2=CC=CC=C2C=C1.FC(F)(C(O)=O)F

> <pd_targets>
{ADAM17}

> <pathway_gtopdb>
{Enzyme,Protease,"Metallo protease","Metallo protease MAM clan","Metallo protease M12B subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","MA: Metallo (M) Peptidases","M12: Astacin/Adamalysin"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Leishmania parasite growth and survival","Anti-inflammatory response favouring Leishmania parasite infection","CD163 mediating an anti-inflammator
y response"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{T4122,"TAPI-1 trifluoroacetate (171235-71-5(free base))"}

> <pdid>
PD010317

> <targets>
{ADAM17/TACE}

> <classes>
{Immunology/Inflammation}

> <pubchem_cids>
{137963718}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 30  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    2.5844   -7.5034    0.0000 N   0  0
    2.5895   -6.0034    0.0000 C   0  0
    1.2805   -8.2466    0.0000 C   0  0
   -0.0156   -7.4899    0.0000 C   0  0
   -1.3199   -8.2308    0.0000 C   0  0
   -2.6137   -7.4719    0.0000 C   0  0
   -2.6033   -5.9719    0.0000 C   0  0
   -1.2991   -5.2309    0.0000 C   0  0
   -0.0053   -5.9899    0.0000 C   0  0
   -3.8978   -5.2125    0.0000 C   0  0
   -5.2025   -5.9527    0.0000 F   0  0
   -3.8870   -3.7126    0.0000 F   0  0
   -5.1913   -4.4529    0.0000 F   0  0
    7.6943   -3.3789    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9  4  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22484

> <plate>
PLATE 007

> <well>
C3

> <supplier_cmpd_name>
T.cruzi Inhibitor (1350920-22-7(free base))

> <ctcr_id>
12082

> <supplier_cmpd_id>
T4248

> <smiles>
CN(CC1=CC=CC=C1)C(=O)C2CCCN(C2)CC3=CC=C(C=C3)C(F)(F)F.Cl

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"C1088 HC","VC-1088 HCl","VC1088 HCl","1350920-22-7 (free base)","1350920227 (free base)","MDK1088T.cruzi Inhibitor",T4248,"T.cruzi Inhibitor (1350920-22-7(free base))"}

> <pdid>
PD087510

> <targets>
{"Trypanosoma cruzi"}

> <classes>
{Microbiology&Virology}

> <pubchem_cids>
{131709262}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 F   0  0
   -2.5983   -3.0004    0.0000 F   0  0
   -3.8975   -2.2510    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2121    3.8625    0.0000 N   0  0
    0.7463    5.2884    0.0000 C   0  0
   -0.7537    5.2860    0.0000 N   0  0
   -1.6387    6.4949    0.0000 C   0  0
   -3.1309    6.3335    0.0000 C   0  0
   -3.7380    4.9609    0.0000 C   0  0
   -2.8530    3.7498    0.0000 O   0  0
   -5.2301    4.7995    0.0000 N   0  0
   -5.8373    3.4270    0.0000 N   0  0
   -7.3294    3.2656    0.0000 C   0  0
   -7.9382    1.8947    0.0000 C   0  0
   -9.4299    1.7364    0.0000 N   0  0
  -10.3127    2.9490    0.0000 C   0  0
   -9.7040    4.3199    0.0000 C   0  0
   -8.2124    4.4782    0.0000 N   0  0
   -1.2149    3.8587    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 18 31  1  0
 31 15  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22485

> <plate>
PLATE 007

> <well>
C4

> <supplier_cmpd_name>
Selinexor

> <ctcr_id>
7874

> <supplier_cmpd_id>
T6106

> <smiles>
FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(\C=C/C(=O)NNc3cnccn3)n2

> <pd_targets>
{XPO1}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{"Other protein targets","Nuclear export proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"M Phase","Mitotic Metaphase and Anaphase","Mitotic Anaphase","Separation of Sister Chromatids"}

> <broad_targets>
{XPO1}

> <broad_moa>
{"exportin antagonist"}

> <synonyms>
{Selinexor,KPT-330,KPT330,1393477-72-9,1393477729,Xpovio,"Selinexor HCl",UNII-31TZ62FO8F,UNII31TZ62FO8F,"Selinexor free base","KPT 330",31TZ62FO8F,"1393477-72-9 (free base)","1393477729 (free base)","
Selinexor (KPT-330)","Selinexor (KPT330)","Selinexor (USAN:INN)",KPT330;Selinexor,"Xpovio (TN)",Tube706,KPT-330(Selinexor),KPT330(Selinexor),S,T1844,T6106,S7252}

> <pdid>
PD010381

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{71481097}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5617   -2.9798    0.0000 O   0  0
    1.2626   -2.2300    0.0000 C   0  0
   -0.0361   -2.9805    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.7988    1.4819    0.0000 Cl  0  0
   -5.2007    1.4909    0.0000 C   0  0
   -5.2060    2.9909    0.0000 F   0  0
    2.5629    0.0216    0.0000 C   0  0
    3.8632   -0.7278    0.0000 C   0  0
    5.1516    0.0428    0.0000 C   0  0
    6.4623   -0.6867    0.0000 C   0  0
    6.4859   -2.1865    0.0000 C   0  0
    5.1988   -2.9568    0.0000 C   0  0
    5.2193   -4.4575    0.0000 N   0  0
    3.9304   -5.2265    0.0000 C   0  0
    3.8107   -6.7089    0.0000 S   0  0
    2.3474   -7.0387    0.0000 C   0  0
    1.5816   -5.7490    0.0000 C   0  0
    2.5715   -4.6220    0.0000 N   0  0
    3.8881   -2.2274    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 26  2  0
 24 31  2  0
 31 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22486

> <plate>
PLATE 007

> <well>
C5

> <supplier_cmpd_name>
MK-5108

> <ctcr_id>
1373

> <supplier_cmpd_id>
T6068

> <smiles>
OC(=O)C1(CCC(CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3

> <pd_targets>
{AURKA,AURKC,AURKB,INCENP}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","Other protein kinase group","Other protein kinase AUR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","Other protein kinases","Aurora kinase (Aur) family"}

> <pathway_reactome>
{"Gene expression (Transcription)","Cell Cycle","RNA Polymerase II Transcription",Mitotic,"Generic Transcription Pathway","M Phase","Transcriptional Regulation by TP53","Mitotic Metaphase and Anaphase
","Regulation of TP53 Activity","Mitotic Anaphase","Regulation of TP53 Activity through Phosphorylation","Separation of Sister Chromatids"}

> <broad_targets>
{AURKA,AURKB,AURKC}

> <broad_moa>
{"Aurora kinase inhibitor"}

> <synonyms>
{"K5108 (VX689",MK-5108,MK5108,1010085-13-8,1010085138,VX-689,VX689,"MK 5108","MK-5108 (VX-689)","MK5108 (VX689)",UNII-H8J407531S,UNIIH8J407531S,CHEMBL3600873,H8J407531S,"VX 689",MK-5198,MK5198,C22H21
ClFN3O3S,cc-619,cc619,MLS006011047,GTPL8061,SCHEMBL1501371,SCHEMBL1501374,CHEMBL3182444,EX-A093,EXA093,CHEBI:125340,T6068,S2770}

> <pdid>
PD003211

> <targets>
{"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{24748204}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0031   -3.0008    0.0000 C   0  0
   -1.2946   -3.7531    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
    5.2111   -5.9837    0.0000 N   0  0
    6.5072   -5.2269    0.0000 C   0  0
    7.8629   -5.8385    0.0000 C   0  0
    8.8588   -4.7169    0.0000 N   0  0
    8.0998   -3.4231    0.0000 C   0  0
    6.6348   -3.7451    0.0000 O   0  0
    8.7007   -2.0479    0.0000 C   0  0
   10.1699   -1.7708    0.0000 C   0  0
   10.6653   -0.3550    0.0000 C   0  0
    9.6869    0.7820    0.0000 C   0  0
    8.2130    0.5031    0.0000 C   0  0
    7.7176   -0.9127    0.0000 C   0  0
    6.2442   -1.1938    0.0000 Cl  0  0
   11.1479   -2.9081    0.0000 F   0  0
    8.1763   -7.3036    0.0000 C   0  0
    9.6032   -7.7661    0.0000 O   0  0
    7.0626   -8.3083    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 26 27  1  0
 22 28  1  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22487

> <plate>
PLATE 007

> <well>
C6

> <supplier_cmpd_name>
SAR-20347

> <ctcr_id>
11552

> <supplier_cmpd_id>
T4210

> <smiles>
C1COCCN1C(=O)c1ccc(cc1)Nc1c(nc(o1)c1c(cccc1Cl)F)C(=O)N

> <pd_targets>
{JAK2,JAK1,JAK3,TYK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase JakA family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Non-receptor tyrosine kinases (nRTKs)","Janus kinase (JakA) family"}

> <pathway_reactome>
{"Cell Cycle","Immune System",Mitotic,"Cytokine Signaling in Immune system","Mitotic G1 phase and G1/S transition","Interferon Signaling","Signaling by Interleukins","G1 Phase","Antiviral mechanism by
 IFN-stimulated genes","Interleukin-2 family signaling","Interferon alpha/beta signaling","Cyclin D associated events in G1","ISG15 antiviral mechanism","Interleukin-15 signaling","Regulation of IFNA 
signaling"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AR2034,SAR-20347,SAR20347,1450881-55-6,1450881556,CHEMBL4476770,GTPL9803,SCHEMBL15224662,AMY16796,BCP19857,EX-A1368,EXA1368,BDBM50507817,NSC798517,ZB1527,CS-7983,CS7983,NSC-798517,SB17052,"SAR20347;S
AR 20347",BS-15430,BS15430,HY-100895,HY100895,T4210}

> <pdid>
PD076501

> <targets>
{JAK1,JAK2,JAK3,TYK2}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors",Chromatin/Epigenetic,"JAK/STAT signaling","Stem Cells"}

> <pubchem_cids>
{71727668}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 39 43  0  0  0  0            999 V2000
    1.2738   -8.2484    0.0000 C   0  0
    2.5765   -7.5048    0.0000 C   0  0
    2.5847   -6.0040    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 C   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 O   0  0
    5.1973    2.9959    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2959    5.2508    0.0000 O   0  0
   -0.0049    5.9994    0.0000 C   0  0
   -0.0080    7.5002    0.0000 C   0  0
   -1.3088    8.2488    0.0000 C   0  0
   -1.3119    9.7496    0.0000 N   0  0
   -2.5255   10.6094    0.0000 C   0  0
   -2.0620   12.0360    0.0000 C   0  0
   -0.5620   12.0360    0.0000 C   0  0
   -0.0984   10.6094    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4767   -2.2262    0.0000 F   0  0
   -5.1569   -4.5041    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
    3.8716   -8.2615    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 14 24  2  0
 24 25  1  0
 25  9  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 28  1  0
 27 36  2  0
 36  8  1  0
  6 37  1  0
 37 38  1  0
 38  3  1  0
  2 39  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22488

> <plate>
PLATE 007

> <well>
C7

> <supplier_cmpd_name>
UNC-0642

> <ctcr_id>
12553

> <supplier_cmpd_id>
T4166

> <smiles>
CC(N1CCC(Nc2c3cc(OC)c(OCCCN4CCCC4)cc3nc(N3CCC(F)(F)CC3)n2)CC1)C

> <pd_targets>
{HRH3,EHMT2,ADRA1D,EHMT1}

> <pathway_gtopdb>
{"Membrane receptor","Epigenetic regulator","Family A G protein-coupled receptor",Writer,"Small molecule receptor (family A GPCR)","Protein methyltransferase","Monoamine receptor","Histamine receptor"
,"Adrenergic receptor"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Chromatin modifying enzymes","Histamine receptors","2.1.1.43 Histone methyltransferases (HMTs)",Adrenoceptors}

> <pathway_reactome>
{"Signal Transduction","Gene expression (Transcription)","Signaling by GPCR","RNA Polymerase II Transcription","GPCR ligand binding","Generic Transcription Pathway","Class A/1 (Rhodopsin-like receptor
s)","Transcriptional Regulation by TP53","Amine ligand-binding receptors","Regulation of TP53 Activity","Histamine receptors","Regulation of TP53 Activity through Methylation",Adrenoceptors}

> <broad_targets>
{EHMT1,EHMT2}

> <broad_moa>
{"histone lysine methyltransferase inhibitor"}

> <synonyms>
{UNC0642,1481677-78-4,1481677784,"UNC 0642",UNC-0642,CHEMBL2441082,Barrett,GTPL7017,SCHEMBL17372593,AOB2595,BCP08266,EX-A2241,EXA2241,BDBM50442103,s7230,ZINC96285772,AKOS024458509,CCG-269984,CCG269984
,CS-5269,CS5269,SB19046,NCGC00189140-01,NCGC0018914001,NCGC00189140-02,NCGC0018914002,AC-33189,AC33189,AK547424,AS-16721,AS16721,T4166}

> <pdid>
PD000018

> <targets>
{G9a/GLP}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{53315878}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 31  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 N   0  0
   -1.2991    3.7500    0.0000 C   0  0
    1.2990    3.7500    0.0000 C   0  0
    1.2990    5.2500    0.0000 O   0  0
    2.5981    3.0000    0.0000 C   0  0
    3.8994    3.7478    0.0000 C   0  0
    3.9020    5.2478    0.0000 O   0  0
    5.1980    2.9955    0.0000 N   0  0
    5.1954    1.4955    0.0000 C   0  0
    6.4993    3.7433    0.0000 C   0  0
    7.7984    2.9933    0.0000 C   0  0
    9.0975    3.7433    0.0000 C   0  0
    9.0975    5.2433    0.0000 C   0  0
    7.7985    5.9933    0.0000 C   0  0
    6.4994    5.2433    0.0000 C   0  0
   10.3973    5.9937    0.0000 C   0  0
   11.6968    5.2445    0.0000 F   0  0
   10.3968    7.4937    0.0000 F   0  0
   11.6960    6.7443    0.0000 F   0  0
    2.5981    1.5000    0.0000 C   0  0
    3.8971    0.7500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 13 28  2  0
 28  4  1  0
 28 29  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22489

> <plate>
PLATE 007

> <well>
C8

> <supplier_cmpd_name>
Tasquinimod

> <ctcr_id>
11654

> <supplier_cmpd_id>
T6695

> <smiles>
COc1c2c(ccc1)n(C)c(=O)c(C(=O)N(C)c1ccc(cc1)C(F)(F)F)c2O

> <pd_targets>
{HDAC4}

> <pathway_gtopdb>
{"Epigenetic regulator",Eraser,"Histone deacetylase","HDAC class IIa"}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","3.5.1.- Histone deacetylases (HDACs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional regulation by RUNX2","RUNX2 regulates bone development","RUNX2 regulates chondrocy
te maturation"}

> <broad_targets>
{HDAC4}

> <broad_moa>
{"angiogenesis inhibitor","S100A9 inhibitor"}

> <synonyms>
{Tasquinimod,254964-60-8,254964608,ABR-215050,ABR215050,UNII-756U07KN1R,UNII756U07KN1R,756U07KN1R,"Tasquinimod (INN)",TASQ,Tasquinimod(ABR-215050),Tasquinimod(ABR215050),GTPL8098,SCHEMBL4476895,CHEMBL
2107784,DTXSID90180183,ZINC602397,AOB87360,BCP10352,2746AH,MFCD18251454,s7617,AM84841,CCG-268712,CCG268712,CS-08,CS08,T6695}

> <pdid>
PD016202

> <targets>
{HDAC4,HDAC}

> <classes>
{Chromatin/Epigenetic,DNA Damage/DNA Repair,NF-¦ªb,Cell Cycle/DNA Damage,Epigenetics}

> <pubchem_cids>
{54682876}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 F   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.3786   -3.8595    0.0000 S   0  0
   -1.8371   -5.2877    0.0000 C   0  0
   -0.9513   -6.4982    0.0000 O   0  0
   -3.3371   -5.2929    0.0000 N   0  0
   -3.8056   -3.8680    0.0000 C   0  0
   -5.2311   -3.4009    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 11  1  0
 16 17  2  0
  9 18  2  0
 18  5  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22490

> <plate>
PLATE 007

> <well>
C9

> <supplier_cmpd_name>
SMI-4a

> <ctcr_id>
7363

> <supplier_cmpd_id>
T4215

> <smiles>
FC(F)(F)c1cccc(/C=C/2SC(=O)NC2=O)c1

> <pd_targets>
{PIM1,PIM2,TTR,CISD1}

> <pathway_gtopdb>
{Enzyme,"Secreted protein","Unclassified protein",Kinase,"Protein Kinase","CAMK protein kinase group","CAMK protein kinase PIM family"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Kinases (EC 2.7.x.x)",Transthyretin,"CAMK: Calcium/calmodulin-dependent protein kinases","PIM family"}

> <pathway_reactome>
{Disease,"Signal Transduction","Diseases of signal transduction by growth factor receptors and second messengers","Signaling by GPCR","FLT3 signaling in disease","GPCR downstream signalling","Signalin
g by FLT3 ITD and TKD mutants","G alpha (i) signalling events","STAT5 activation downstream of FLT3 ITD mutants","Visual phototransduction","The canonical retinoid cycle in rods (twilight vision)"}

> <broad_targets>
{PIM1}

> <broad_moa>
{"Pim kinase inhibitor"}

> <synonyms>
{"CS PIM1 4",438190-29-5,438190295,SMI-4a,SMI4a,"SMI 4a","TCS PIM-1 4a","TCS PIM1 4a",(Z)-SMI-4a,(Z)SMI4a,"(Z)-5-(3-(trifluoromethyl)benzylidene)thiazolidine-2,4-dione","(Z)5(3(trifluoromethyl)benzyli
dene)thiazolidine2,4dione","(5Z)-5-(3-(trifluoromethyl)benzylidene)-1,3-thiazolidine-2,4-dione","(5Z)5(3(trifluoromethyl)benzylidene)1,3thiazolidine2,4dione",CHEMBL183906,(5Z)-5-((3-(TRIFLUOROMETHYL)P
HENYL)METHY,(5Z)5((3(TRIFLUOROMETHYL)PHENYL)METHY,SY-SMI-4a,"EMD 526523",nan,S8005,526523}

> <pdid>
PD010270

> <targets>
{PIM,Pim}

> <classes>
{}

> <pubchem_cids>
{1361334}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    8.3381   -0.8432    0.0000 F   0  0
    6.8516   -1.0438    0.0000 C   0  0
    5.9346    0.1432    0.0000 C   0  0
    4.4481   -0.0574    0.0000 C   0  0
    3.8813   -1.4408    0.0000 C   0  0
    4.7956   -2.6321    0.0000 C   0  0
    6.2821   -2.4315    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 N   0  0
   -0.6913   -4.0797    0.0000 S   0  0
   -0.2276   -5.5062    0.0000 O   0  0
    0.7759   -4.3916    0.0000 O   0  0
   -2.1595   -3.7683    0.0000 C   0  0
   -3.1627   -4.8835    0.0000 C   0  0
   -4.6300   -4.5722    0.0000 C   0  0
   -5.0942   -3.1458    0.0000 C   0  0
   -4.0910   -2.0307    0.0000 C   0  0
   -2.6236   -2.3419    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 19  1  0
 19 20  2  0
 20  8  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22491

> <plate>
PLATE 007

> <well>
C10

> <supplier_cmpd_name>
CAY10602

> <ctcr_id>
11655

> <supplier_cmpd_id>
T4062

> <smiles>
Fc1ccc(cc1)n1c2nc3ccccc3nc2c(c1N)S(=O)(=O)c1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CAY10602,374922-43-7,374922437,"1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo(2,3-b)quinoxalin-2-amine","1(4fluorophenyl)3(phenylsulfonyl)1Hpyrrolo(2,3b)quinoxalin2amine",CHEMBL3941013,"3-(benzene
sulfonyl)-1-(4-fluorophenyl)pyrrolo(3,2-b)quinoxalin-2-amine","3(benzenesulfonyl)1(4fluorophenyl)pyrrolo(3,2b)quinoxalin2amine",C22H15FN4O2S,1-(4-Fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo,1(4Fluorop
henyl)3(phenylsulfonyl)1Hpyrrolo,T4062}

> <pdid>
PD019642

> <targets>
{SIRT1}

> <classes>
{Chromatin/Epigenetic,"DNA Damage/DNA Repair"}

> <pubchem_cids>
{1915791}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    5.2029   -2.9932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 Cl  0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8525   -1.3573    0.0000 N   0  0
    8.8523   -0.2391    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    6.6317    0.7404    0.0000 S   0  0
    8.6996    2.4295    0.0000 C   0  0
   10.1906    2.5941    0.0000 O   0  0
    7.8115    3.6393    0.0000 N   0  0
    8.4143    5.0137    0.0000 C   0  0
    7.5284    6.2242    0.0000 C   0  0
    8.1337    7.5967    0.0000 C   0  0
    9.6249    7.7587    0.0000 C   0  0
   10.2302    9.1312    0.0000 Cl  0  0
   10.5109    6.5483    0.0000 C   0  0
    9.9056    5.1759    0.0000 N   0  0
    7.2473    8.8078    0.0000 C   0  0
    5.7559    8.6467    0.0000 F   0  0
    7.8530   10.1800    0.0000 F   0  0
    6.3619   10.0186    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22492

> <plate>
PLATE 007

> <well>
C11

> <supplier_cmpd_name>
MLN2480

> <ctcr_id>
2185

> <supplier_cmpd_id>
T6895

> <smiles>
CC(NC(=O)c1ncnc(N)c1Cl)c2ncc(s2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F

> <pd_targets>
{BRAF,ARAF,RAF1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"RAF inhibitor"}

> <synonyms>
{SCHEMBL4204782,AK316256,AS-75178,AS75178,"AS 75178",S7121,MLN2480}

> <pdid>
PD003661

> <targets>
{Raf}

> <classes>
{}

> <pubchem_cids>
{57569468}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  1  0            999 V2000
    2.5434   -9.7160    0.0000 O   0  0
    1.9983   -8.3186    0.0000 C   0  0
    2.9357   -7.1465    0.0000 C   0  0  1  0  0  0
    4.4186   -7.3727    0.0000 O   0  0
    2.3903   -5.7483    0.0000 C   0  0
    3.3277   -4.5763    0.0000 O   0  0
    2.7822   -3.1780    0.0000 C   0  0
    3.7175   -2.0053    0.0000 C   0  0
    3.1695   -0.6090    0.0000 C   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.9879    2.6747    0.0000 N   0  0
   -6.4214    2.2303    0.0000 C   0  0
   -6.7502    0.7667    0.0000 C   0  0
   -8.1821    0.3196    0.0000 C   0  0
   -9.2852    1.3360    0.0000 C   0  0
  -10.7170    0.8889    0.0000 F   0  0
   -8.9564    2.7996    0.0000 C   0  0
   -7.5246    3.2467    0.0000 C   0  0
   -7.1959    4.7102    0.0000 F   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.4008   -2.9088    0.0000 O   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.2990   -2.9545    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
 23 24  1  0
 15 25  2  0
 25 26  1  0
 26 27  2  0
 27 13  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 10  1  0
 30 31  2  0
 31  7  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22493

> <plate>
PLATE 007

> <well>
D2

> <supplier_cmpd_name>
Skepinone-L

> <ctcr_id>
7402

> <supplier_cmpd_id>
T6130

> <smiles>
OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1

> <pd_targets>
{MAPK14,MAPK11,HSPB1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase MAPK family","CMGC protein kinase p38 subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Mitogen-activated protein kinases (MAP kinases)","p38 subfamily"}

> <pathway_reactome>
{"Immune System","Signal Transduction","Innate Immune System","Signaling by Nuclear Receptors","Toll-like Receptor Cascades","ESR-mediated signaling","Toll Like Receptor 5 (TLR5) Cascade","Extra-nucle
ar estrogen signaling","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear events mediated by MAP kinases","Activation of the AP-1 family of transcription facto
rs"}

> <broad_targets>
{MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{Skepinone-L,SkepinoneL,1221485-83-1,1221485831,"Skepinone L",CHEMBL2152944,3que,3FF,SCHEMBL2686103,C24H21F2NO4,AOB4016,DTXSID30669907,BCP04105,EX-A2161,EXA2161,BDBM50392175,s7214,ZINC82165247,CCG-268
943,CCG268943,CS-0941,CS0941,HY-15300,HY15300,SW219942-1,SW2199421,X5940,W-5951,W5951,Q27453778,S7214}

> <pdid>
PD003305

> <targets>
{"p38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{45279963}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 40  0  0  0  0            999 V2000
    6.4451   -1.8434    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
    0.0134   -5.9950    0.0000 F   0  0
   -2.5826   -7.5048    0.0000 N   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -5.1811   -7.5101    0.0000 O   0  0
   -3.8787   -9.7587    0.0000 C   0  0
   -3.2421  -10.9902    0.0000 C   0  0
   -2.4942   -9.6900    0.0000 C   0  0
   -5.1775  -10.5116    0.0000 C   0  0
   -6.4776   -9.7634    0.0000 O   0  0
   -5.1759  -12.0124    0.0000 N   0  0
   -6.4743  -12.7650    0.0000 C   0  0
   -6.4749  -14.2651    0.0000 C   0  0
   -7.7742  -15.0147    0.0000 C   0  0
   -9.0730  -14.2643    0.0000 C   0  0
   -9.0725  -12.7643    0.0000 C   0  0
   -7.7732  -12.0147    0.0000 C   0  0
   -5.1932   -3.0131    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 24  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 15 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22494

> <plate>
PLATE 007

> <well>
D3

> <supplier_cmpd_name>
c-Kit-IN-1

> <ctcr_id>
12584

> <supplier_cmpd_id>
T4332

> <smiles>
Cn1cc(cn1)c1nccc(c1)Oc1c(cc(c(c1)F)NC(=O)C1(CC1)C(=O)Nc1ccccc1)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KIT,PDGFRA}

> <broad_moa>
{"KIT inhibitor","PDGFR tyrosine kinase receptor inhibitor"}

> <synonyms>
{KITIN,1225278-16-9,1225278169,c-Kit-IN-1,cKitIN1,SCHEMBL2450218,CHEMBL4303619,BCP05207,EX-A2047,EXA2047,"DCC 2618;DCC2618",s8721,ZINC68206341,BCP9000592,CCG-269606,CCG269606,CS-1408,CS1408,NCGC003789
74-02,NCGC0037897402,AC-30304,AC30304,AK547117,AS-55990,AS55990,HY-15240,HY15240,W-5946,W5946,Q27076996,T4332}

> <pdid>
PD012615

> <targets>
{c-Kit,c-Met,c-Met/HGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46208890}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 38  0  0  0  0            999 V2000
    2.5569  -12.0048    0.0000 C   0  0
    2.5644  -10.5048    0.0000 N   0  0
    3.8672   -9.7614    0.0000 C   0  0
    3.8748   -8.2614    0.0000 C   0  0
    2.5795   -7.5047    0.0000 N   0  0
    1.2767   -8.2483    0.0000 C   0  0
    1.2692   -9.7483    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.8805    1.4410    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -6.4994   -0.7589    0.0000 C   0  0
   -7.7969   -1.5132    0.0000 C   0  0
   -9.0936   -2.2671    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
    1.2935   -3.7495    0.0000 C   0  0
    1.2883   -5.2495    0.0000 C   0  0
   -0.0133   -5.9950    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 15  1  0
 16 21  1  0
 21 22  2  0
 22 13  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  3  0
 25 29  2  0
 29 30  1  0
 30 31  2  0
 31 23  1  0
 11 32  1  0
 32 33  2  0
 33  8  1  0
 33 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22495

> <plate>
PLATE 007

> <well>
D4

> <supplier_cmpd_name>
SGI-7079

> <ctcr_id>
11978

> <supplier_cmpd_id>
T6982

> <smiles>
CN1CCN(CC1)c1ccc(Nc2nc3c(c(C)c[nH]3)c(n2)c2cc(CC#N)ccc2)cc1F

> <pd_targets>
{AXL}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GI707,SGI-7079,SGI7079,1239875-86-5,1239875865,CHEMBL3809908,SCHEMBL3032802,BCP21014,EX-A1513,EXA1513,"SGI 7079; SGI707",BDBM50172076,s7847,ZINC143157631,ACN-052936,ACN052936,CCG-269290,CCG269290,CS-
5607,CS5607,AC-31429,AC31429,HY-12964,HY12964,LS-15137,LS15137,DS-002524,DS002524,T6982}

> <pdid>
PD071555

> <targets>
{VEGFR,Met,RET,FLT3,Yes,AXL,Mer,"TAM Receptor"}

> <classes>
{Angiogenesis,Apoptosis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46870258}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 47 51  0  0  0  0            999 V2000
    7.7938   -3.0152    0.0000 C   0  0
    6.4915   -3.7597    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -5.0114   -1.7530    0.0000 N   0  0
   -6.4786   -1.4410    0.0000 C   0  0
   -4.4013   -3.1233    0.0000 C   0  0
   -5.1513   -4.4224    0.0000 O   0  0
   -2.9095   -2.9665    0.0000 N   0  0
   -1.9052   -4.0817    0.0000 C   0  0
   -0.4237   -3.8808    0.0000 C   0  0
    0.4933   -5.0678    0.0000 C   0  0
   -0.0761   -6.4555    0.0000 C   0  0
    0.8414   -7.6431    0.0000 N   0  0
    2.3283   -7.4449    0.0000 C   0  0
    3.2434   -8.6334    0.0000 C   0  0
    2.6718  -10.0201    0.0000 N   0  0
    1.1850  -10.2185    0.0000 C   0  0
    0.2698   -9.0300    0.0000 C   0  0
   -1.5627   -6.6562    0.0000 C   0  0
   -2.4797   -5.4692    0.0000 C   0  0
   -2.1324   -8.0446    0.0000 C   0  0
   -1.2161   -9.2322    0.0000 F   0  0
   -3.1235   -8.1781    0.0000 F   0  0
   -2.5125   -8.9696    0.0000 F   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   10.2915   -2.2136    0.0000 O   0  0
   10.2915   -3.7136    0.0000 C   0  0
    8.9923   -4.4632    0.0000 O   0  0
   11.5915   -4.4636    0.0000 C   0  0
   12.8915   -3.7136    0.0000 C   0  0
   14.1915   -4.4636    0.0000 C   0  0
   15.4908   -3.7140    0.0000 O   0  0
   14.1915   -5.9636    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
 24 31  1  0
 31 32  2  0
 32 21  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 20 37  1  0
 37 15  2  0
 37 38  1  0
 38 12  1  0
 38 39  2  0
 39  9  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  0
 45 47  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22496

> <plate>
PLATE 007

> <well>
D5

> <supplier_cmpd_name>
BGT226

> <ctcr_id>
3387

> <supplier_cmpd_id>
T6072

> <smiles>
COc1ccc(cn1)c2ccc3ncc4N(C)C(=O)N(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2.OC(=O)C=CC(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{VPBGT22,BGT226,"NVP-BGT226 (BGT226","NVPBGT226 (BGT226",HMS3656L21,HMS3672I05,BCP03599,AK175526,T6072,S2749,NVP-BGT226,"BGT226 (NVP-BGT226)"}

> <pdid>

> <targets>
{PI3K,mTOR}

> <classes>
{PI3K/Akt/mTOR}

> <pubchem_cids>
{66870970}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 43  0  0  0  0            999 V2000
   14.1542   -1.3003    0.0000 F   0  0
   12.6874   -0.9867    0.0000 C   0  0
   11.5714   -1.9890    0.0000 C   0  0
   10.2733   -1.2374    0.0000 C   0  0
   10.6016    0.2131    0.0000 N   0  0
   12.0789    0.3844    0.0000 C   0  0
    9.5987    1.3296    0.0000 S   0  0
   10.0644    2.7555    0.0000 O   0  0
    8.5969    2.4461    0.0000 O   0  0
    8.1301    1.0203    0.0000 N   0  0
    7.1272    2.1369    0.0000 C   0  0
    7.5954    3.5619    0.0000 C   0  0
    6.5954    4.6799    0.0000 C   0  0
    5.1271    4.3729    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.6590    1.8298    0.0000 C   0  0
    5.1908    0.4047    0.0000 F   0  0
    3.1904    2.6376    0.0000 C   0  0
    2.1885    3.7539    0.0000 O   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 N   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.1750    4.9958    0.0000 C   0  0
   -7.9209    3.6944    0.0000 C   0  0
    4.1271    5.4909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  5  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 35  1  0
 14 38  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22497

> <plate>
PLATE 007

> <well>
D6

> <supplier_cmpd_name>
PLX8394

> <ctcr_id>
12480

> <supplier_cmpd_id>
T3579

> <smiles>
FC1CCN(C1)S(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cnc(nc1)C1CC1)F

> <pd_targets>
{RAF1,BRAF}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TKL protein kinase RAF family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","RAF family"}

> <pathway_reactome>
{"Signal Transduction","MAPK family signaling cascades","Signaling by Receptor Tyrosine Kinases","MAPK1/MAPK3 signaling","Signaling by NTRKs","RAF/MAP kinase cascade","Signaling by NTRK1 (TRKA)","Nega
tive regulation of MAPK pathway","Signalling to ERKs","Negative feedback regulation of MAPK pathway","Prolonged ERK activation events","ARMS-mediated activation"}

> <broad_targets>
{BRAF}

> <broad_moa>
{"serine/threonine kinase inhibitor"}

> <synonyms>
{SCHEMBL15667314,BDBM317827,"US9624213, Compound P-0339","US9624213, Compound P0339",AK547313,DB-085296,DB085296,T3579,PLX8394}

> <pdid>
PD049847

> <targets>
{BRAFV600E}

> <classes>
{MAPK}

> <pubchem_cids>
{90116936}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5002    3.7446    0.0000 C   0  0
   -7.7969    2.9905    0.0000 C   0  0
   -9.0983    3.7364    0.0000 C   0  0
   -9.1031    5.2364    0.0000 N   0  0
   -7.8065    5.9905    0.0000 C   0  0
   -6.5050    5.2446    0.0000 C   0  0
   -5.2078    5.9992    0.0000 C   0  0
   -3.9051    5.2554    0.0000 C   0  0
   -2.6096    6.0116    0.0000 C   0  0
   -1.3070    5.2679    0.0000 F   0  0
   -2.6168    7.5116    0.0000 C   0  0
   -1.3213    8.2678    0.0000 O   0  0
   -3.9194    8.2554    0.0000 C   0  0
   -3.9265    9.7554    0.0000 F   0  0
   -5.2148    7.4992    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22498

> <plate>
PLATE 007

> <well>
D7

> <supplier_cmpd_name>
LJH685

> <ctcr_id>
12801

> <supplier_cmpd_id>
T6877

> <smiles>
CN1CCN(CC1)c1ccc(cc1)c1ccncc1c1cc(F)c(O)c(F)c1

> <pd_targets>
{RPS6KA3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","AGC protein kinase group","AGC protein kinase RSK family","AGC protein kinase RSK subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","AGC: Containing PKA",PKG,"PKC families","RSK family","RSK subfamily"}

> <pathway_reactome>
{"Immune System","Innate Immune System","Toll-like Receptor Cascades","Toll Like Receptor 5 (TLR5) Cascade","MyD88 cascade initiated on plasma membrane","MAP kinase activation","MAPK targets/ Nuclear 
events mediated by MAP kinases","CREB phosphorylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LJH685,1627710-50-2,1627710502,LJH-685,"2,6-Difluoro-4-(4-(4-(4-Methylpiperazin-1-Yl)phenyl)pyridin-3-Yl)phenol","2,6Difluoro4(4(4(4Methylpiperazin1Yl)phenyl)pyridin3Yl)phenol",UNII-27CZQ807C1,UNII27
CZQ807C1,CHEMBL3604793,"LJH 685",27CZQ807C1,"2,6-Difluoro-4-(4-(4-(4-methyl-1-piperazinyl)phenyl)-3-pyridinyl)-phenol","2,6Difluoro4(4(4(4methyl1piperazinyl)phenyl)3pyridinyl)phenol",2,6-difluoro-4-(4
-(,6difluoro4(4(,T6877}

> <pdid>
PD071553

> <targets>
{"S6 Kinase",RSK1,RSK2,RSK3}

> <classes>
{"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{73010393}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.9511   -0.8815    0.0000 N   0  0
   -4.9530   -1.9978    0.0000 C   0  0
   -4.2010   -3.2957    0.0000 N   0  0
   -2.7343   -2.9815    0.0000 C   0  0
   -1.6115   -3.9772    0.0000 C   0  0
   -0.1605   -3.6178    0.0000 C   0  0
    0.8791   -4.6991    0.0000 C   0  0
    0.4626   -6.1401    0.0000 C   0  0
    1.5022   -7.2213    0.0000 F   0  0
   -0.9936   -6.4998    0.0000 C   0  0
   -2.0333   -5.4186    0.0000 C   0  0
   -4.2568    0.5878    0.0000 C   0  0
   -3.2235    1.6679    0.0000 C   0  0
   -3.6446    3.1076    0.0000 C   0  0
   -5.1020    3.4627    0.0000 N   0  0
   -6.1382    2.3782    0.0000 C   0  0
   -5.7171    0.9385    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22499

> <plate>
PLATE 007

> <well>
D8

> <supplier_cmpd_name>
SB-242235

> <ctcr_id>
5194

> <supplier_cmpd_id>
T4078

> <smiles>
COc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4

> <pd_targets>
{CSNK1D,PRKACA,PRKCB,MAP4K5,MAPK14,PRKCA,MAP4K4,MINK1,CSNK1A1,PRKD3,HSPB1}

> <pathway_gtopdb>
{Enzyme,"Other cytosolic protein",Kinase,"Protein Kinase","CK1 protein kinase group","AGC protein kinase group","STE protein kinase group","CMGC protein kinase group","CAMK protein kinase group","CK1 
protein kinase CK1 family","AGC protein kinase PKA family","AGC protein kinase PKC family","STE protein kinase STE20 family","CMGC protein kinase MAPK family","CAMK protein kinase PKD family","AGC pro
tein kinase PKC alpha subfamily","STE protein kinase KHS subfamily","CMGC protein kinase p38 subfamily","STE protein kinase MSN subfamily"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","CMGC: Containing CDK",MAPK,GSK3,"C
LK families","CAMK: Calcium/calmodulin-dependent protein kinases","Casein kinase 1 (CK1) family","Protein kinase A (PKA) family","Protein kinase C (PKC) family","STE20 family","Mitogen-activated prote
in kinases (MAP kinases)","Protein kinase D (PKD) family","Alpha subfamily","KHS subfamily","p38 subfamily","Delta subfamily","MSN subfamily"}

> <pathway_reactome>
{"Cell Cycle","Immune System","Signal Transduction","Cellular responses to external stimuli",Disease,Metabolism,Mitotic,"Innate Immune System","Signaling by GPCR","Cellular responses to stress","Disea
ses of signal transduction by growth factor receptors and second messengers","Metabolism of lipids","Signaling by Nuclear Receptors","Mitotic G2-G2/M phases","M Phase","Toll-like Receptor Cascades","G
PCR downstream signalling","Cellular Senescence","Signaling by WNT in cancer","Sphingolipid metabolism","ESR-mediated signaling","G2/M Transition","Mitotic Prophase","Toll Like Receptor 5 (TLR5) Casca
de","G alpha (i) signalling events","Oxidative Stress Induced Senescence","Signaling by AMER1 mutants","Sphingolipid de novo biosynthesis","Extra-nuclear estrogen signaling","Centrosome maturation","N
uclear Envelope Breakdown","MyD88 cascade initiated on plasma membrane","Visual phototransduction","Truncations of AMER1 destabilize the destruction complex","Loss of proteins required for interphase 
microtubule organization from the centrosome","Depolymerisation of the Nuclear Lamina","MAP kinase activation","The phototransduction cascade","Loss of Nlp from mitotic centrosomes","MAPK targets/ Nuc
lear events mediated by MAP kinases",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of the AP-1 family of transcription factors"}

> <broad_targets>
{HSPB1,MAPK14}

> <broad_moa>
{"p38 MAPK inhibitor"}

> <synonyms>
{193746-75-7,193746757,SB242235,SB-242235,"SB 242235",4-(5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl)-2-methoxypyrimidine,4(5(4fluorophenyl)3piperidin4ylimidazol4yl)2methoxypyrimidine,CHEMBL95692
,Kinome_3169,Kinome3169,Kinome-3169,"Kinome 3169",SCHEMBL2267209,BDBM15458,SYN1076,HMS3244I17,HMS3244I18,HMS3244J17,BCP05992,EX-A1881,EXA1881,ZINC1487129,3254AH,AKO,T4078,SY-SB242235}

> <pdid>
PD012436

> <targets>
{"p38 MAPK"}

> <classes>
{}

> <pubchem_cids>
{9863367}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 34  0  0  0  0            999 V2000
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 N   0  0
    5.1945   -3.0045    0.0000 C   0  0
    6.4924   -3.7566    0.0000 Cl  0  0
    5.1969   -1.5045    0.0000 C   0  0
    6.4963   -0.7535    0.0000 N   0  0
    6.4965    0.7473    0.0000 S   0  0
    7.7952    1.4979    0.0000 O   0  0
    5.1974    1.4971    0.0000 O   0  0
    6.4961    2.2473    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2982    3.7531    0.0000 N   0  0
    1.2960    5.2539    0.0000 C   0  0
    2.5925    6.0085    0.0000 C   0  0
    2.5873    7.5085    0.0000 C   0  0
    3.8837    8.2630    0.0000 Cl  0  0
    1.2856    8.2540    0.0000 C   0  0
    1.2804    9.7540    0.0000 F   0  0
   -0.0108    7.4995    0.0000 C   0  0
   -0.0056    5.9995    0.0000 C   0  0
   -1.2991    3.7500    0.0000 N   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  5 11  1  0
 11 12  2  0
 12  1  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 18  1  0
 16 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 15  1  0
 29 30  1  0
 30 31  2  0
 31 13  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22500

> <plate>
PLATE 007

> <well>
D9

> <supplier_cmpd_name>
MTX-211

> <ctcr_id>
11556

> <supplier_cmpd_id>
T4296

> <smiles>
c1nc(Cl)c(NS(=O)(=O)C)cc1c1cc2c(Nc3cc(Cl)c(F)cc3)ncnc2cc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{TX21,MTX-211,MTX211,1952236-05-3,1952236053,SCHEMBL17845979,AMY16799,BCP25988,EX-A1821,EXA1821,"MTX 211?",MTX-211?,MTX211?,NSC787583,NSC803248,s6541,CS-7929,CS7929,NSC-787583,NSC-803248,AC-30347,AC30
347,HY-107364,HY107364,"MTX-211; MTX211; MTX 211,1952236-05-3","MTX211; MTX211; MTX 211,1952236053",ClC1=NC=C(C=C1NS(=O)(=O)C)C=1C=C2C(=NC=NC,T4296}

> <pdid>
PD087516

> <targets>
{EGFR,PI3K}

> <classes>
{Angiogenesis,"PI3K/Akt/mTOR signaling","JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{121416213}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 33  0  0  0  0            999 V2000
    9.4342   -9.8030    0.0000 C   0  0
    8.6883   -8.5016    0.0000 N   0  0
    9.4424   -7.2050    0.0000 C   0  0
    8.6966   -5.9036    0.0000 C   0  0
    7.1965   -5.8987    0.0000 N   0  0
    6.4425   -7.1955    0.0000 C   0  0
    7.1883   -8.4969    0.0000 C   0  0
    6.4482   -4.5978    0.0000 C   0  0
    7.2003   -3.3000    0.0000 C   0  0
    6.4523   -1.9997    0.0000 C   0  0
    4.9523   -1.9974    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    4.2003   -3.2952    0.0000 C   0  0
    4.9482   -4.5954    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5981    1.5000    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 C   0  0
    1.2990    3.7500    0.0000 F   0  0
   -1.2991    3.7500    0.0000 C   0  0
   -2.5981    3.0000    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 15 16  2  0
 16  8  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
 27 28  1  0
 28 17  1  0
 28 29  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22501

> <plate>
PLATE 007

> <well>
D10

> <supplier_cmpd_name>
Dovitinib

> <ctcr_id>
11363

> <supplier_cmpd_id>
T6289

> <smiles>
CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O

> <pd_targets>
{MAP3K10,ABL1,EPHB6,SIK2,GAK,EIF2AK4,ALK,LYN,MAP3K4,MAP4K1,EGFR,PDGFRA,AURKB,CDK7,STK16,PKN2,PRKCQ,FGFR2,FGR,CSF1R,DDR1,FLT3,KIT,STK3,TIE1,NTRK3,HIPK1,PRKAA1,ITK,MAP4K4,MYLK2,CDK4,JAK1,LRRK2,LATS1,NTR
K1,CSNK2A2,GSK3B,TYK2,LIMK1,STK11,MAP2K1,MAP2K2,SBK1,MELK,AAK1,STK4,RPS6KA4,GRK1,ULK1,STK39,HUNK,PKNB,MAP2K5,NIM1K,CDKL2,TNIK,BMP2K,NUAK2,FGFR3,MARK4,MARK1,MARK2,DYRK2,NEK6,NEK2,PHKG2,PIP5K1A,RIOK3,MY
LK4,TYRO3,PRPF4B,RPS6KA3,SRPK1,FYN,PRKAA2,LCK,PKN1,PRKD3,RET,FGFR4,CDK17,MERTK,RIPK1,FGFR1,HCK,CDK16,RPS6KA2,INSR,CLK1,KDR,FLT1,RPS6KA6,BMPR2,BRSK1,CAMK2G,MAP3K9,MST1R,CLK2,DCLK3,NEK9,PDGFRB,MAP3K11,S
TK24,PLK4,MAP3K7,NTRK2,NEK7,RPS6KA1,IRAK1,NEK4,PLK2,STK38,RIOK2,MAP3K19,STK25,MYLK3,CSNK2A1,RIOK1,TLK2,RPS6KB1,JAK2,SRC,STK17B,ACVR1,ULK3,MAP3K12,ULK2,MAST1,HIPK2,CDPK1,PHKG1,PAK3,CHEK1,MYLK,PIP4K2B,M
ARK3,SRPK2,FLT4,ANKK1,NUAK1,AXL,EIF2AK2,CLK4,MAP4K3,MUSK,RPS6KA5,BLK,IRAK4,STK10,FRK,CDK18,SLK,CIT,NEK5,AURKC,LATS2,MAP3K20,CAMKK1,PAK4,BTK,PIP5K1C,IKBKE,DDR2,MINK1,CHUK,MAP4K2,MAP3K2,SGK2,STK17A,MAP3
K13,MAPK10,TSSK1B,PRKD2,MAPK8,ROCK1,SRPK3,YES1,STK26,CAMK2D,CSNK1D,MAP4K5,CAMKK2,PRKCD,TBK1,HIPK3,WEE1,DAPK3,JAK3,SGK3,GRK7,PDPK1,PRKX,GRK4,ROCK2,CHEK2,PIM2,VEGFA}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein","Secreted protein",Kinase,Transferase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","CAMK protein kinase group","Other protein kinase group","STE
 protein kinase group","CMGC protein kinase group","AGC protein kinase group","Atypical protein kinase group","CK1 protein kinase group","TKL protein kinase MLK family","Tyrosine protein kinase Abl fa
mily","CAMK protein kinase CAMK1 family","Other protein kinase NAK family","Other protein kinase PEK family","TKL protein kinase STKR family","Tyrosine protein kinase Src family","STE protein kinase S
TE11 family","STE protein kinase STE20 family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase PDGFR family","Other protein kinase AUR family","CMGC protein kinase CDK family","AGC prot
ein kinase PKN family","AGC protein kinase PKC family","Tyrosine protein kinase FGFR family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Tie family","Tyrosine protein kinase Trk fami
ly","CMGC protein kinase DYRK family","Tyrosine protein kinase Tec family","CAMK protein kinase MLCK family","Tyrosine protein kinase JakA family","TKL protein kinase LRRK family","AGC protein kinase 
NDR family","Other protein kinase CK2 family","CMGC protein kinase GSK family","TKL protein kinase LISK family","STE protein kinase STE7 family","Other protein kinase NKF1 family","AGC protein kinase 
RSK family","AGC protein kinase GRK family","Other protein kinase ULK family","CMGC protein kinase CDKL family","Other protein kinase NEK family","CAMK protein kinase PHk family","Atypical protein kin
ase RIO family","Tyrosine protein kinase Axl family","CMGC protein kinase SRPK family","CAMK protein kinase PKD family","Tyrosine protein kinase Ret family","TKL protein kinase RIPK family","Tyrosine 
protein kinase InsR family","CMGC protein kinase CLK family","Tyrosine protein kinase VEGFR family","CAMK protein kinase CAMK2 family","Tyrosine protein kinase Met family","CAMK protein kinase DCAMK1 
family","Other protein kinase PLK family","TKL protein kinase IRAK family","Other protein kinase TLK family","CAMK protein kinase DAPK family","AGC protein kinase MAST family","Tyrosine protein kinase
 Musk family","AGC protein kinase DMPK family","Other protein kinase CAMKK family","Other protein kinase IKK family","AGC protein kinase SGK family","CMGC protein kinase MAPK family","CAMK protein kin
ase TSSK family","CK1 protein kinase CK1 family","Other protein kinase WEE family","AGC protein kinase PDK1 subfamily","AGC protein kinase PKA family","CAMK protein kinase RAD53 family","CAMK protein 
kinase PIM family","TKL protein kinase MLK subfamily","CAMK protein kinase QIK subfamily","Other protein kinase GCN2 subfamily","TKL protein kinase STKR Type 1 subfamily","STE protein kinase KHS subfa
mily","CMGC protein kinase CDK7 subfamily","AGC protein kinase PKC delta subfamily","STE protein kinase MST subfamily","CMGC protein kinase HIPK subfamily","CAMK protein kinase AMPK subfamily","STE pr
otein kinase MSN subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase LKB subfamily","CAMK protein kinase MELK subfamily","AGC protein kinase MSK subfamily","AGC protein kinase GRK subf
amily","STE protein kinase FRAY subfamily","CAMK protein kinase NIM1 subfamily","CAMK protein kinase NuaK subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase Dyrk2 subfamily","Atypica
l protein kinase RIO3 subfamily","AGC protein kinase RSK subfamily","Tyrosine protein kinase SrcA","CMGC protein kinase PCTAIRE","CMGC protein kinase TAIRE subfamily","TKL protein kinase STKR Type 2 s
ubfamily","CAMK protein kinase BRSK subfamily","STE protein kinase YSK subfamily","TKL protein kinase TAK1 subfamily","Other protein kinase PLK2","Atypical protein kinase RIO2 subfamily","Atypical pro
tein kinase RIO1 subfamily","AGC protein kinase p70 subfamily","TKL protein kinase STKR1","STE protein kinase PAKA subfamily","CAMK protein kinase CHK1 subfamily","Other protein kinase PKR","STE prote
in kinase SLK subfamily","AGC protein kinase CRIK subfamily","Other protein kinase Meta subfamily","STE protein kinase PAKB subfamily","STE protein kinase MEKK2","TKL protein kinase LZK subfamily","CM
GC protein kinase JNK subfamily","AGC protein kinase ROCK subfamily"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases","CAMK: Calcium/calmodulin-dependent protein kinases","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kina
ses","CMGC: Containing CDK",MAPK,GSK3,"CLK families","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases",Atypical,"CK1: Casein kinase 1","TKL: Tyrosine kinase-like","TK: Tyrosine kinase
","CAMK-like (CAMKL) family","Other protein kinases","STE11 family","STE20 family","Cyclin-dependent kinase (CDK) family","Protein kinase N (PKN) family","Protein kinase C (PKC) family","Dual-specific
ity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","Myosin Light Chain Kinase (MLCK) family","NDR family","Glycogen synthase kinase (GSK) family","STE7 family","RSK family","G protein-co
upled receptor kinases (GRKs)","Cyclin-dependent kinase-like (CDKL) family","Phosphorylase kinase (PHK) family","Type I PIP kinases (1-phosphatidylinositol-4-phosphate 5-kinase family)","RIO family","
SRPK family","Protein kinase D (PKD) family","CLK family","CAMK2 family","DCAMKL family","Death-associated kinase (DAPK) family","MAST family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 
4-kinase family)","DMPK family","SGK family","Mitogen-activated protein kinases (MAP kinases)","Testis specific kinase (TSSK) family","Casein kinase 1 (CK1) family","PDK1 family","Protein kinase A (PK
A) family","PIM family","Mixed Lineage Kinase (MLK) family","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","QIK subfamily","Numb-associated kinase (NAK) family","PEK family
","KHS subfamily","Aurora kinase (Aur) family","CDK7 subfamily","NAK family","Delta subfamily","MST subfamily","HIPK subfamily","AMPK subfamily","MSN subfamily","CDK4 subfamily","Leucine-rich repeat k
inase (LRRK) family","Casein kinase 2 (CK2) family","GSK subfamily","LIM domain kinase (LISK) family","LKB subfamily","NKF1 family","MELK subfamily","MSK subfamily","Opsin/rhodopsin kinases","Unc-51-l
ike kinase (ULK) family","FRAY subfamily","HUNK subfamily","NIM1 subfamily","NuaK subfamily","MARK subfamily","Dyrk2 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","RIO3 subf
amily","PRP4 subfamily","RSK subfamily","TAIRE subfamily","Receptor interacting protein kinase (RIPK) family","Receptor serine/threonine kinase (RSTK) family","BRSK subfamily","YSK subfamily","Polo-li
ke kinase (PLK) family","Interleukin-1 receptor-associated kinase (IRAK) family","RIO2 subfamily","STE20 subfamily","RIO1 subfamily","Tousled-like kinase (TLK) family","p70 subfamily","PAKA subfamily"
,"CHK1 subfamily","SLK subfamily","Other DMPK family kinases","CAMKK family","PAKB subfamily","IKK family","JNK subfamily","Rho kinase","WEE family","GRK4 subfamily","MLK subfamily","Abl family","Type
 XIII RTKs: Ephrin receptor family","GCN2 subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Src family","Type I RTKs: ErbB (epidermal growth factor) receptor family","Type I
II RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type V RTKs: FGF (fibroblast growth factor) receptor family","Type XVI RTKs: DDR (collagen receptor) family","Type XII RTKs: TIE family of angiopoietin
 receptors","Type VII RTKs: Neurotrophin receptor/Trk family","Tec family","Janus kinase (JakA) family","LIMK subfamily","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","Type XIV RTKs: 
RET","Type II RTKs: Insulin receptor family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type II receptor serine/threonine kinases","Type X RTKs: HGF (hepatocyte growth 
factor) receptor family","TAK1 subfamily","Type I receptor serine/threonine kinases","LZK subfamily","Other PEK family kinases","Type IX RTKs: MuSK","Meta subfamily"}

> <pathway_reactome>
{Disease,"Developmental Biology","Vesicle-mediated transport","Cellular responses to external stimuli","Signal Transduction","Cell Cycle","Gene expression (Transcription)","Extracellular matrix organi
zation","Immune System",Autophagy,"Organelle biogenesis and maintenance",Metabolism,"Metabolism of RNA",Hemostasis,"Neuronal System","Programmed Cell Death","DNA Repair","Transport of small molecules"
,"Infectious disease","Nervous system development","Membrane Trafficking","Cellular responses to stress","Signaling by GPCR","Diseases of signal transduction by growth factor receptors and second mess
engers",Mitotic,"Signaling by Rho GTPases","RNA Polymerase II Transcription","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Signaling by Hippo","Adaptive Immune Sys
tem","Cytokine Signaling in Immune system","Signaling by Non-Receptor Tyrosine Kinases",Macroautophagy,"Cilium Assembly","Metabolism of carbohydrates","Metabolism of lipids","rRNA processing","Innate 
Immune System","Cell surface interactions at the vascular wall","Intracellular signaling by second messengers","Transmission across Chemical Synapses","Signaling by TGFB family members",Apoptosis,"MTO
R signalling","Signaling by Hedgehog","DNA Double-Strand Break Repair","ECM proteoglycans","Ion channel transport","Cell Cycle Checkpoints","Leishmania infection","Axon guidance","trans-Golgi Network 
Vesicle Budding","Response of EIF2AK4 (GCN2) to amino acid deficiency","GPCR downstream signalling","Signaling by PDGFR in disease","M Phase","HIV Infection","RHO GTPase Effectors","Signaling by FGFR 
in disease","Generic Transcription Pathway","Signaling by Insulin receptor","Signaling by KIT in disease","Signaling by NTRKs","TCR signaling","Cellular Senescence","Mitotic G1 phase and G1/S transiti
on","Interferon Signaling","Signaling by PTK6","SARS-CoV Infections","Clathrin-mediated endocytosis","Selective autophagy","Anchoring of the basal body to the plasma membrane","Regulation of mitotic c
ell cycle","Glycogen metabolism","Phospholipid metabolism","rRNA processing in the nucleus and cytosol","Toll-like Receptor Cascades","Sphingolipid metabolism","Signaling by FGFR","PIP3 activates AKT 
signaling","Signaling by VEGF","Neurotransmitter receptors and postsynaptic signal transmission","Signaling by BMP","Signaling by MST1","Oncogenic MAPK signaling","Apoptotic execution phase","Mitotic 
G2-G2/M phases","mTORC1-mediated signalling","Hedgehog 'on' state","Homology Directed Repair","Influenza Infection","Neutrophil degranulation","Stimuli-sensing channels","DAG and IP3 signaling","G2/M 
Checkpoints","Caspase activation via extrinsic apoptotic signalling pathway","Signaling by Interleukins","Parasite infection","EPH-Ephrin signaling","Golgi Associated Vesicle Biogenesis","Leishmania p
arasite growth and survival","G alpha (q) signalling events","Drug resistance of PDGFR mutants","Mitotic Metaphase and Anaphase","HIV Life Cycle","RHO GTPases activate PKNs","G alpha (i) signalling ev
ents","Signaling by FGFR2 in disease","Transcriptional Regulation by VENTX","Insulin receptor signalling cascade","Drug resistance of KIT mutants","Signaling by NTRK3 (TRKC)","Transcriptional Regulati
on by TP53","Generation of second messenger molecules","Oxidative Stress Induced Senescence","G1 Phase","Antiviral mechanism by IFN-stimulated genes","PTK6 promotes HIF1A stabilization","Signaling by 
NTRK1 (TRKA)","SARS-CoV-1 Infection","Interferon alpha/beta signaling","Semaphorin interactions","Cargo recognition for clathrin-mediated endocytosis","L1CAM interactions",Mitophagy,"Signaling by FGFR
3 in disease","Mitotic Prophase","APC/C-mediated degradation of cell cycle proteins","Glycogen breakdown (glycogenolysis)","PI Metabolism","Major pathway of rRNA processing in the nucleolus and cytoso
l","Toll Like Receptor 5 (TLR5) Cascade","Host Interactions of HIV factors","Sphingolipid de novo biosynthesis","RET signaling","Signaling by FGFR4","Toll Like Receptor 4 (TLR4) Cascade","Signaling by
 FGFR1 in disease","Negative regulation of the PI3K/AKT network","VEGFA-VEGFR2 Pathway","VEGF ligand-receptor interactions","Activation of NMDA receptors and postsynaptic events","Signaling by RAS mut
ants","Apoptotic cleavage of cellular proteins","G2/M Transition","HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","RHO GTPases activate PAKs","NS1 Mediated Effects on Hos
t Pathways","Transcriptional regulation by RUNX1","Toll Like Receptor 2 (TLR2) Cascade","PTEN Regulation","RHO GTPases activate CIT","Signaling by ROBO receptors","CaM pathway","G2/M DNA damage checkp
oint","Caspase activation via Dependence Receptors in the absence of ligand","Interleukin-2 family signaling","Transcriptional regulation by the AP-2 (TFAP2) family of transcription factors","Leishman
ia phagocytosis","EPHB-mediated forward signaling","Anti-inflammatory response favouring Leishmania parasite infection","Gastrin-CREB signalling pathway via PKC and MAPK","Imatinib-resistant PDGFR mut
ants","Mitotic Anaphase","Late Phase of HIV Life Cycle","Visual phototransduction","FGFR2 mutant receptor activation","IRS-mediated signalling","Dasatinib-resistant KIT mutants","Activated NTRK3 signa
ls through PI3K","Regulation of TP53 Activity","Cyclin D associated events in G1","ISG15 antiviral mechanism","Signalling to ERKs","SARS-CoV-1 Genome Replication and Transcription","Regulation of IFNA
 signaling","Sema4D in semaphorin signaling","Recycling pathway of L1","Receptor Mediated Mitophagy","Signalling to ERK5","Signaling by FGFR3 point mutants in cancer","Nuclear Envelope Breakdown","Act
ivation of APC/C and APC/C:Cdc20 mediated degradation of mitotic proteins","Synthesis of PIPs at the plasma membrane","MyD88 cascade initiated on plasma membrane","The role of Nef in HIV-1 replication
 and disease pathogenesis","Activated PKN1 stimulates transcription of AR (androgen receptor) regulated genes KLK2 and KLK3","Downstream signaling of activated FGFR4","MyD88-independent TLR4 cascade",
"FGFR1 mutant receptor activation",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","VEGFR2 mediated cell proliferation","VEGF binds to VEGFR leading to receptor dimerization","Post NMDA receptor acti
vation events","Signaling downstream of RAS mutants","Centrosome maturation","Activation of TRKA receptors","Ephrin signaling","HDR through Homologous Recombination (HRR)","Inhibition of PKR","RUNX1 r
egulates transcription of genes involved in BCR signaling","Toll Like Receptor TLR6:TLR2 Cascade","Regulation of PTEN stability and activity","Activation of RAC1","SEMA3A-Plexin repulsion signaling by
 inhibiting Integrin adhesion","Calmodulin induced events","Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex","Interleukin-15 signaling","TFAP2 (AP-2) family regulates transcription of g
rowth factors and their receptors","FCGR3A-mediated phagocytosis","FCGR3A-mediated IL10 synthesis","EGFR Transactivation by Gastrin","Separation of Sister Chromatids","Transcription of the HIV genome"
,"The phototransduction cascade","Activated point mutants of FGFR2","PI3K Cascade","Regulation of TP53 Activity through Phosphorylation","Prolonged ERK activation events","Replication of the SARS-CoV-
1 genome","Sema4D induced cell migration and growth-cone collapse","FGFR3 mutant receptor activation","Activation of NIMA Kinases NEK9",NEK6,NEK7,"APC/C:Cdc20 mediated degradation of mitotic proteins"
,"MAP kinase activation","Nef and signal transduction","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","FRS-mediated FGFR4 signaling","TRIF(TICAM1)-med
iated TLR4 signaling","Signaling by activated point mutants of FGFR1","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","Loss of proteins required for interphase micro
tubule organization from the centrosome","NGF-independant TRKA activation","CD163 mediating an anti-inflammatory response","Signalling to RAS","Homologous DNA Pairing and Strand Exchange","Regulation 
of TP53 Activity through Acetylation","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","Activation of RAC1 downstream of NMDARs","Activation of AMPK downstream of NMDARs","Regulation of TP53 Ex
pression and Degradation","ADORA2B mediated anti-inflammatory cytokines production","HIV Transcription Elongation",Inactivation,"recovery and regulation of the phototransduction cascade","ARMS-mediate
d activation","Frs2-mediated activation","Signaling by activated point mutants of FGFR3","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","MAPK
 targets/ Nuclear events mediated by MAP kinases","Nef Mediated CD4 Down-regulation","IKK complex recruitment mediated by RIP1","RSK activation","Ras activation upon Ca2+ influx through NMDA receptor"
,"Loss of Nlp from mitotic centrosomes","TRAF6-mediated induction of TAK1 complex within TLR4 complex","activated TAK1 mediates p38 MAPK activation","p38MAPK events","Presynaptic phase of homologous D
NA pairing and strand exchange","PI5P Regulates TP53 Acetylation","Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon","Regulation of TP53 Degradation","Tat-mediated elongation of the HIV-1 transcri
pt","APC-Cdc20 mediated degradation of Nek2A","CREB phosphorylation","Activation of the AP-1 family of transcription factors","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{CSF1R,EGFR,FGFR1,FGFR2,FGFR3,FLT1,FLT3,FLT4,INSR,KDR,KIT,PDGFRA,PDGFRB}

> <broad_moa>
{"EGFR inhibitor","FGFR inhibitor","FLT3 inhibitor","PDGFR tyrosine kinase receptor inhibitor","VEGFR inhibitor"}

> <synonyms>
{Dovitinib,405169-16-6,405169166,CHIR-258,CHIR258,TKI-258,TKI258,"Dovitinib (TKI-258, CHIR-258)","Dovitinib (TKI258, CHIR258)","Chir 258","Dovitinib free base",CHEMBL522892,UNII-I35H55G906,UNIII35H55G
906,804551-71-1,804551711,CHEMBL4578973,"405169-16-6 (free base)","405169166 (free base)",MFCD10565680,I35H55G906,"TKI 258",1027263-12-2,1027263122,C21H2,T6289}

> <pdid>
PD011193

> <targets>
{c-Kit,FGFR1,FGFR3,FLT3,VEGFR3/FLT4}

> <classes>
{Angiogenesis,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{135398510}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 41  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -5.2112    5.9836    0.0000 N   0  0
   -6.5072    5.2269    0.0000 C   0  0
   -6.4994    3.7269    0.0000 O   0  0
   -7.8111    5.9701    0.0000 N   0  0
   -9.1072    5.2134    0.0000 C   0  0
  -10.4114    5.9543    0.0000 C   0  0
  -11.7053    5.1953    0.0000 C   0  0
  -11.6949    3.6953    0.0000 C   0  0
  -12.9910    2.9386    0.0000 C   0  0
  -14.2948    3.6819    0.0000 N   0  0
  -15.5913    2.9274    0.0000 C   0  0
  -16.8930    3.6729    0.0000 C   0  0
  -16.8982    5.1729    0.0000 N   0  0
  -18.1990    5.9215    0.0000 C   0  0
  -18.2020    7.4215    0.0000 C   0  0
  -15.6017    5.9274    0.0000 C   0  0
  -14.3001    5.1819    0.0000 C   0  0
  -10.3907    2.9543    0.0000 C   0  0
  -10.3803    1.4536    0.0000 C   0  0
  -11.6736    0.6938    0.0000 F   0  0
   -9.0759    0.7130    0.0000 F   0  0
  -10.3692   -0.0464    0.0000 F   0  0
   -9.0969    3.7133    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 20  1  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 28 33  2  0
 33 15  1  0
 10 34  1  0
 34 35  2  0
 35  7  1  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22502

> <plate>
PLATE 007

> <well>
D11

> <supplier_cmpd_name>
AST 487

> <ctcr_id>
11980

> <supplier_cmpd_id>
T4053

> <smiles>
CNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)cc2)ncn1

> <pd_targets>
{RPS6KA6,STK25,CLK3,BMX,CSK,CSNK1G3,TNIK,TYK2,MAPK9,LIMK1,MAP2K3,MELK,RPS6KA2,MKNK1,ABL1,STK36,PRKCQ,MAPK15,PRKD2,RET,FES,HTR2A,PRKX,CDK4,NEK4,DAPK3,EPHA8,EPHB1,HCK,MAP4K4,LATS1,NEK5,CDK16,PTK2B,RIPK2
,ROS1,SIK1,SRMS,SYK,KIT,MAP2K5,FLT3,AXL,MAP4K5,MKNK2,CDK11A,MYLK2,CLK2,NEK9,PDGFRA,RPS6KA5,SLK,NTRK2,TEK,BRAF,EGFR,JAK1,FGR,LCK,DYRK2,MAP3K6,TAOK3,LATS2,STK38L,CSNK1G1,HIPK2,CDK14,MAP3K20,P2RY14,CSNK1
G2,NTRK3,GSK3A,TYRO3,MAPK14,MAPK11,MAPK12,SRC,TGFBR2,CDK18,CLK1,EPHA3,EPHA4,EIF2AK2,FGFR1,IRAK1,EPHA2,EPHA5,STK4,MAP3K2,GAK,FGFR2,MAPK8,MYO3B,PRKACB,PRKD3,TESK1,STK35,INSR,PRKAA1,DDR2,STK10,ROCK2,MAP3
K1,RIOK2,RIPK4,MAP2K7,LRRK2,ALK,CDK19,MAP4K1,STK3,EPHA6,MAPK10,STK33,FYN,LTK,MAP3K7,CSF1R,FLT1,FLT4,FRK,MAP4K3,RIPK1,FGFR3,ACVR2B,ERN1,PRKACA,CAMK4,CAMKK1,CAMK1,CDK2,CDK3,CSNK1D,MAP3K13,PAK3,ULK2,BLK,
CAMK1D,CAMKK2,CDK8,CIT,CLK4,MYO3A,CDKL2,CDK5,CDK7,NTRK1,KDR,FGFR4,RAF1,ANKK1,ULK1,CDKL5,JAK2,INSRR,CILK1,CSNK1E,NLK,EPHA1,TIE1,MINK1,MAPK13,CDK17,TTK,EPHA7,TNK1,YES1,CDK15,JAK3,TNNI3K,LYN,AURKC,DDR1,M
ERTK,MET,MUSK,MST1R,MATK,CDKL1,ROCK1,MAP3K12,MAP2K4,CDK11B,NEK6,CDK9,STK24,PLK3,MAP4K2,SGK3,TAOK1,PRKD1,EPHB2,FER,RPS6KA4,ITK,HIPK4,STK39,PDGFRB,ABL2,TAOK2,CDK13,HIPK3,MAK,CHEK2,CHUK,IKBKB,MAP3K19,MAP
3K11,DSTYK,HIPK1,ULK3,CDPK1,LIMK2,AURKB,NEK1,RPS6KB1,CDKL3,AURKA,BCR}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor",Kinase,"Family A G protein-coupled receptor",Transferase,"Protein Kinase","Small molecule receptor (family A GPCR)","AGC protein kinase group","STE protein kinase group","C
MGC protein kinase group","TK protein kinase group","CK1 protein kinase group","TKL protein kinase group","CAMK protein kinase group","Other protein kinase group","Monoamine receptor","Nucleotide-like
 receptor (family A GPCR)","Atypical protein kinase group","AGC protein kinase RSK family","STE protein kinase STE20 family","CMGC protein kinase CLK family","Tyrosine protein kinase Tec family","Tyro
sine protein kinase Csk family","CK1 protein kinase CK1 family","Tyrosine protein kinase JakA family","CMGC protein kinase MAPK family","TKL protein kinase LISK family","STE protein kinase STE7 family
","CAMK protein kinase CAMK1 family","CAMK protein kinase MAPKAPK family","Tyrosine protein kinase Abl family","Other protein kinase ULK family","AGC protein kinase PKC family","CAMK protein kinase PK
D family","Tyrosine protein kinase Ret family","Tyrosine protein kinase Fer family","Serotonin receptor","AGC protein kinase PKA family","Other protein kinase NEK family","CAMK protein kinase DAPK fam
ily","Tyrosine protein kinase Eph family","Tyrosine protein kinase Src family","AGC protein kinase NDR family","CMGC protein kinase CDK family","Tyrosine protein kinase Fak family","TKL protein kinase
 RIPK family","Tyrosine protein kinase Sev family","Tyrosine protein kinase Syk family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Axl family","CAMK protein kinase MLCK family","T
yrosine protein kinase Trk family","Tyrosine protein kinase Tie family","TKL protein kinase RAF family","Tyrosine protein kinase EGFR family","CMGC protein kinase DYRK family","STE protein kinase STE1
1 family","TKL protein kinase MLK family","Purine receptor","CMGC protein kinase GSK family","TKL protein kinase STKR family","Other protein kinase PEK family","Tyrosine protein kinase FGFR family","T
KL protein kinase IRAK family","Other protein kinase NAK family","Other protein kinase NKF4 family","Tyrosine protein kinase InsR family","Tyrosine protein kinase DDR family","AGC protein kinase DMPK 
family","Atypical protein kinase RIO family","TKL protein kinase LRRK family","CAMK protein kinase unique family","Tyrosine protein kinase Alk family","Tyrosine protein kinase VEGFR family","Other pro
tein kinase CAMKK family","CMGC protein kinase CDKL family","CMGC protein kinase RCK family","Other protein kinase TTK family","Tyrosine protein kinase Ack family","Other protein kinase AUR family","T
yrosine protein kinase Met family","Tyrosine protein kinase Musk family","Other protein kinase PLK family","AGC protein kinase SGK family","CAMK protein kinase RAD53 family","Other protein kinase IKK 
family","Atypical protein kinase BCR family","AGC protein kinase RSK subfamily","STE protein kinase YSK subfamily","CK1 protein kinase CK1-g","STE protein kinase MSN subfamily","CMGC protein kinase JN
K subfamily","TKL protein kinase LIMK subfamily","CAMK protein kinase MELK subfamily","CAMK protein kinase MNK subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase TAIRE subfamily"
,"CAMK protein kinase QIK subfamily","Tyrosine protein kinase Srm","STE protein kinase KHS subfamily","CMGC protein kinase PITSLRE subfamily","AGC protein kinase MSK subfamily","STE protein kinase SLK
 subfamily","CMGC protein kinase Dyrk2 subfamily","STE protein kinase ASK","STE protein kinase TAO subfamily","CMGC protein kinase HIPK subfamily","CMGC protein kinase PFTAIRE","TKL protein kinase MLK
 subfamily","CMGC protein kinase p38 subfamily","TKL protein kinase STKR Type 2 subfamily","CMGC protein kinase PCTAIRE","Other protein kinase PKR","STE protein kinase MST subfamily","STE protein kina
se MEKK2","STE protein kinase NinaC subfamily","TKL protein kinase TESK subfamily","CAMK protein kinase AMPK subfamily","AGC protein kinase ROCK subfamily","Atypical protein kinase RIO2 subfamily","TK
L protein kinase STKR Type 1 subfamily","CMGC protein kinase CDK8 subfamily","Tyrosine protein kinase SrcA","TKL protein kinase TAK1 subfamily","Other protein kinase Meta subfamily","CMGC protein kina
se CDC2 subfamily","TKL protein kinase LZK subfamily","STE protein kinase PAKA subfamily","AGC protein kinase CRIK subfamily","CMGC protein kinase CDK5 subfamily","CMGC protein kinase CDK7 subfamily",
"CMGC protein kinase MAK","CMGC protein kinase nmo subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase CDK9 subfamily","STE protein kinase FRAY subfamily","AGC protein kinase p70 subf
amily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","G protein-coupled receptors","AGC: Containing PKA",PKG,"PKC families","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinas
es","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Receptor kinases","CK1: Casein kinase 1","CAMK: Calcium/calmodulin-dependent protein kinases","5-Hydroxytryptamine receptors","P2Y receptors",Atypi
cal,"RSK family","STE20 family","CLK family","TK: Tyrosine kinase","Casein kinase 1 (CK1) family","Mitogen-activated protein kinases (MAP kinases)","TKL: Tyrosine kinase-like","STE7 family","CAMK-like
 (CAMKL) family","MAPK-Activated Protein Kinase (MAPKAPK) family","Other protein kinases","Protein kinase C (PKC) family","Protein kinase D (PKD) family","Protein kinase A (PKA) family","Cyclin-depend
ent kinase (CDK) family","Death-associated kinase (DAPK) family","NDR family","Myosin Light Chain Kinase (MLCK) family","Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase (DYRK) family","
STE11 family","Glycogen synthase kinase (GSK) family","DMPK family","RIO family","CAMK-unique family","CAMK1 family","Cyclin-dependent kinase-like (CDKL) family","RCK family","SGK family","RSK subfami
ly","YSK subfamily","Non-receptor tyrosine kinases (nRTKs)","MSN subfamily","JNK subfamily","LIM domain kinase (LISK) family","MELK subfamily","MKN subfamily","Unc-51-like kinase (ULK) family","Delta 
subfamily","Erk7 subfamily","Receptor tyrosine kinases (RTKs)","CDK4 subfamily","NIMA (never in mitosis gene a)- related kinase (NEK) family","TAIRE subfamily","Receptor interacting protein kinase (RI
PK) family","QIK subfamily","KHS subfamily","PITSLRE subfamily","MSK subfamily","SLK subfamily","RAF family","Dyrk2 subfamily","TAO subfamily","HIPK subfamily","Mixed Lineage Kinase (MLK) family","GSK
 subfamily","p38 subfamily","Receptor serine/threonine kinase (RSTK) family","PEK family","Interleukin-1 receptor-associated kinase (IRAK) family","MST subfamily","Numb-associated kinase (NAK) family"
,"NinaC subfamily","NKF4 family","AMPK subfamily","Rho kinase","RIO2 subfamily","Leucine-rich repeat kinase (LRRK) family","CDK8 subfamily","IRE family","CAMKK family","CDK1 subfamily","PAKA subfamily
","Other DMPK family kinases","CDK5 subfamily","CDK7 subfamily","nmo subfamily","TTK family","Aurora kinase (Aur) family","CDK9 subfamily","Polo-like kinase (PLK) family","FRAY subfamily","CRK7 subfam
ily","CHK1 subfamily","IKK family","STE20 subfamily","Other-unique family","p70 subfamily","Tec family","Csk family","Janus kinase (JakA) family","LIMK subfamily","Abl family","Type XIV RTKs: RET","Fe
r family","Type XIII RTKs: Ephrin receptor family","Src family","Fak family","Type XVII RTKs: ROS receptors","Syk family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type XI RTKs: TAM (TYR
O3-","AXL- and MER-TK) receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XII RTKs: TIE family of angiopoietin receptors","Type I RTKs: ErbB (epidermal growth factor) receptor fa
mily","MLK subfamily","Type II receptor serine/threonine kinases","Other PEK family kinases","Type V RTKs: FGF (fibroblast growth factor) receptor family","TESK subfamily","Type II RTKs: Insulin recep
tor family","Type XVI RTKs: DDR (collagen receptor) family","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","TAK1 subfamily","Type IV RTKs: VEGF (vascular endothelial growth factor) r
eceptor family","Meta subfamily","LZK subfamily","Ack family","HH498 subfamily","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type IX RTKs: MuSK"}

> <pathway_reactome>
{"Neuronal System",Metabolism,Disease,"Cellular responses to external stimuli","Immune System","Developmental Biology","Signal Transduction","Cell Cycle","Programmed Cell Death","Circadian Clock","Gen
e expression (Transcription)","Vesicle-mediated transport","Cell-Cell communication","Extracellular matrix organization","Metabolism of RNA","Metabolism of proteins",Autophagy,Hemostasis,"Transport of
 small molecules","Transmission across Chemical Synapses","Metabolism of lipids","Diseases of signal transduction by growth factor receptors and second messengers","Cellular responses to stress","Cyto
kine Signaling in Immune system","Innate Immune System","Nervous system development","Signaling by Receptor Tyrosine Kinases","Infectious disease","Signaling by GPCR",Mitotic,Apoptosis,"Signaling by H
ippo","Signaling by Non-Receptor Tyrosine Kinases","MAPK family signaling cascades","RNA Polymerase II Transcription","Membrane Trafficking","Intracellular signaling by second messengers","Cell juncti
on organization","Non-integrin membrane-ECM interactions","rRNA processing","Signaling by NODAL","Unfolded Protein Response (UPR)","Disorders of Developmental Biology","Signaling by Rho GTPases",Macro
autophagy,"Signaling by WNT","Cell surface interactions at the vascular wall","ECM proteoglycans","Ion channel transport","Adaptive Immune System","Signaling by Hedgehog","MTOR signalling","Neurotrans
mitter receptors and postsynaptic signal transmission","Phospholipid metabolism","Oncogenic MAPK signaling","Cellular Senescence","Interferon Signaling","Toll-like Receptor Cascades","Axon guidance","
Signaling by FGFR","Leishmania infection","GPCR downstream signalling","Sphingolipid metabolism","GPCR ligand binding","Mitotic G1 phase and G1/S transition","Caspase activation via extrinsic apoptoti
c signalling pathway","HIV Infection","Signaling by Interleukins","Signaling by PTK6","Signaling by KIT in disease","Signaling by NTRKs","Signaling by Insulin receptor","Signaling by VEGF","Mitotic G2
-G2/M phases","M Phase","Signaling by PDGFR in disease","MAPK1/MAPK3 signaling","Generic Transcription Pathway","SARS-CoV Infections","Signaling by TGF-beta Receptor Complex in Cancer","Influenza Infe
ction","Signaling by FGFR in disease","trans-Golgi Network Vesicle Budding","DAG and IP3 signaling","Cell-extracellular matrix interactions","PIP3 activates AKT signaling","Neutrophil degranulation","
rRNA processing in the nucleus and cytosol","Regulation of lipid metabolism by PPARalpha","Regulation of signaling by NODAL","IRE1alpha activates chaperones","Disorders of Nervous System Development",
"Signaling by NOTCH1 in Cancer","RHO GTPase Effectors","Selective autophagy","Beta-catenin independent WNT signaling","Signaling by MST1","Signaling by ERBB2","Apoptotic execution phase","Stimuli-sens
ing channels","Signaling by SCF-KIT","TCR signaling","Hedgehog 'on' state","mTORC1-mediated signalling","Activation of NMDA receptors and postsynaptic events","PI Metabolism","Signaling by RAS mutants
","Oxidative Stress Induced Senescence","Interferon alpha/beta signaling","Toll Like Receptor 5 (TLR5) Cascade","Semaphorin interactions","Signaling by FGFR4","Parasite infection","G alpha (i) signall
ing events","Sphingolipid de novo biosynthesis","RET signaling","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","G1 Phase","Caspase activation via Dependence Receptors
 in the absence of ligand","EPH-Ephrin signaling","Host Interactions of HIV factors","Interleukin-2 family signaling","PTK6 Down-Regulation","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA)
","Insulin receptor signalling cascade","VEGFA-VEGFR2 Pathway","G2/M Transition","Mitotic Prophase","Drug resistance of PDGFR mutants","RAF/MAP kinase cascade","G alpha (q) signalling events","Antivir
al mechanism by IFN-stimulated genes","Transcriptional Regulation by TP53","Signaling by NTRK3 (TRKC)","SARS-CoV-1 Infection","Loss of Function of SMAD2/3 in Cancer","NS1 Mediated Effects on Host Path
ways","Signaling by FGFR1 in disease","Golgi Associated Vesicle Biogenesis","Signaling by FGFR2 in disease","CaM pathway","Regulation of cytoskeletal remodeling and cell spreading by IPP complex compo
nents","Negative regulation of the PI3K/AKT network","Toll Like Receptor 2 (TLR2) Cascade","Major pathway of rRNA processing in the nucleolus and cytosol","PTK6 promotes HIF1A stabilization","PPARA ac
tivates gene expression","Toll Like Receptor 4 (TLR4) Cascade","Transcriptional Regulation by VENTX","VEGF ligand-receptor interactions","PTEN Regulation","Signaling by FGFR3 in disease","Pervasive de
velopmental disorders","Transcriptional regulation by RUNX1","Signaling by NOTCH1 HD+PEST Domain Mutants in Cancer","RHO GTPases activate CIT","HIV Life Cycle",Mitophagy,"Ca2+ pathway","Downregulation
 of ERBB2 signaling","Apoptotic cleavage of cellular proteins","Mitotic Metaphase and Anaphase","L1CAM interactions","Generation of second messenger molecules","Signaling by ROBO receptors","Post NMDA
 receptor activation events","Synthesis of PIPs at the plasma membrane","Signaling downstream of RAS mutants","Regulation of IFNA signaling","MyD88 cascade initiated on plasma membrane","Sema4D in sem
aphorin signaling","Negative regulation of FGFR4 signaling","Leishmania phagocytosis","Visual phototransduction","CRMPs in Sema3A signaling","Amine ligand-binding receptors","Anti-inflammatory respons
e favouring Leishmania parasite infection","Cyclin D associated events in G1","EPHA-mediated growth cone collapse","EPHB-mediated forward signaling","The role of Nef in HIV-1 replication and disease p
athogenesis","Interleukin-2 signaling","Dasatinib-resistant KIT mutants","Signalling to ERK5","IRS-mediated signalling","Centrosome maturation","Nuclear Envelope Breakdown","Imatinib-resistant PDGFR m
utants","Activation of TRKA receptors","Signalling to ERKs","Gastrin-CREB signalling pathway via PKC and MAPK","ISG15 antiviral mechanism","Regulation of TP53 Activity","Nucleotide-like (purinergic) r
eceptors","Activated NTRK3 signals through PI3K","SARS-CoV-1 Genome Replication and Transcription","SMAD2/3 Phosphorylation Motif Mutants in Cancer","Inhibition of PKR","FGFR1 mutant receptor activati
on","FGFR2 mutant receptor activation","Calmodulin induced events",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Toll Like Receptor TLR6:TLR2 Cascade","MyD88-independent TLR4 cascade","VEGF binds 
to VEGFR leading to receptor dimerization","Regulation of PTEN stability and activity","Signaling by FGFR3 point mutants in cancer","Loss of function of MECP2 in Rett syndrome","Ephrin signaling","RUN
X1 regulates transcription of genes involved in BCR signaling","Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants","Late Phase of HIV Life Cycle","VEGFR2 mediated cell proliferation","Downstream
 signaling of activated FGFR4","Negative regulation of MAPK pathway","Receptor Mediated Mitophagy","Interleukin-15 signaling","Mitotic Anaphase","Recycling pathway of L1","Role of ABL in ROBO-SLIT sig
naling","TP53 Regulates Transcription of DNA Repair Genes","CREB1 phosphorylation through NMDA receptor-mediated activation of RAS signaling","MAP kinase activation","Sema4D induced cell migration and
 growth-cone collapse","Spry regulation of FGF signaling","FCGR3A-mediated phagocytosis","The phototransduction cascade","Serotonin receptors","ADORA2B mediated anti-inflammatory cytokines production"
,"Nef and signal transduction","FCGR3A-mediated IL10 synthesis","PI3K Cascade","Recruitment of mitotic centrosome proteins and complexes","Activation of NIMA Kinases NEK9",NEK6,NEK7,"NGF-independant T
RKA activation","Prolonged ERK activation events","EGFR Transactivation by Gastrin","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Regulation of TP53
 Activity through Phosphorylation","P2Y receptors","Replication of the SARS-CoV-1 genome","Signalling to RAS","Signaling by activated point mutants of FGFR1","Activated point mutants of FGFR2","PKA-me
diated phosphorylation of CREB","MyD88:MAL(TIRAP) cascade initiated on plasma membrane","TRIF(TICAM1)-mediated TLR4 signaling","FGFR3 mutant receptor activation","Loss of proteins required for interph
ase microtubule organization from the centrosome","Loss of phosphorylation of MECP2 at T308","Activation of RAC1 downstream of NMDARs","Regulation of TP53 Expression and Degradation","Activation of AM
PK downstream of NMDARs","Transcription of the HIV genome","FRS-mediated FGFR4 signaling","Negative feedback regulation of MAPK pathway","Sema4D mediated inhibition of cell attachment and migration","
Separation of Sister Chromatids","RSK activation","MAPK targets/ Nuclear events mediated by MAP kinases","activated TAK1 mediates p38 MAPK activation",Inactivation,"recovery and regulation of the phot
otransduction cascade","ARMS-mediated activation","Nef Mediated CD4 Down-regulation","p38MAPK events","PKA activation","JNK (c-Jun kinases) phosphorylation and  activation mediated by activated human 
TAK1","TRAF6-mediated induction of TAK1 complex within TLR4 complex","IKK complex recruitment mediated by RIP1","Signaling by activated point mutants of FGFR3","Loss of Nlp from mitotic centrosomes","
Regulation of TP53 Degradation","HIV Transcription Elongation","Activation of the AP-1 family of transcription factors","CREB phosphorylation","Tat-mediated elongation of the HIV-1 transcript","Format
ion of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"AST 487",630124-46-8,630124468,AST-487,AST487,NVP-AST487,NVPAST487,UNII-W34UO2M4T6,UNIIW34UO2M4T6,W34UO2M4T6,C26H30F3N7O2,"NVP-AST 487","NVPAST 487",NVP-AST-487,Kinome_3855,Kinome3855,Kinome-3855,"K
inome 3855",cc-640,cc640,AST-48,AST48,CHEMBL574738,GTPL5661,SCHEMBL1684259,BDBM31085,AST-487/AST487,AST487/AST487,DTXSID70212239,SYN1210,cid_11409972,cid11409972,cid-11409972,"cid 11409972",BCP2158,T4
053}

> <pdid>
PD012708

> <targets>
{c-Kit,RET,FLT4,KDR,Bcr-Abl,FLT3,VEGFR}

> <classes>
{Angiogenesis,Apoptosis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{11409972}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -2.5795   -7.5040    0.0000 I   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1932   -3.0130    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 S   0  0
    1.3015   -2.2494    0.0000 O   0  0
    2.6016   -2.9971    0.0000 O   0  0
    1.3070   -5.2506    0.0000 C   0  0
    2.6081   -5.9988    0.0000 C   0  0
    2.6116   -7.4996    0.0000 C   0  0
    1.3141   -8.2523    0.0000 O   0  0
    3.9127   -8.2477    0.0000 C   0  0
    3.9162   -9.7477    0.0000 O   0  0
   -0.0778   -5.1866    0.0000 C   0  0
    0.6747   -6.4843    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
  9 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22503

> <plate>
PLATE 007

> <well>
E2

> <supplier_cmpd_name>
Refametinib

> <ctcr_id>
1882

> <supplier_cmpd_id>
T6636

> <smiles>
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C3(CC(O)CO)CC3

> <pd_targets>
{MAP2K2,MAP2K1}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","STE protein kinase STE7 family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases","STE7 family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signalling to ERKs","Prolonged ERK activation events","Frs2-mediated activation"}

> <broad_targets>
{MAP2K1,MAP2K2}

> <broad_moa>
{"MEK inhibitor"}

> <synonyms>
{Refametinib,923032-37-5,923032375,RDEA119,"RDEA 119","BAY 869766",UNII-JPX07AFM0N,UNIIJPX07AFM0N,JPX07AFM0N,BAY-869766,BAY869766,"BAY 8697661","Refametinib (RDEA119, Bay 86-9766)","Refametinib (RDEA1
19, Bay 869766)","BAY 86-9766","Refametinib (INN)",RDEA-119,3e8n,"Refametinib; RDEA119","Refametinib (RDEA119)",SCHEMBL,T6636}

> <pdid>
PD011148

> <targets>
{MEK}

> <classes>
{MAPK/ERK Pathway}

> <pubchem_cids>
{44182295}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 46 51  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.5018    3.7420    0.0000 C   0  0
   -6.5068    5.2419    0.0000 O   0  0
   -7.7993    2.9876    0.0000 N   0  0
   -9.1017    3.7333    0.0000 C   0  0
  -10.3996    2.9813    0.0000 C   0  0
  -11.6999    3.7292    0.0000 C   0  0
  -13.0000    2.9793    0.0000 O   0  0
  -14.2999    3.7295    0.0000 C   0  0
  -15.6004    2.9819    0.0000 C   0  0
  -16.8980    3.7343    0.0000 C   0  0
  -16.8953    5.2343    0.0000 C   0  0
  -18.1952    5.9845    0.0000 N   0  0
  -19.4952    5.2346    0.0000 C   0  0
  -19.4954    3.7346    0.0000 O   0  0
  -20.7952    5.9847    0.0000 C   0  0
  -21.5452    7.1505    0.0000 C   0  0
  -20.0452    7.1506    0.0000 C   0  0
  -22.0953    5.2343    0.0000 C   0  0
  -22.0950    3.7343    0.0000 O   0  0
  -23.3955    5.9840    0.0000 N   0  0
  -24.6953    5.2337    0.0000 C   0  0
  -25.9959    5.9812    0.0000 C   0  0
  -27.2935    5.2287    0.0000 C   0  0
  -27.2906    3.7287    0.0000 C   0  0
  -28.5882    2.9761    0.0000 F   0  0
  -25.9901    2.9812    0.0000 C   0  0
  -24.6925    3.7337    0.0000 C   0  0
  -15.5948    5.9819    0.0000 C   0  0
  -15.5921    7.4819    0.0000 F   0  0
  -14.2972    5.2295    0.0000 C   0  0
  -11.7023    5.2292    0.0000 C   0  0
  -10.4045    5.9813    0.0000 C   0  0
   -9.1042    5.2334    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 28  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 34  1  0
 24 41  1  0
 41 42  1  0
 41 43  2  0
 43 21  1  0
 19 44  2  0
 44 45  1  0
 45 46  2  0
 46 17  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22504

> <plate>
PLATE 007

> <well>
E3

> <supplier_cmpd_name>
Golvatinib

> <ctcr_id>
2506

> <supplier_cmpd_id>
T6517

> <smiles>
CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3

> <pd_targets>
{KDR,MET}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type X RTKs: HGF
 (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Developmental Biology","Signaling by Receptor Tyrosine Kinases","Nervous system development","Signaling by VEGF","Axon guidance","VEGFA-VEGFR2 Pathway","Semaphorin interactions
","VEGFR2 mediated cell proliferation","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{KDR,MET}

> <broad_moa>
{"VEGFR inhibitor"}

> <synonyms>
{Golvatinib,928037-13-2,928037132,"Golvatinib (E7050)",E-7050,E7050,UNII-516Z3YP58E,UNII516Z3YP58E,516Z3YP58E,"Golvatinib (USAN)","Golvatinib (USAN:INN)",E7050;Golvatinib,GolvatinibE7050),"E 7050",cc-
653,cc653,GTPL7956,SCHEMBL1727298,CHEMBL3039525,DTXSID40239155,EX-,EX,T6517,S2859}

> <pdid>
PD010544

> <targets>
{c-Met,VEGFR}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{16118392}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 45 48  0  0  0  0            999 V2000
    7.7999   -3.0121    0.0000 C   0  0
    9.0950   -3.7689    0.0000 N   0  0
    9.0867   -5.2697    0.0000 C   0  0
   10.3832   -6.0242    0.0000 N   0  0
   10.3780   -7.5242    0.0000 C   0  0
    9.0764   -8.2697    0.0000 C   0  0
    7.7800   -7.5152    0.0000 C   0  0
    7.7850   -6.0152    0.0000 C   0  0
    6.4863   -5.2630    0.0000 C   0  0
    5.1851   -6.0107    0.0000 N   0  0
    3.8864   -5.2585    0.0000 C   0  0
    3.8915   -3.7585    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -5.1065    0.0000    0.0000 O   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2935   -3.7495    0.0000 N   0  0
    1.2883   -5.2495    0.0000 C   0  0
    2.5847   -6.0040    0.0000 C   0  0
    2.5795   -7.5048    0.0000 C   0  0
    1.2784   -8.2511    0.0000 F   0  0
    3.8762   -8.2589    0.0000 F   0  0
    2.5751   -9.0048    0.0000 F   0  0
   10.3984   -3.0249    0.0000 S   0  0
   11.7015   -2.2818    0.0000 C   0  0
   10.4067   -1.5249    0.0000 O   0  0
   11.6935   -3.7816    0.0000 O   0  0
   18.0995   -6.0026    0.0000 O   0  0
   18.0999   -4.5026    0.0000 S   0  0
   19.3995   -3.7534    0.0000 O   0  0
   19.3986   -5.2532    0.0000 O   0  0
   16.8002   -3.7522    0.0000 C   0  0
   16.8002   -2.2522    0.0000 C   0  0
   15.5011   -1.5022    0.0000 C   0  0
   14.2021   -2.2522    0.0000 C   0  0
   14.2021   -3.7522    0.0000 C   0  0
   15.5012   -4.5022    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 18  1  0
 23 24  2  0
 24 15  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 11  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
 36 37  1  0
 37 38  2  0
 37 39  2  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22505

> <plate>
PLATE 007

> <well>
E4

> <supplier_cmpd_name>
PF-562271 besylate

> <ctcr_id>
2470

> <supplier_cmpd_id>
T6177

> <smiles>
CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O.O[S](=O)(=O)c5ccccc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{939791-38-5,939791385,PF-00562271,PF00562271,"PF-562271 besylate","PF562271 besylate","PF-562271 (besylate)","PF562271 (besylate)","939791-38-5 (besylate)","939791385 (besylate)","PF 562271","PF-5622
71 benzenesulfonate","PF562271 benzenesulfonate",CHEMBL2430359,"PF-562271 (benzesulfonate salt)","PF562271 (benzesulfonate salt)",cc-23,cc23,UNII-FK2M84H8UI,UNIIFK2M84H8UI,FK2M84H8UI,"PF-562271 benzes
ulfonate","PF562271 benzesulfonate",SCHEMBL,T6177,S2672}

> <pdid>

> <targets>
{FAK,Pyk2}

> <classes>
{Angiogenesis,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{16118986}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 O   0  0
   -3.8994   -3.7478    0.0000 C   0  0
   -5.1981   -2.9955    0.0000 C   0  0
   -6.4993   -3.7432    0.0000 N   0  0
   -7.7984   -2.9933    0.0000 C   0  0
   -9.0975   -3.7433    0.0000 C   0  0
   -9.0975   -5.2433    0.0000 C   0  0
   -7.7985   -5.9933    0.0000 C   0  0
   -6.4994   -5.2433    0.0000 C   0  0
  -10.3972   -5.9936    0.0000 C   0  0
  -10.5331   -7.4746    0.0000 N   0  0
  -11.9998   -7.7886    0.0000 O   0  0
  -12.7510   -6.4912    0.0000 C   0  0
  -11.7489   -5.3750    0.0000 C   0  0
  -12.2145   -3.9491    0.0000 C   0  0
  -13.6821   -3.6393    0.0000 C   0  0
  -14.6842   -4.7554    0.0000 C   0  0
  -14.2187   -6.1814    0.0000 C   0  0
  -16.1519   -4.4456    0.0000 F   0  0
   -1.2990   -5.2500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  6  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
  9 31  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22506

> <plate>
PLATE 007

> <well>
E5

> <supplier_cmpd_name>
Ocaperidona

> <ctcr_id>
12236

> <supplier_cmpd_id>
T3497

> <smiles>
Cc1cccn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C

> <pd_targets>
{HTR1D,HTR1B,HTR1A,DRD2,DRD3}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors","Dopamine receptors"}

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor antagonist"}

> <synonyms>
{Ocaperidone,129029-23-8,129029238,UNII-26HUS7139V,UNII26HUS7139V,Ocaperidona,R79598,26HUS7139V,"R 79598",Ocaperidonum,"Ocaperidonum (INN-Latin)","Ocaperidonum (INNLatin)","Ocaperidona (INN-Spanish)",
"Ocaperidona (INNSpanish)","Ocaperidone (USAN)","Ocaperidone (USAN:INN:BAN)",ACMC-20bqdk,ACMC20bqdk,GTPL46,SCHEMBL122321,CHEMBL210461,T3497}

> <pdid>
PD047964

> <targets>
{D2}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{71351}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 36  0  0  0  0            999 V2000
    3.1476   -0.7184    0.0000 O   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5244    2.0171    0.0000 C   0  0
    2.2987    3.5009    0.0000 C   0  0
    3.4681    4.4402    0.0000 C   0  0
    3.2395    5.9227    0.0000 C   0  0
    1.8413    6.4659    0.0000 C   0  0
    1.6126    7.9484    0.0000 F   0  0
    0.6718    5.5266    0.0000 C   0  0
   -0.7283    6.0672    0.0000 N   0  3
   -1.8965    5.1263    0.0000 O   0  0
   -0.9596    7.5493    0.0000 O   0  5
    0.9004    4.0442    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 N   0  0
   -2.5283    2.0123    0.0000 C   0  0
   -2.3073    3.4959    0.0000 O   0  0
   -3.9246    1.4620    0.0000 C   0  0
   -5.0993    2.3948    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
    1.3993   -2.9127    0.0000 C   0  0
    0.5521   -4.1515    0.0000 C   0  0
    1.1982   -5.5053    0.0000 C   0  0
    0.3489   -6.7417    0.0000 C   0  0
   -1.1465   -6.6245    0.0000 C   0  0
   -1.9957   -7.8609    0.0000 F   0  0
   -1.7926   -5.2708    0.0000 C   0  0
   -3.2886   -5.1504    0.0000 N   0  3
   -3.9329   -3.7958    0.0000 O   0  0
   -4.1400   -6.3854    0.0000 O   0  5
   -0.9434   -4.0343    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14  5  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  2  0
 34 25  1  0
M  CHG  4  11   1  13  -1  31   1  33  -1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22507

> <plate>
PLATE 007

> <well>
E6

> <supplier_cmpd_name>
VLX1570

> <ctcr_id>
13525

> <supplier_cmpd_id>
T4067

> <smiles>
O=C1/C(=C/c2ccc(F)c([N+](=O)[O-])c2)/CN(C(=O)C=C)CC/C/1=C\c1ccc(F)c([N+](=O)[O-])c1

> <pd_targets>
{USP14}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CA clan","Cysteine protease C19 family"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CA: Cysteine (C) Peptidases","C19: Ubiquitin-specific protease"}

> <pathway_reactome>
{"Metabolism of proteins","Post-translational protein modification",Deubiquitination,"Ub-specific processing proteases"}

> <broad_targets>
{}

> <broad_moa>
{"deubiquitinase inhibitor"}

> <synonyms>
{VLX1570,UNII-K6067N5M6N,UNIIK6067N5M6N,K6067N5M6N,1431280-51-1,1431280511,VLX-1570,CHEMBL4441423,SCHEMBL17873944,EX-A2408,EXA2408,s8288,ZINC207260782,CCG-269441,CCG269441,CS-5402,CS5402,HY-12471,HY12
471,1956378-23-6,1956378236,T4067}

> <pdid>
PD053937

> <targets>
{DUB,Deubiquitinase}

> <classes>
{Ubiquitination,Cell Cycle/DNA Damage}

> <pubchem_cids>
{71523377}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 69 77  0  0  1  0            999 V2000
   10.3957   -6.8048    0.0000 C   0  0
    9.0097   -6.2310    0.0000 C   0  0
    7.8202   -7.1448    0.0000 C   0  0
    8.8126   -4.7432    0.0000 C   0  0  1  0  0  0
    7.4265   -4.1676    0.0000 C   0  0
    7.2325   -2.6802    0.0000 O   0  0
    6.2365   -5.0779    0.0000 N   0  0
    6.2662   -6.5598    0.0000 C   0  0
    4.8668   -7.0842    0.0000 C   0  0
    3.7838   -8.1353    0.0000 C   0  0
    5.2274   -8.5362    0.0000 C   0  0
    3.9467   -5.8897    0.0000 C   0  0
    4.8092   -4.6676    0.0000 C   0  0  1  0  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -0.7962    4.3860    0.0000 F   0  0
    1.1509    2.6328    0.0000 F   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -5.0577    5.3936    0.0000 C   0  0
   -4.4498    6.7650    0.0000 C   0  0
   -5.3334    7.9771    0.0000 C   0  0
   -6.8250    7.8180    0.0000 C   0  0
   -7.4329    6.4467    0.0000 C   0  0
   -6.5493    5.2345    0.0000 C   0  0
   -7.4372    9.1865    0.0000 N   0  0
   -6.3240   10.1919    0.0000 C   0  0
   -5.0238    9.4440    0.0000 N   0  0
   -6.4833   11.6842    0.0000 C   0  0  2  0  0  0
   -7.0169   12.8663    0.0000 C   0  0  1  0  0  0
   -8.1348   13.6797    0.0000 C   0  0
   -7.6139   14.9558    0.0000 C   0  0
   -6.5809   14.2144    0.0000 C   0  0  2  0  0  0
   -5.1860   14.3170    0.0000 C   0  0
   -5.9735   12.8853    0.0000 N   0  0
   -4.4695   12.8438    0.0000 C   0  0
   -3.7552   11.5248    0.0000 O   0  0
   -3.6836   14.1224    0.0000 C   0  0  2  0  0  0
   -4.3956   15.4436    0.0000 C   0  0
   -3.6087   16.7206    0.0000 C   0  0
   -5.8950   15.4870    0.0000 C   0  0
   -2.1833   14.0820    0.0000 N   0  0
   -1.3974   15.3606    0.0000 C   0  0
   -2.1117   16.6796    0.0000 O   0  0
    0.1029   15.3202    0.0000 O   0  0
    0.8884   16.5981    0.0000 C   0  0
   10.0047   -3.8314    0.0000 N   0  0
   11.3907   -4.4070    0.0000 C   0  0
   11.5847   -5.8944    0.0000 O   0  0
   12.5828   -3.4951    0.0000 O   0  0
   13.9681   -4.0704    0.0000 C   0  0
   16.4696    2.0848    0.0000 C   0  0
   17.7689    2.8344    0.0000 C   0  0
   19.0681    2.0848    0.0000 O   0  0
   17.7689    4.3344    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  9  1  0
  9 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  1
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 21  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 25  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
 40 41  2  0
 41 42  1  0
 42 36  1  0
 43 41  1  6
 43 44  1  0
 44 45  1  1
 45 46  1  0
 47 46  1  6
 47 48  1  0
 48 44  1  0
 47 49  1  0
 49 43  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 52 56  1  6
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
  4 61  1  1
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22508

> <plate>
PLATE 007

> <well>
E7

> <supplier_cmpd_name>
Ledipasvir acetone

> <ctcr_id>
11829

> <supplier_cmpd_id>
T4203

> <smiles>
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc([nH]1)c1cc2c(cc1)c1c(C2(F)F)cc(cc1)c1cc2c(cc1)nc([nH]2)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C

> <pd_targets>
{NS5A}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Ledipasvir acetone",1441674-54-9,1441674549,"1441674 54 9","Ledipasvir (acetone)","Ledipasvir acetone solvate",UNII-3J78ET35HX,UNII3J78ET35HX,"UNII 3J78ET35HX",3J78ET35HX,"Ledipasvir acetonate (JAN)
",EX-A1089,EXA1089,"EX A1089",HY-15,HY15,T4203}

> <pdid>
PD009401

> <targets>
{HCV}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{78357793}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 35  0  0  1  0            999 V2000
    2.5944   -6.0070    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0  2  0  0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 N   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -2.6012   -3.0008    0.0000 N   0  0
   -3.9020   -3.7494    0.0000 C   0  0
   -3.9072   -5.2494    0.0000 C   0  0
   -5.2089   -5.9949    0.0000 C   0  0
   -6.5053   -5.2405    0.0000 C   0  0
   -6.5001   -3.7405    0.0000 C   0  0
   -5.1985   -2.9950    0.0000 C   0  0
   -5.2141   -7.4949    0.0000 Cl  0  0
   -2.6108   -6.0040    0.0000 F   0  0
    2.5972    1.5031    0.0000 O   0  0
    2.5951    3.0031    0.0000 C   0  0
    7.7905   -6.0071    0.0000 C   0  0
   10.2911   -2.2459    0.0000 Cl  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 15 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 14  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 24 28  1  0
 23 29  1  0
 12 30  1  0
 30 31  1  0
  4 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22509

> <plate>
PLATE 007

> <well>
E8

> <supplier_cmpd_name>
AZD3759 hydrochloride

> <ctcr_id>
11557

> <supplier_cmpd_id>
T4249

> <smiles>
C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C.Cl

> <pd_targets>
{SRC,EGFR,ERBB2,ERBB3,ERBB4,KCNH2,KDR,DRD2}

> <pathway_gtopdb>
{Enzyme,"Ion channel","Membrane receptor",Kinase,"Voltage-gated ion channel","Family A G protein-coupled receptor","Protein Kinase","Potassium channels","Small molecule receptor (family A GPCR)","TK p
rotein kinase group","Voltage-gated potassium channel","Monoamine receptor","Tyrosine protein kinase Src family","Tyrosine protein kinase EGFR family","Tyrosine protein kinase VEGFR family","Dopamine 
receptor"}

> <pathway_chembl>
{Receptors,"Ion channels","Catalytic receptors","Voltage-gated ion channels","G protein-coupled receptors","Receptor kinases","Potassium channels","Dopamine receptors","TK: Tyrosine kinase","Voltage-g
ated potassium channels","Non-receptor tyrosine kinases (nRTKs)","Receptor tyrosine kinases (RTKs)","Src family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Type I RTKs:
 ErbB (epidermal growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Muscle contraction","Signaling by Receptor Tyrosine Kinases","Cardiac conduction","Signaling by GPCR","Signaling by NTRKs","Phase 3 - rapid repolarisation","Signaling by VEGF",
"GPCR ligand binding","GPCR downstream signalling","Signaling by NTRK1 (TRKA)","VEGFA-VEGFR2 Pathway","Class A/1 (Rhodopsin-like receptors)","G alpha (q) signalling events","Signalling to ERKs","VEGFR
2 mediated cell proliferation","Amine ligand-binding receptors","Gastrin-CREB signalling pathway via PKC and MAPK","Signalling to RAS","Dopamine receptors","EGFR Transactivation by Gastrin","p38MAPK e
vents"}

> <broad_targets>
{EGFR}

> <broad_moa>
{"EGFR inhibitor"}

> <synonyms>
{"ZD3759 HYDROCHLORID",UNII-05Z3WK3SO6,UNII05Z3WK3SO6,05Z3WK3SO6,1626387-81-2,1626387812,"AZD3759 hydrochloride","AZD-3759 hydrochloride","Zorifertinib HCl",SCHEMBL16009548}

> <pdid>
PD012284

> <targets>
{EGFR,"EGFR (exon 19De)","EGFR (L858R)","EGFR (wt)"}

> <classes>
{Angiogenesis,"JAK/STAT signaling","Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{78322366}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 47  0  0  0  0            999 V2000
    5.2521   -4.3116    0.0000 S   0  0
    4.6589   -2.9478    0.0000 C   0  0
    5.7489   -1.9359    0.0000 N   0  0
    7.0504   -2.6816    0.0000 C   0  0
    6.7434   -4.1499    0.0000 C   0  0
    7.7496   -5.2599    0.0000 C   0  0
    8.7569   -6.3713    0.0000 N   0  0
    8.4194   -2.0667    0.0000 C   0  0
    8.6813   -0.5948    0.0000 C   0  0
   10.0920   -0.0848    0.0000 C   0  0
   11.2390   -1.0515    0.0000 C   0  0
   10.9752   -2.5282    0.0000 C   0  0
    9.5646   -3.0381    0.0000 C   0  0
   12.6496   -0.5416    0.0000 F   0  0
    3.1905   -2.6376    0.0000 N   0  0
    2.1885   -3.7539    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 N   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 N   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
   -6.4915   -3.7597    0.0000 C   0  0
   -6.4870   -5.2605    0.0000 C   0  0
   -5.1855   -6.0062    0.0000 O   0  0
   -7.7840   -6.0157    0.0000 N   0  0
   -8.1252   -7.4393    0.0000 C   0  0
   -9.5747   -7.0533    0.0000 C   0  0
   -9.1888   -5.6038    0.0000 C   0  0
  -10.8726   -7.8054    0.0000 O   0  0
    0.0000    3.0000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.6065    0.0000    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    5.8528    1.3033    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 24  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 33  1  0
 35 37  1  0
 20 38  1  0
 19 39  2  0
 39 40  1  0
 40 17  2  0
 40 41  1  0
 41 42  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22510

> <plate>
PLATE 007

> <well>
E9

> <supplier_cmpd_name>
GLPG1690

> <ctcr_id>
11830

> <supplier_cmpd_id>
T4041

> <smiles>
s1c(nc(c1C#N)c1ccc(cc1)F)N(C)c1n2c(c(cc(c2)N2CCN(CC2)CC(=O)N2CC(C2)O)C)nc1CC

> <pd_targets>
{ENPP2,GSC2,KCNH2}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Phosphodiesterase,Transferase,"Voltage-gated ion channel","Potassium channels","Voltage-gated potassium channel"}

> <pathway_chembl>
{Enzymes,"Ion channels","LPA synthesis","Voltage-gated ion channels","Potassium channels","Voltage-gated potassium channels"}

> <pathway_reactome>
{Metabolism,"Muscle contraction","Metabolism of vitamins and cofactors","Cardiac conduction","Metabolism of water-soluble vitamins and cofactors","Phase 3 - rapid repolarisation","Vitamin B5 (pantothe
nate) metabolism"}

> <broad_targets>
{}

> <broad_moa>
{"autotaxin inhibitor"}

> <synonyms>
{Ziritaxestat,GLPG-1690,GLPG1690,1628260-79-6,1628260796,CHEMBL3828074,UNII-I02418V13W,UNIII02418V13W,I02418V13W,Ziritaxestatn,"Ziritaxestat (USAN/INN)",GLPG-1690(Ziritaxestat),GLPG1690(Ziritaxestat),
"Ziritaxestat (GLPG1690)",GTPL9561,SCHEMBL16051264,BCP20895,EX-A1646,EXA1646,BDBM50187686,MFCD31544330,s,T4041}

> <pdid>
PD057961

> <targets>
{autotaxin,Phosphodiesterase (PDE)}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{90420193}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 41  0  0  1  0            999 V2000
    6.4897   -5.2632    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0  2  0  0  0
    3.8912   -5.2578    0.0000 N   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 C   0  0
    2.5983    3.0004    0.0000 C   0  0
    3.8975    2.2511    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.3204   -8.0102    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    6.4833   -9.7656    0.0000 C   0  0  1  0  0  0
    5.1807  -10.5111    0.0000 C   0  0
    3.8834   -9.7566    0.0000 C   0  0
    2.5815  -10.5016    0.0000 O   0  0
    3.8868   -8.7566    0.0000 O   0  0
    7.7815  -10.5187    0.0000 C   0  0
    9.0819   -9.7710    0.0000 O   0  0
    7.7794  -12.0195    0.0000 C   0  0
    9.0776  -12.7726    0.0000 O   0  0
    9.0755  -14.2734    0.0000 C   0  0
   10.3719  -15.0280    0.0000 C   0  0
   11.6735  -14.2826    0.0000 F   0  0
   10.3667  -16.5280    0.0000 C   0  0
   11.6631  -17.2825    0.0000 F   0  0
    9.0651  -17.2735    0.0000 C   0  0
    7.7687  -16.5190    0.0000 C   0  0
    6.4670  -17.2645    0.0000 F   0  0
    7.7738  -15.0190    0.0000 C   0  0
    6.4774  -14.2646    0.0000 F   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  2 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 31  1  0
 39 40  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22511

> <plate>
PLATE 007

> <well>
E10

> <supplier_cmpd_name>
Emricasan

> <ctcr_id>
11832

> <supplier_cmpd_id>
T6826

> <smiles>
C[C@H](NC(=O)C(=O)Nc1c(cccc1)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F

> <pd_targets>
{CASP8,CASP3,CASP1,CASP10,CASP12,CASP14,CASP2,CASP4,CASP5,CASP6,CASP7,CASP9}

> <pathway_gtopdb>
{Enzyme,Protease,"Cysteine protease","Cysteine protease CD clan","Cysteine protease C14 family","Cysteine protease C14A subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","CD: Cysteine (C) Peptidases","C14: Caspase"}

> <pathway_reactome>
{"Immune System","Programmed Cell Death","Innate Immune System",Apoptosis,"Toll-like Receptor Cascades","Intrinsic Pathway for Apoptosis","Toll Like Receptor 4 (TLR4) Cascade","Apoptotic factor-mediat
ed response","MyD88-independent TLR4 cascade","Cytochrome c-mediated apoptotic response","TRIF(TICAM1)-mediated TLR4 signaling","Activation of caspases through apoptosome-mediated cleavage","TRIF-medi
ated programmed cell death"}

> <broad_targets>
{CASP1,CASP3,CASP7}

> <broad_moa>
{"caspase inhibitor"}

> <synonyms>
{Emricasan,254750-02-2,254750022,IDN-6556,IDN6556,PF-03491390,PF03491390,UNII-P0GMS9N47Q,UNIIP0GMS9N47Q,"PF 03491390",P0GMS9N47Q,VAY785,C26H27F4N3O7,VAY-785,"IDN 6556","Emricasan (USAN:INN)","Emricasa
n (USAN/INN)",CHEMBL197672,GTPL6508,SCHEMBL3288801,DTXSID10180160,AMY36447,BCP07463,EX-A16,EXA16,T6826}

> <pdid>
PD051788

> <targets>
{Caspase,Influenza Virus}

> <classes>
{Apoptosis,Proteases/Proteasome,Anti-infection}

> <pubchem_cids>
{12000240}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 40 43  0  0  1  0            999 V2000
   -0.0034   -2.0001    0.0000 C   0  0
   -0.0049   -3.0001    0.0000 C   0  0  2  0  0  0
    1.2941   -3.7520    0.0000 N   0  0
    2.5951   -3.0038    0.0000 P   0  0
    2.5930   -4.5038    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8940   -3.7557    0.0000 O   0  0
    5.1951   -3.0075    0.0000 C   0  0
    6.4940   -3.7594    0.0000 C   0  0  1  0  0  0
    6.6272   -5.2407    0.0000 O   0  0
    8.0934   -5.5572    0.0000 C   0  0  1  0  0  0
    8.6995   -6.9301    0.0000 N   0  0
    7.7207   -8.0690    0.0000 C   0  0
    8.2215   -9.4829    0.0000 C   0  0
    9.6964   -9.7562    0.0000 C   0  0
   10.1972  -11.1701    0.0000 N   0  0
   10.6705   -8.6155    0.0000 N   0  0
   10.1697   -7.2016    0.0000 C   0  0
   11.1434   -6.0606    0.0000 O   0  0
    8.8475   -4.2605    0.0000 C   0  0
    9.7070   -5.4898    0.0000 F   0  0
    9.4416   -2.8832    0.0000 F   0  0
    7.8474   -3.1426    0.0000 C   0  0  2  0  0  0
    8.1551   -1.6745    0.0000 O   0  0
   -1.3059   -3.7483    0.0000 C   0  0
   -1.3080   -5.2483    0.0000 O   0  0
   -2.6048   -2.9964    0.0000 O   0  0
   -3.9059   -3.7446    0.0000 C   0  0
   -5.2048   -2.9927    0.0000 C   0  0
   -6.5063   -3.7386    0.0000 C   0  0
   -7.8029   -2.9845    0.0000 C   0  0
   -7.7982   -1.4845    0.0000 C   0  0
   -6.4968   -0.7386    0.0000 C   0  0
   -5.2002   -1.4927    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 18  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 15  1  0
 29 30  1  1
  2 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 35  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22512

> <plate>
PLATE 007

> <well>
E11

> <supplier_cmpd_name>
Acelarin

> <ctcr_id>
11660

> <supplier_cmpd_id>
T4060

> <smiles>
C[C@H](NP(=O)(Oc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)C(=O)OCc1ccccc1

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"anticancer agent"}

> <synonyms>
{acelarin,840506-29-8,840506298,NUC-1031,NUC1031,UNII-XCL1K2T28K,UNIIXCL1K2T28K,XCL1K2T28K,CPF-31,CPF31,"Fosgemcitabine palabenamide, p(rs)-","Fosgemcitabine palabenamide, p(rs)","Acelarin (NUC-1031)"
,"Acelarin (NUC1031)",AcelarinNUC1031,CHEMBL3126004,SCHEMBL16769342,AMY38903,EX-A4416,EXA4416,s9649,CS-6147,CS6147,DB15057,SB16795,HY-100885,HY100885,"UNII-XCL1K2T28K c","UNIIXCL1K2T28K c",T4060,Acela
rin}

> <pdid>
PD048105

> <targets>
{DNA synthesis,DNA/RNA Synthesis}

> <classes>
{DNA Damage/DNA Repair,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11169170}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 35  0  0  0  0            999 V2000
    6.0788   -1.3780    0.0000 C   0  0
    5.6342    0.0546    0.0000 C   0  0
    7.0971   -0.2769    0.0000 C   0  0
    6.6534    1.1562    0.0000 C   0  0
    6.2088    2.5888    0.0000 O   0  0
    8.1173    0.8252    0.0000 N   0  0
    9.1366    1.9269    0.0000 C   0  0
   10.6004    1.5959    0.0000 C   0  0
    9.5823    0.4944    0.0000 F   0  0
   11.0451    0.1633    0.0000 F   0  0
   11.6197    2.6975    0.0000 C   0  0
   13.0828    2.3667    0.0000 F   0  0
   12.6379    3.7990    0.0000 F   0  0
   11.1751    4.1301    0.0000 F   0  0
    4.1703    0.3856    0.0000 C   0  0
    3.7257    1.8182    0.0000 O   0  0
    3.1510   -0.7161    0.0000 N   0  0
    1.6852   -0.3846    0.0000 C   0  0
    1.3514    1.0778    0.0000 C   0  0
    2.5242    2.0130    0.0000 O   0  0
    0.0000    1.7286    0.0000 N   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -2.4523    2.0983    0.0000 C   0  0
   -3.8856    1.6561    0.0000 C   0  0
   -4.2194    0.1937    0.0000 C   0  0
   -3.1198   -0.8265    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
   -1.5000   -2.8577    0.0000 C   0  0
   -0.7500   -4.1567    0.0000 C   0  0
    0.7500   -4.1567    0.0000 C   0  0
    1.5000   -2.8577    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 18  1  0
 33 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22513

> <plate>
PLATE 007

> <well>
F2

> <supplier_cmpd_name>
RO4929097

> <ctcr_id>
6991

> <supplier_cmpd_id>
T6274

> <smiles>
CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2c3ccccc13

> <pd_targets>
{APH1A,APH1B,NCSTN,PSEN1,PSEN2,PSENEN}

> <pathway_gtopdb>
{Enzyme,"Ion channel",Protease,"Other ion channel","Aspartic protease","Miscellaneous ion channel","Aspartic protease AD clan","Presenilin ER Ca2+ leak channel family","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{PSEN1}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{SCHEMBL457497,CHEMBL2138161,HMS3655E07,BCP02623,NCGC00389635-02,NCGC0038963502,AK175998,S1575,RO4929097}

> <pdid>
PD003498

> <targets>
{Gamma-secretase,"Beta Amyloid"}

> <classes>
{}

> <pubchem_cids>
{11351859}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 34  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.3114   -2.9665    0.0000 N   0  0
   -1.8032   -3.1233    0.0000 C   0  0
   -2.4133   -1.7530    0.0000 C   0  0
   -3.9040   -1.5957    0.0000 C   0  0
   -4.7856   -2.8092    0.0000 C   0  0
   -4.1755   -4.1795    0.0000 C   0  0
   -2.6837   -4.3363    0.0000 C   0  0
   -6.2774   -2.6524    0.0000 F   0  0
    0.6890   -4.0818    0.0000 C   0  0
    0.2235   -5.5086    0.0000 C   0  0
    1.2251   -6.6252    0.0000 O   0  0
   -1.2443   -5.8182    0.0000 O   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 C   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -2.6108    5.9949    0.0000 C   0  0
   -2.6160    7.4949    0.0000 C   0  0
   -1.3196    8.2494    0.0000 C   0  0
   -0.0180    7.5039    0.0000 C   0  0
   -0.0128    6.0039    0.0000 C   0  0
   -1.3092    5.2494    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9  5  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  2  3
 30 25  1  0
 30 21  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22514

> <plate>
PLATE 007

> <well>
F3

> <supplier_cmpd_name>
Setipiprant

> <ctcr_id>
12741

> <supplier_cmpd_id>
T3520

> <smiles>
C1CN(CC2=C1N(C3=C2C=C(C=C3)F)CC(=O)O)C(=O)C4=CC=CC5=CC=CC=C54

> <pd_targets>
{PTGDR2,PTGER2,PTGDR}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Lipid-like ligand receptor (family A GPCR)","Prostanoid receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Prostanoid receptors"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by GPCR","Infectious disease","GPCR ligand binding","Leishmania infection","Class A/1 (Rhodopsin-like receptors)","Leishmania parasite growth and survival","E
icosanoid ligand-binding receptors","Anti-inflammatory response favouring Leishmania parasite infection","Prostanoid ligand receptors","ADORA2B mediated anti-inflammatory cytokines production"}

> <broad_targets>
{PTGDR2}

> <broad_moa>
{"prostaglandin inhibitor"}

> <synonyms>
{Setipiprant,866460-33-5,866460335,ACT-129968,ACT129968,KYTH-105,KYTH105,UNII-BHF20LA2GM,UNIIBHF20LA2GM,BHF20LA2GM,"Setipiprant (USAN:INN)","ACT 129968","Setipiprant(ACT-129968, KYTH-105)","Setipipran
t(ACT129968, KYTH105)","Setipiprant (USAN/INN)",Setipiprant(ACT129968),SCHEMBL3089969,CHEMBL2386081,GTPL10180,D,T3520}

> <pdid>
PD052484

> <targets>
{CRTh2}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{49843471}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 28  0  0  1  0            999 V2000
    2.5951   -3.0039    0.0000 C   0  0
    1.2948   -3.7516    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 C   0  0
    5.1959   -3.0115    0.0000 C   0  0
    6.4933   -3.7660    0.0000 C   0  0
    7.7952   -3.0210    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    3.0000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0  2  0  0  0
   -3.9492    0.8772    0.0000 O   0  0
   -4.9546    1.9903    0.0000 C   0  0  1  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  2  0  0  0
   -2.7390    2.9810    0.0000 C   0  0
   -1.3214    2.4906    0.0000 F   0  0
   -3.0655    4.4450    0.0000 F   0  0
   -4.8190    4.6599    0.0000 O   0  0
   -6.4441    1.8282    0.0000 C   0  0
   -7.0500    0.4561    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 11  1  0
 18 15  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  1
 20 26  1  6
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22515

> <plate>
PLATE 007

> <well>
F4

> <supplier_cmpd_name>
LY2334737

> <ctcr_id>
13423

> <supplier_cmpd_id>
T4061

> <smiles>
C(=O)(C(CCC)CCC)Nc1nc(=O)n(cc1)[C@@H]1O[C@@H]([C@H](C1(F)F)O)CO

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"antitumor agent","ribonucleotide reductase inhibitor"}

> <synonyms>
{LY2334737,LY-2334737,892128-60-8,892128608,UNII-YLR364XYSA,UNIIYLR364XYSA,YLR364XYSA,SCHEMBL595762,CHEMBL577711,"Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxo-2-propylpentyl)-","Cytidine, 2'deoxy2',2'di
fluoroN(1oxo2propylpentyl)",ZINC35996916,CS-1815,CS1815,DB12906,NCGC00378563-01,NCGC0037856301,NCGC00378563-02,NCGC0037856302,HY-13672,HY13672,"LY 2334737;LY-2334737","LY 2334737;LY2334737",Q2,T4061}

> <pdid>
PD058374

> <targets>
{Others,Enterovirus,Nucleoside Antimetabolite/Analog}

> <classes>
{Others,Anti-infection,Cell Cycle/DNA Damage}

> <pubchem_cids>
{11646777}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 45 45  0  0  1  0            999 V2000
    0.0000   -0.7500    0.0000 S   0  0
    1.3000   -2.2500    0.0000 S   0  0
    1.3000   -3.7500    0.0000 C   0  0
    2.6000   -4.5000    0.0000 C   0  0  2  0  0  0
    3.9000   -3.7500    0.0000 N   0  0
    5.2000   -4.5000    0.0000 C   0  0
    5.2000   -6.0000    0.0000 O   0  0
    6.5000   -3.7500    0.0000 C   0  0  1  0  0  0
    6.5000   -2.2500    0.0000 N   0  0
    7.8000   -1.5000    0.0000 C   0  0
    9.0989   -2.2502    0.0000 O   0  0
    7.8000    0.0000    0.0000 C   0  0  1  0  0  0
    6.5000    0.7500    0.0000 N   0  0
    6.5000    2.2500    0.0000 C   0  0
    7.7989    3.0002    0.0000 O   0  0
    5.2000    3.0000    0.0000 C   0  0  1  0  0  0
    3.9000    2.2500    0.0000 N   0  0
    2.6000    3.0000    0.0000 C   0  0
    2.6000    4.5000    0.0000 O   0  0
    1.3000    2.2500    0.0000 C   0  0  2  0  0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0018    3.0031    0.0000 N   0  0
    0.0039    4.5039    0.0000 C   0  0
   -1.2935    5.2566    0.0000 O   0  0
    1.3043    5.2516    0.0000 C   0  0
    5.2031    4.5008    0.0000 C   0  0
    6.5039    5.2494    0.0000 C   0  0
    6.6469    6.7297    0.0000 N   0  0
    8.1152    7.0365    0.0000 C   0  0
    8.8607    5.7349    0.0000 N   0  0
    7.8531    4.6237    0.0000 C   0  0
    9.0989    0.7502    0.0000 C   0  0
    7.7982   -4.5031    0.0000 C   0  0
    7.7961   -6.0031    0.0000 C   0  0
    9.0985   -3.7554    0.0000 C   0  0
    2.6031   -6.0008    0.0000 C   0  0
    3.9032   -6.7490    0.0000 O   0  0
    1.3054   -6.7531    0.0000 N   0  0
   12.8996    0.5165    0.0000 C   0  0
   11.6003   -0.2331    0.0000 O   0  0
   14.1995   -0.2335    0.0000 C   0  0
   15.4988    0.5161    0.0000 F   0  0
   14.1995   -1.7335    0.0000 F   0  0
   15.4985   -0.9837    0.0000 F   0  0
   12.8996    2.0165    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21  1  1  0
 20 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 12 32  1  1
  8 33  1  1
 33 34  1  0
 33 35  1  0
  4 36  1  6
 36 37  2  0
 36 38  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 39 45  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22516

> <plate>
PLATE 007

> <well>
F5

> <supplier_cmpd_name>
Exherin trifluoroacetate

> <ctcr_id>
11836

> <supplier_cmpd_id>
T1608

> <smiles>
S1SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C1)NC(=O)C)Cc1nc[nH]c1)C)C(C)C)C(=O)N.C(=O)(C(F)(F)F)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"ADH-1 trifluroacetate","ADH1 trifluroacetate","Exherin TFA",1135237-88-5,1135237885,"Exherin (trifluoroacetate)","ADH-1 trifluoroacetate","ADH1 trifluoroacetate",UNII-4OJ57R316O,UNII4OJ57R316O,"ADH-
1 (trifluoroacetate)","ADH1 (trifluoroacetate)",4OJ57R316O,"1135237-88-5 (TFA)","1135237885 (TFA)",229971-81-7,229971817,"ADH-1 Peptide trifluroacetate","ADH1 Peptide trifluroacetate",DTXS,T1608,"Exhe
rin trifluoroacetate"}

> <pdid>

> <targets>
{N-cadherin,Others}

> <classes>
{Metabolism,Others}

> <pubchem_cids>
{24203776}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
    3.8913   -8.2547    0.0000 O   0  0
    2.5938   -7.5020    0.0000 C   0  0
    1.2927   -8.2501    0.0000 O   0  0
    1.2892   -9.7510    0.0000 C   0  0
   -0.0119  -10.4991    0.0000 C   0  0
   -0.0154  -11.9991    0.0000 F   0  0
   -1.3126  -11.2462    0.0000 F   0  0
   -1.3094   -9.7464    0.0000 F   0  0
    2.5889  -10.5014    0.0000 C   0  0
    3.8885   -9.7522    0.0000 F   0  0
    3.8876  -11.2520    0.0000 F   0  0
    2.5885  -12.0014    0.0000 F   0  0
    2.5974   -6.0012    0.0000 N   0  0
    3.8967   -5.2516    0.0000 C   0  0
    3.8971   -3.7516    0.0000 C   0  0
    2.5983   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5993   -0.0004    0.0000 O   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1976   -1.5016    0.0000 C   0  0
    6.4971   -0.7525    0.0000 C   0  0
    7.9226   -1.2169    0.0000 O   0  0
    8.8050   -0.0039    0.0000 C   0  0
    7.9241    1.2102    0.0000 O   0  0
    6.4980    0.7475    0.0000 C   0  0
    5.1995    1.4984    0.0000 C   0  0
    3.9000    0.7492    0.0000 C   0  0
    1.2990   -3.7507    0.0000 C   0  0
    1.2986   -5.2507    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 25 26  2  0
 26 18  1  0
 17 27  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  2  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
 16 37  1  0
 37 38  1  0
 38 13  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22517

> <plate>
PLATE 007

> <well>
F6

> <supplier_cmpd_name>
KML29

> <ctcr_id>
11837

> <supplier_cmpd_id>
T4052

> <smiles>
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(c2ccc3OCOc3c2)(O)c2cc3OCOc3cc2)CC1

> <pd_targets>
{MGLL}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","SC: Serine (S) Peptidases","S33: Prolyl aminopeptidase"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Acyl chain remodeling of DAG and TAG"}

> <broad_targets>
{MGLL}

> <broad_moa>
{"monoacylglucerol lipase inhibitor"}

> <synonyms>
{"KML 29",KML29,KML-29,1380424-42-9,1380424429,GTPL9482,CHEMBL3901007,SCHEMBL15100615,BDBM179929,AMY20520,BCP16466,EX-A2456,EXA2456,ZINC97949367,AKOS024458389,CS-4992,CS4992,"US9133148, 1a",AK547299,A
S-55865,AS55865,HY-18977,HY18977,T4052}

> <pdid>
PD012272

> <targets>
{MAGL}

> <classes>
{Metabolism}

> <pubchem_cids>
{71656212}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 37  0  0  0  0            999 V2000
    2.5447   -7.0216    0.0000 F   0  0
    1.7974   -5.7210    0.0000 C   0  0
    0.2974   -5.7184    0.0000 F   0  0
    1.0449   -7.0186    0.0000 F   0  0
    2.5497   -4.4224    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 N   0  0
    2.5764    7.5048    0.0000 C   0  0
    1.2730    8.2489    0.0000 C   0  0
    1.2625    9.7489    0.0000 C   0  0
   -0.0417   10.4898    0.0000 C   0  0
   -1.3355    9.7309    0.0000 C   0  0
   -2.7644   10.1845    0.0000 N   0  0
   -3.6377    8.9649    0.0000 C   0  0
   -2.7476    7.7575    0.0000 C   0  0
   -1.3251    8.2309    0.0000 C   0  0
   -0.0209    7.4899    0.0000 C   0  0
   -5.1359    8.9545    0.0000 C   0  0
   -6.6358    8.9442    0.0000 N   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
 21 25  1  0
 25 26  3  0
 14 27  1  0
 27 28  1  0
 28 11  1  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32  8  1  0
 32 33  1  0
 33  6  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22518

> <plate>
PLATE 007

> <well>
F7

> <supplier_cmpd_name>
MI-136

> <ctcr_id>
8213

> <supplier_cmpd_id>
T6889

> <smiles>
FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc5[nH]c(cc5c4)C#N)CC3)ncnc2s1

> <pd_targets>
{MEN1,KMT2A}

> <pathway_gtopdb>
{"Unclassified protein","Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Gene expression (Transcription)","RNA Polymerase II Transcription","Generic Transcription Pathway","Transcriptional activity of SMAD2/SMAD3:SMAD4 heterotrimer","SMAD2/SMAD3:SMAD4 heterotrimer regula
tes transcription"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{I13,MI-136,MI136,1628316-74-4,1628316744,CHEMBL3780497,SCHEMBL16030456,BCP20862,EX-A2339,EXA2339,BDBM50156121,s7815,AKOS027423555,"MI 136; MI136",ZINC220641923,CCG-269451,CCG269451,CS-5526,CS5526,AK4
75093,BS-16079,BS16079,HY-19319,HY19319,Q27454240,3XY,T6889,S7815}

> <pdid>
PD071600

> <targets>
{"Androgen Receptor"}

> <classes>
{"Endocrinology & Hormones"}

> <pubchem_cids>
{86297077}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 S   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8934   -5.2570    0.0000 C   0  0
   -5.1924   -6.0071    0.0000 C   0  0
   -6.4914   -5.2571    0.0000 N   0  0
   -6.4915   -3.7571    0.0000 C   0  0
   -5.1925   -3.0071    0.0000 C   0  0
   -7.7927   -6.0049    0.0000 C   0  0
   -9.0914   -5.2527    0.0000 C   0  0
  -10.3931   -5.9981    0.0000 C   0  0
  -11.6896   -5.2437    0.0000 C   0  0
  -11.6844   -3.7437    0.0000 C   0  0
  -10.3828   -2.9982    0.0000 C   0  0
   -9.0863   -3.7526    0.0000 C   0  0
  -12.9816   -2.9888    0.0000 C   0  0
  -14.2837   -3.7335    0.0000 F   0  0
  -12.9760   -1.4888    0.0000 F   0  0
  -14.2777   -2.2338    0.0000 F   0  0
    0.0000    3.0000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  4 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22519

> <plate>
PLATE 007

> <well>
F8

> <supplier_cmpd_name>
NCT-503

> <ctcr_id>
11839

> <supplier_cmpd_id>
T4213

> <smiles>
Cc1cc(nc(c1)NC(=S)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)C

> <pd_targets>
{PHGDH}

> <pathway_gtopdb>
{Enzyme,Oxidoreductase}

> <pathway_chembl>
{}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Serine biosynthesis"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{CT50,NCT-503,NCT503,1916571-90-8,1916571908,NCGC00351958-05,NCGC0035195805,CHEMBL4099051,SCHEMBL17927258,BDBM195606,HMS3874C13,BCP20674,EX-A2598,EXA2598,s8619,ZINC526061664,CCG-268744,CCG268744,CS-69
87,CS6987,BS-16217,BS16217,HY-101966,HY101966,"NCT-503, >=98 (HPLC)","NCT503, >=98 (HPLC)",CC1=CC(=NC(=C1)C)NC(=S)N1CCN(CC1)CC1=CC=C(C=C1)C(F)(F)F,T4213}

> <pdid>
PD044186

> <targets>
{PHGDH}

> <classes>
{Angiogenesis,Metabolism,"Tyrosine Kinase/Adaptors"}

> <pubchem_cids>
{118796328}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 32 34  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -3.9020   -3.7404    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 N   0  0
   -0.0136   -6.0070    0.0000 N   0  0
   -0.0210   -7.5078    0.0000 C   0  0
   -1.3239   -8.2510    0.0000 O   0  0
    1.2746   -8.2655    0.0000 N   0  0
    1.2672   -9.7663    0.0000 C   0  0
    2.5610  -10.5254    0.0000 C   0  0
    2.5506  -12.0253    0.0000 C   0  0
    1.2463  -12.7663    0.0000 C   0  0
   -0.0475  -12.0073    0.0000 C   0  0
   -0.0370  -10.5073    0.0000 C   0  0
    1.2328  -14.2671    0.0000 O   0  0
   -0.0732  -15.0066    0.0000 C   0  0
   -0.0867  -16.5065    0.0000 F   0  0
   -1.3656  -14.2453    0.0000 F   0  0
   -1.3788  -15.7450    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  3
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22520

> <plate>
PLATE 007

> <well>
F9

> <supplier_cmpd_name>
BPTU

> <ctcr_id>
13027

> <supplier_cmpd_id>
T4132

> <smiles>
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F

> <pd_targets>
{P2RY1,P2RY14}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Purine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","P2Y receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Nucleotide-like (purinergic) receptors","P2Y receptors"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{BPTU,870544-59-5,870544595,1-(2-(2-tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea,1(2(2tertbutylphenoxy)pyridin3yl)3(4(trifluoromethoxy)phenyl)urea,"BMS compound 16 (PMID:23368907
)",CHEMBL2333770,BMS-646786,BMS646786,GTPL5808,SCHEMBL3154648,"BPTU; BMS-646786","BPTU; BMS646786",BCP29138,EX-A2593,EXA2593,BDBM50429537,ZINC95588286,AKOS03296287,T4132}

> <pdid>
PD048341

> <targets>
{P2Y1}

> <classes>
{Neuroscience}

> <pubchem_cids>
{11510579}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 35  0  0  0  0            999 V2000
    5.8570   -1.2946    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    5.8532    1.3040    0.0000 N   0  0
    7.3541    1.3071    0.0000 C   0  0
    8.1026    2.6079    0.0000 C   0  0
    9.6034    2.6111    0.0000 N   0  0
   10.3534    3.9101    0.0000 C   0  0
   11.8534    3.9102    0.0000 C   0  0
   12.6035    2.6112    0.0000 C   0  0
   14.1042    2.6113    0.0000 N   0  0
   14.9624    1.3966    0.0000 C   0  0
   14.4885   -0.0266    0.0000 O   0  0
   16.3897    1.8581    0.0000 N   0  0
   16.3915    3.3573    0.0000 C   0  0
   14.9655    3.8228    0.0000 C   0  0
   14.6557    5.2905    0.0000 C   0  0
   15.7718    6.2926    0.0000 C   0  0
   17.1977    5.8271    0.0000 C   0  0
   17.5076    4.3595    0.0000 C   0  0
   11.8536    1.3121    0.0000 C   0  0
   10.3536    1.3120    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  6 12  1  0
 12  3  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 19 30  1  0
 30 31  1  0
 31 16  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22521

> <plate>
PLATE 007

> <well>
F10

> <supplier_cmpd_name>
FIPI

> <ctcr_id>
11513

> <supplier_cmpd_id>
T3580

> <smiles>
O=C(c1cc2c(ccc(F)c2)[nH]1)NCCN1CCC(n2c(=O)[nH]c3c2cccc3)CC1

> <pd_targets>
{PLD1,PLD2}

> <pathway_gtopdb>
{Enzyme,Hydrolase}

> <pathway_chembl>
{Enzymes,"Glycerophospholipid turnover","Phosphatidylcholine-specific phospholipase D"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Phospholipid metabolism","Glycerophospholipid biosynthesis","Synthesis of PA"}

> <broad_targets>
{PLD1,PLD2}

> <broad_moa>
{"phospholipase inhibitor"}

> <synonyms>
{FIPI,939055-18-2,939055182,"FIPI free base","5-Fluoro-2-indolyl deschlorohalopemide","5Fluoro2indolyl deschlorohalopemide","compound 14 (PMID: 19136975)",CHEMBL398567,"939055-18-2 (free base)","93905
5182 (free base)","5-Fluoro-2-Indolyl des-Chlorohalopemide","5Fluoro2Indolyl desChlorohalopemide",C23H25ClFN5O2,GTPL8781,SCHEMBL10311363,DTXSID60587488,EX-A780,EXA780,S,T3580}

> <pdid>
PD012809

> <targets>
{PLD1,PLD2,Autophagy,Phospholipase}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{16739265}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   -1.9582  -11.8288    0.0000 C   0  0
   -1.4857  -10.4051    0.0000 C   0  0
   -0.0159  -10.1014    0.0000 O   0  0
    0.4569   -8.6770    0.0000 C   0  0
   -0.5401   -7.5563    0.0000 O   0  0
    1.9240   -8.3737    0.0000 C   0  0
    2.5451   -7.0223    0.0000 C   0  0
    4.0260   -7.1602    0.0000 N   0  0
    4.3378   -8.6275    0.0000 N   0  0
    3.0387   -9.3774    0.0000 C   0  0
    5.0235   -6.0390    0.0000 C   0  0
    4.6665   -4.5875    0.0000 C   0  0
    5.7494   -3.5496    0.0000 C   0  0
    7.1897   -3.9685    0.0000 C   0  0
    7.5471   -5.4253    0.0000 C   0  0
    6.4642   -6.4632    0.0000 C   0  0
    1.7974   -5.7210    0.0000 N   0  0
    2.5497   -4.4224    0.0000 C   0  0
    4.0497   -4.4250    0.0000 O   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 O   0  0
    2.5988    1.5004    0.0000 C   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
    3.8983    0.7513    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 20  1  0
 25 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 23 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22522

> <plate>
PLATE 007

> <well>
F11

> <supplier_cmpd_name>
Mycro-3

> <ctcr_id>
11939

> <supplier_cmpd_id>
T4367

> <smiles>
CCOC(=O)c1c(n(nc1)c1ccccc1)NC(=O)c1nn2c(cc(nc2c1)c1ccco1)C(F)(F)Cl

> <pd_targets>
{MAX,MYC}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G1 phase and G1/S transition","G0 and Early G1","Transcription of E2F targets under negative control by DREAM complex"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{YCRO,Mycro3,"Mycro 3",Mycro-3,944547-46-0,944547460,"Mycro3; Mycro 3",C24H17ClF2N6O4,CHEMBL3222135,SCHEMBL14725138,AOB6220,SYN5206,ZINC719155,BCP32791,STK679353,AKOS001742879,CS-7586,CS7586,MCULE-440
7207713,MCULE4407207713,NCGC00402295-03,NCGC0040229503,AS-16565,AS16565,ST077824,HY-100669,HY100669,T4367}

> <pdid>
PD087520

> <targets>
{c-Myc,Autophagy}

> <classes>
{Cell Cycle/Checkpoint,Apoptosis,Autophagy}

> <pubchem_cids>
{1045147}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 42  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
   10.2719   -7.5038    0.0000 S   0  0
   10.2774   -6.0038    0.0000 C   0  0
   11.5794   -5.2573    0.0000 C   0  0  1  0  0  0
   11.5849   -3.7565    0.0000 C   0  0
   12.8869   -3.0100    0.0000 N   0  0
   12.8923   -1.5092    0.0000 C   0  0
   14.1926   -0.7612    0.0000 C   0  0
   14.1949    0.7388    0.0000 C   0  0
   12.8971    1.4908    0.0000 C   0  0
   11.5968    0.7429    0.0000 C   0  0
   11.5945   -0.7571    0.0000 C   0  0
   10.2971    1.4933    0.0000 C   0  0
   10.2971    2.9933    0.0000 C   0  0
    8.9980    3.7433    0.0000 C   0  0
    7.6990    2.9933    0.0000 C   0  0
    7.6990    1.4933    0.0000 C   0  0
    8.9980    0.7433    0.0000 C   0  0
    8.9981   -0.7567    0.0000 C   0  0
    7.6990   -1.5067    0.0000 C   0  0
    6.4000   -0.7567    0.0000 C   0  0
    6.4000    0.7433    0.0000 C   0  0
   12.9026    2.9916    0.0000 C   0  0
   11.6061    3.7460    0.0000 O   0  0
   14.2047    3.7381    0.0000 N   0  0
   14.2102    5.2389    0.0000 C   0  0  2  0  0  0
   15.5122    5.9854    0.0000 C   0  0
   16.8087    5.2310    0.0000 O   0  0
   15.5178    7.4862    0.0000 O   0  0
   16.8191    8.2322    0.0000 C   0  0
   12.9145    5.9964    0.0000 C   0  0
   12.9217    7.4972    0.0000 C   0  0
   11.6268    8.2542    0.0000 C   0  0
   14.2246    8.2405    0.0000 C   0  0
   12.8759   -6.0116    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 16 29  1  0
 29 30  2  0
 29 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 10 41  1  1
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22523

> <plate>
PLATE 007

> <well>
G2

> <supplier_cmpd_name>
GGTI 298

> <ctcr_id>
11841

> <supplier_cmpd_id>
T6844

> <smiles>
OC(=O)C(F)(F)F.SC[C@@H](CNc1ccc(c(c1)c1cccc2c1cccc2)C(=O)N[C@H](C(=O)OC)CC(C)C)N

> <pd_targets>
{FNTA,PGGT1B,FFP}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
{CDKN1A}

> <broad_moa>
{"GGTase inhibitor"}

> <synonyms>
{"GGTI298 Trifluoroacetate",1217457-86-7,1217457867,"Ggti 298","GGTI-298 TFA","GGTI298 TFA",180977-44-0,180977440,"GGTI298 (Trifluoroacetate)","1217457-86-7 (TFA)","1217457867 (TFA)","GGTI 298 TFA sal
t","GGTI 298 trifluoroacetate salt hydrate","GGTI-298 TFA salt","GGTI298 TFA salt",CHEMBL4556549,SCHEMBL16499780,DTXSI,T6844,"GGTI 298"}

> <pdid>
PD046296

> <targets>
{"GGTase I"}

> <classes>
{Metabolism}

> <pubchem_cids>
{16078971}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 24 26  0  0  0  0            999 V2000
    2.5951   -3.0031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 N   0  0
   -2.7390    2.9810    0.0000 C   0  0
   -4.2067    3.2905    0.0000 C   0  0
   -4.9546    1.9903    0.0000 C   0  0
   -3.9492    0.8772    0.0000 N   0  0
   -6.4444    1.8313    0.0000 C   0  0
   -7.3288    3.0429    0.0000 F   0  0
   -7.0519    0.4599    0.0000 F   0  0
   -7.9359    1.6715    0.0000 F   0  0
   -1.6193    3.9804    0.0000 C   0  0
   -0.1673    3.6256    0.0000 C   0  0
    0.8689    4.7101    0.0000 C   0  0
    0.4478    6.1498    0.0000 C   0  0
   -1.0096    6.5049    0.0000 C   0  0
   -2.0458    5.4204    0.0000 C   0  0
    1.4840    7.2343    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22524

> <plate>
PLATE 007

> <well>
G3

> <supplier_cmpd_name>
SC-560

> <ctcr_id>
12100

> <supplier_cmpd_id>
T4101

> <smiles>
COc1ccc(cc1)n1c(cc(n1)C(F)(F)F)c1ccc(cc1)Cl

> <pd_targets>
{THPO,PTGS1,TSHR,CYP2C9,PTGS2,PMP22,CHRM1,CYP2C19,CYP3A4,CYP1A2,HIF1A,NPSR1,BLM,NFO}

> <pathway_gtopdb>
{"Unclassified protein",Enzyme,"Membrane receptor","Transcription factor",Oxidoreductase,"Family A G protein-coupled receptor","Cytochrome P450",Hydrolase,"Peptide receptor (family A GPCR)","Cytochrom
e P450 family 2","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 1","Glycohormone receptor","Cytochrome P450 family 2C","Monoamine receptor","Cytochrome P4
50 family 3A","Cytochrome P450 family 1A","Short peptide receptor (family A GPCR)","Cytochrome P450 2C9","Acetylcholine receptor","Cytochrome P450 2C19","Cytochrome P450 3A4","Cytochrome P450 1A1","Ne
uropeptide receptor"}

> <pathway_chembl>
{Enzymes,Receptors,"Eicosanoid turnover","G protein-coupled receptors","Cytochrome P450",Cyclooxygenase,"Glycoprotein hormone receptors","CYP2 family: drug metabolising subset","Acetylcholine receptor
s (muscarinic)","CYP3 family","CYP1 family","Neuropeptide S receptor"}

> <pathway_reactome>
{Hemostasis,Metabolism,Disease,"Developmental Biology","Signal Transduction","Cellular responses to external stimuli","DNA Repair","Platelet activation","signaling and aggregation","Metabolism of lipi
ds","Infectious disease","Biological oxidations","Nervous system development","Signaling by GPCR","Cellular responses to stress","DNA Double-Strand Break Repair","Platelet Aggregation (Plug Formation)
","Fatty acid metabolism","Leishmania infection","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","EGR2 and SOX10-mediated initiation of Schwann c
ell myelination","GPCR ligand binding","Cellular response to hypoxia","Homology Directed Repair","Arachidonic acid metabolism","Leishmania parasite growth and survival","Cytochrome P450 - arranged by 
substrate type","Biosynthesis of DPA-derived SPMs","Class A/1 (Rhodopsin-like receptors)","Biosynthesis of DHA-derived SPMs","Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha",
"HDR through Homologous Recombination (HRR) or Single Strand Annealing (SSA)","Synthesis of Prostaglandins (PG) and Thromboxanes (TX)","Anti-inflammatory response favouring Leishmania parasite infecti
on",Xenobiotics,"Biosynthesis of DPAn-3 SPMs","Amine ligand-binding receptors","Biosynthesis of maresins","HDR through Homologous Recombination (HRR)","ADORA2B mediated anti-inflammatory cytokines pro
duction","CYP2E1 reactions","Muscarinic acetylcholine receptors","Biosynthesis of maresin-like SPMs","Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2","Homologous DNA Pairing and Stra
nd Exchange","Presynaptic phase of homologous DNA pairing and strand exchange"}

> <broad_targets>
{PTGS1}

> <broad_moa>
{"cyclooxygenase inhibitor"}

> <synonyms>
{C56,SC-560,SC560,188817-13-2,188817132,5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)1Hpyrazole,"SC 560",5-(4-chlorophenyl)
-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole,5(4chlorophenyl)1(4methoxyphenyl)3(trifluoromethyl)pyrazole,5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole,5(4Chlorophenyl)1(4methoxy
phenyl)3trifluoromethylpyrazole,CHEMBL26915,T4101}

> <pdid>
PD015036

> <targets>
{COX-1,COX-2,COX}

> <classes>
{Immunology/Inflammation,Neuroscience}

> <pubchem_cids>
{4306515}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 25  0  0  0  0            999 V2000
    5.8528    1.3033    0.0000 C   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 N   0  0
    3.1904    2.6376    0.0000 C   0  0
    4.6588    2.9478    0.0000 C   0  0
    5.1250    4.3735    0.0000 F   0  0
    5.6608    1.8315    0.0000 F   0  0
    6.1266    3.2572    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 C   0  0
   -1.2990   -3.7500    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -2.5981   -1.5000    0.0000 N   0  0
    1.2990   -3.7500    0.0000 Cl  0  0
    3.1882   -2.6401    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  6 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16  5  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 15  1  0
 17 22  1  0
  4 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22525

> <plate>
PLATE 007

> <well>
G4

> <supplier_cmpd_name>
LGD-3303

> <ctcr_id>
12620

> <supplier_cmpd_id>
T4357

> <smiles>
CCC1=C(C2=C(N1CC(F)(F)F)C=CC3=C2C(=CC(=O)N3)Cl)C

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{GD330,LGD-3303,LGD3303,917891-35-1,917891351,UNII-7N4E1X2RJM,UNII7N4E1X2RJM,7N4E1X2RJM,"LGD 3303",1196133-39-7,1196133397,SCHEMBL4130914,BCP20806,EX-A1672,EXA1672,LGD-3033,LGD3033,DB13937,HY-103576,H
Y103576,CS-0028120,CS0028120,Q6458311,T4357}

> <pdid>

> <targets>
{"Androgen Receptor"}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{25195253}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 O   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 C   0  0
   -3.9074    5.2525    0.0000 O   0  0
   -5.2061    6.0048    0.0000 C   0  0
   -5.2034    7.5048    0.0000 O   0  0
   -6.5074    5.2571    0.0000 C   0  0
   -7.8064    6.0071    0.0000 C   0  0
   -9.1055    5.2571    0.0000 C   0  0
  -10.4045    6.0071    0.0000 O   0  0
   -9.1055    3.7571    0.0000 C   0  0
   -7.8065    3.0071    0.0000 C   0  0
   -6.5075    3.7570    0.0000 C   0  0
   -2.6061    7.5003    0.0000 C   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
    1.2911    5.2504    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 11  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22526

> <plate>
PLATE 007

> <well>
G5

> <supplier_cmpd_name>
WZB117

> <ctcr_id>
11842

> <supplier_cmpd_id>
T7018

> <smiles>
Oc1cc(ccc1)C(=O)Oc1c(OC(=O)c2cc(O)ccc2)cccc1F

> <pd_targets>
{SLC2A1}

> <pathway_gtopdb>
{Transporter,"Electrochemical transporter","SLC superfamily of solute carriers","SLC02 family of hexose and sugar alcohol transporters"}

> <pathway_chembl>
{Transporters,"SLC superfamily of solute carriers","SLC2 family of hexose and sugar alcohol transporters","Class I transporters"}

> <pathway_reactome>
{Disease,"Disorders of transmembrane transporters","SLC transporter disorders","Defective SLC2A1 causes GLUT1 deficiency syndrome 1 (GLUT1DS1)"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{WZB117,1223397-11-2,1223397112,"3-Fluoro-1,2-phenylene bis(3-hydroxybenzoate)","3Fluoro1,2phenylene bis(3hydroxybenzoate)",WZB-117,CHEMBL3092944,"WZB 117","(3-fluoro-2-(3-hydroxybenzoyl)oxyphenyl) 3-
hydroxybenzoate","(3fluoro2(3hydroxybenzoyl)oxyphenyl) 3hydroxybenzoate",WBZ117,SCHEMBL19183300,AOB5670,BCP24665,EX-A1492,EXA1492,BDBM50444088,NSC750937,s7927,AKOS03294,T7018}

> <pdid>
PD040270

> <targets>
{GLUT1}

> <classes>
{Metabolism}

> <pubchem_cids>
{46830365}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 30  0  0  0  0            999 V2000
    0.9513   -6.4982    0.0000 S   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 S   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8983    0.7459    0.0000 O   0  0
   -2.6030    2.9977    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    5.2311   -3.4009    0.0000 O   0  0
    3.3372   -5.2929    0.0000 N   0  0
    4.2111   -6.5099    0.0000 C   0  0
    3.5939   -7.8779    0.0000 C   0  0
    4.4671   -9.0976    0.0000 C   0  0
    3.8475  -10.4637    0.0000 C   0  0
    2.3546  -10.6101    0.0000 C   0  0
    1.4814   -9.3905    0.0000 C   0  0
    2.1010   -8.0244    0.0000 C   0  0
    4.7212  -11.6840    0.0000 C   0  0
    6.2141  -11.5385    0.0000 F   0  0
    4.1011  -13.0498    0.0000 F   0  0
    5.5938  -12.9040    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22527

> <plate>
PLATE 007

> <well>
G6

> <supplier_cmpd_name>
CY-09

> <ctcr_id>
13403

> <supplier_cmpd_id>
T4164

> <smiles>
S=C3S\C(=C/c1ccc(cc1)C(=O)O)C(=O)N3Cc2cc(ccc2)C(F)(F)F

> <pd_targets>
{NLRP3}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Pattern recognition receptors","NOD-like receptor family"}

> <pathway_reactome>
{Disease,"Infectious disease","Leishmania infection","Cell recruitment (pro-inflammatory response)","Purinergic signaling in leishmaniasis infection"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Y0,CY-09,CY09,1073612-91-5,1073612915,CHEMBL488823,SCHEMBL22469940,GTPL10057,EX-A2594,EXA2594,CS-8057,CS8057,HY-103666,HY103666,T4164}

> <pdid>
PD086422

> <targets>
{NLRP3,NOD-like Receptor (NLR)}

> <classes>
{Immunology/Inflammation,NF-¦ÊB}

> <pubchem_cids>
{44561595}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 50 50  0  0  1  0            999 V2000
    1.3000    2.2500    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.0007    0.0004    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.8993    0.7496    0.0000 F   0  0
    3.8989   -0.7502    0.0000 F   0  0
    2.6000   -1.5000    0.0000 F   0  0
    6.4008   -4.4897    0.0000 N   0  0
    7.9008   -4.4866    0.0000 C   0  0
    8.6493   -3.1858    0.0000 C   0  0
   10.1501   -3.1826    0.0000 C   0  0
   10.8987   -1.8818    0.0000 C   0  0
   12.3887   -1.8787    0.0000 C   0  0  2  0  0  0
   13.6887   -3.3787    0.0000 N   0  0
   14.9887   -2.6287    0.0000 C   0  0
   14.9887   -1.6287    0.0000 O   0  0
   16.2887   -3.3787    0.0000 C   0  0  1  0  0  0
   16.2856   -4.8795    0.0000 C   0  0
   14.9848   -5.6281    0.0000 C   0  0
   14.9795   -7.1281    0.0000 C   0  0
   13.6779   -7.8736    0.0000 C   0  0
   12.3815   -7.1191    0.0000 C   0  0
   12.3866   -5.6191    0.0000 C   0  0
   13.6883   -4.8736    0.0000 C   0  0
   17.5887   -2.6287    0.0000 N   0  0
   18.8887   -3.3787    0.0000 C   0  0
   18.8887   -4.8787    0.0000 O   0  0
   20.1887   -2.6287    0.0000 C   0  0  2  0  0  0
   21.4869   -3.3818    0.0000 C   0  0
   21.4848   -4.8826    0.0000 C   0  0
   22.7822   -5.6353    0.0000 O   0  0
   20.1844   -5.6303    0.0000 O   0  0
   20.1887   -1.1287    0.0000 N   0  0
   18.8887   -0.3787    0.0000 C   0  0
   17.5898   -1.1289    0.0000 O   0  0
   18.8887    1.1213    0.0000 C   0  0
   17.5887    1.8713    0.0000 N   0  0
   16.2887    1.1213    0.0000 C   0  0
   16.2887   -0.3787    0.0000 O   0  0
   14.9887    1.8713    0.0000 C   0  0  2  0  0  0
   14.9918    3.3722    0.0000 C   0  0
   16.2926    4.1207    0.0000 C   0  0
   16.2957    5.6216    0.0000 C   0  0
   17.5965    6.3701    0.0000 N   0  0
   17.5996    7.8709    0.0000 C   0  0
   18.8997    8.6191    0.0000 N   0  0
   16.3019    8.6232    0.0000 N   0  0
   13.6887    1.1213    0.0000 N   0  0
   13.6887   -0.3787    0.0000 C   0  0
   14.6256   -0.7282    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  1
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 40 48  1  0
 48 49  1  0
 49 13  1  0
 49 50  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22528

> <plate>
PLATE 007

> <well>
G7

> <supplier_cmpd_name>
Cyclo (-RGDfK)

> <ctcr_id>
12540

> <supplier_cmpd_id>
T6812

> <smiles>
OC(=O)C(F)(F)F.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O

> <pd_targets>
{ITGAV,ITGB5,ITGB3,ITGA5,ITGB1,ITGB6}

> <pathway_gtopdb>
{"Membrane receptor"}

> <pathway_chembl>
{Receptors,"Catalytic receptors",Integrins}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"YCLO (RGDFK","Cyclo(-RGDfK) Trifluoroacetate","Cyclo(RGDfK) Trifluoroacetate",500577-51-5,500577515,"Cyclo (-RGDfK)","Cyclo (RGDfK)","Cyclo (-RGDfK) 2,2,2-Trifluoroacetic acid","Cyclo (RGDfK) 2,2,2T
rifluoroacetic acid","Cyclo(-RGDfK) (TFA)","Cyclo(RGDfK) (TFA)",HY-P0023A,HYP0023A,MFCD20134103,s7834,CCG-270399,CCG270399,BS-17116,BS17116,CS-0102584,CS0102584,"Cyclo(-Arg-Gly-Asp-D-Phe-Lys) Trifluor
oacetate","Cyclo(ArgGlyAspDPheLys) Trifluoroacetate",T6812}

> <pdid>
PD043300

> <targets>
{"¦ÁV¦Â3 integrin"}

> <classes>
{"Cytoskeletal Signaling"}

> <pubchem_cids>
{91759592}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 35 37  0  0  1  0            999 V2000
   -1.3067   -3.7399    0.0000 C   0  0
   -0.0048   -2.9949    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 C   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -5.1962    1.5000    0.0000 F   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -2.5981   -3.0000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.3273   -7.4917    0.0000 C   0  0
    6.7945   -7.8036    0.0000 N   0  0
    7.5445   -6.5046    0.0000 C   0  0
    6.5408   -5.3899    0.0000 N   0  0
    7.4039   -9.1723    0.0000 C   0  0
    8.8957   -9.3287    0.0000 C   0  0
    8.0146  -10.5424    0.0000 C   0  0
    6.5225  -10.3871    0.0000 C   0  0
    7.1329  -11.7581    0.0000 N   0  0
    6.2515  -12.9729    0.0000 C   0  0
    6.8620  -14.3440    0.0000 C   0  0
    5.9810  -15.5581    0.0000 C   0  0
    8.3538  -14.5003    0.0000 C   0  0
    7.4727  -15.7140    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 16 17  1  0
 17  6  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22529

> <plate>
PLATE 007

> <well>
G8

> <supplier_cmpd_name>
PF-03084014

> <ctcr_id>
11919

> <supplier_cmpd_id>
T6935

> <smiles>
CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C

> <pd_targets>
{PSEN1,APH1A,APH1B,NCSTN,PSEN2,PSENEN}

> <pathway_gtopdb>
{"Ion channel",Enzyme,"Other ion channel",Protease,"Miscellaneous ion channel","Aspartic protease","Presenilin ER Ca2+ leak channel family","Aspartic protease AD clan","Aspartic protease A22A subfamil
y","Aspartic protease A22A regulatory subfamily"}

> <pathway_chembl>
{Enzymes,"Peptidases and proteinases","AD: Aspartic (A) Peptidases","A22: Presenilin"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","EPH-Ephrin signaling","EPH-ephrin mediated repulsion of cells"}

> <broad_targets>
{}

> <broad_moa>
{"gamma secretase inhibitor"}

> <synonyms>
{F0308401,Nirogacestat,PF-03084014,PF03084014,1290543-63-3,1290543633,PF-3084014,PF3084014,865773-15-5,865773155,"PF 3084014",UNII-QZ62892OFJ,UNIIQZ62892OFJ,"PF 03084014",QZ62892OFJ,Z-3181,Z3181,"PF-0
3084014 (PF-3084014)","PF03084014 (PF3084014)","Nirogacestat (USAN)","Nirogacestat (USAN/INN)",GTPL7746,CHEMBL1770916,SC,T6935}

> <pdid>
PD012628

> <targets>
{¦Ã secretase,Apoptosis,³-secretase}

> <classes>
{Neuroscience,Proteases/Proteasome,Stem Cells,Apoptosis,Neuronal Signaling,Stem Cell/Wnt}

> <pubchem_cids>
{46224413}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    3.8983   -0.7459    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248    1.2135    0.0000 S   0  0
   -5.1047    0.0031    0.0000 C   0  0
   -5.8570   -1.2946    0.0000 N   0  0
   -5.8532    1.3039    0.0000 N   0  0
   -7.3541    1.3070    0.0000 C   0  0
   -8.1041    2.6061    0.0000 C   0  0
   -9.6041    2.6061    0.0000 C   0  0
  -10.3542    1.3071    0.0000 S   0  0
  -11.0732    2.6235    0.0000 O   0  0
  -11.0735   -0.0091    0.0000 O   0  0
   -9.6042    0.0081    0.0000 C   0  0
   -8.1042    0.0080    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    2.5940    6.0054    0.0000 C   0  0
    3.8947    5.2583    0.0000 F   0  0
    2.5911    7.5054    0.0000 F   0  0
    3.8915    6.7581    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 14  1  0
  7 22  1  0
 22  3  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22530

> <plate>
PLATE 007

> <well>
G9

> <supplier_cmpd_name>
I-BRD9

> <ctcr_id>
12487

> <supplier_cmpd_id>
T6859

> <smiles>
CCn1cc(c2c(cc(s2)C(=N)NC2CCS(=O)(=O)CC2)c1=O)c1cc(ccc1)C(F)(F)F

> <pd_targets>
{BRD9,BRD7,BRD4}

> <pathway_gtopdb>
{"Epigenetic regulator",Reader,Bromodomain}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","Enzymatic bromodomain-containing proteins","Bromodomain kinase (BRDK) family"}

> <pathway_reactome>
{"Gene expression (Transcription)",Disease,"RNA Polymerase II Transcription","Infectious disease","Generic Transcription Pathway","SARS-CoV Infections","Transcriptional Regulation by TP53","Potential 
therapeutics for SARS","Regulation of TP53 Activity","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
{BRD9}

> <broad_moa>
{"bromodomain inhibitor"}

> <synonyms>
{BRD,I-BRD9,IBRD9,1714146-59-4,1714146594,GSK602,CHEMBL3769507,H1B,"compound 45 (PMID 25856009)",GTPL8397,"I-BRD9 (GSK602)","IBRD9 (GSK602)",SCHEMBL21259435,SCHEMBL21752089,BCP17832,EX-A1639,EXA1639,B
DBM50147620,AKOS027423696,ZINC231374665,CCG-269672,CCG269672,CS-5587,CS5587,"I-BRD9, >=98 (HPLC)","IBRD9, >=98 (HPLC)",SB19813,AK4752,T6859}

> <pdid>
PD000002

> <targets>
{BRD9,Epigenetic Reader Domain}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{91668541}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    4.2146   -6.5095    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.8976    0.7500    0.0000 N   0  0
   -2.5998    3.0004    0.0000 O   0  0
   -3.8982    2.2498    0.0000 O   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.8372   -5.2877    0.0000 N   0  0
    0.9498   -6.4949    0.0000 C   0  0
    1.5527   -7.8684    0.0000 O   0  0
   -0.5420   -6.3307    0.0000 C   0  0
   -1.4322   -7.5380    0.0000 C   0  0
   -0.8317   -8.9126    0.0000 F   0  0
   -2.9229   -7.3709    0.0000 C   0  0
   -3.5234   -5.9963    0.0000 C   0  0
   -2.6333   -4.7890    0.0000 C   0  0
   -1.1427   -4.9561    0.0000 C   0  0
   -0.2526   -3.7487    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
  4 16  2  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 26 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22531

> <plate>
PLATE 007

> <well>
G10

> <supplier_cmpd_name>
JNJ-7706621

> <ctcr_id>
6196

> <supplier_cmpd_id>
T6126

> <smiles>
Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F

> <pd_targets>
{STK26,MAP4K2,RIOK1,ALK,MYLK,RIOK3,SRPK1,ACVR1,CLK3,BRSK1,BRSK2,CSNK1G1,PAK4,PLK1,KIT,JAK2,JAK3,CLK1,TYK2,FLT3,FLT4,CSNK1G2,MARK3,MAP2K1,MAP2K2,ABL1,AURKA,CCNB1,CCNB2,CCNB3,CDK1,MAPK1,MAPK3,KDR,RET,FG
FR1,ROCK1,AURKB,DMPK,TEC,STK16,PRKCD,JAK1,TLK1,CDK16,PDGFRA,PDGFRB,MARK4,TNK1,MET,CLK4,EPHA7,MAPK7,PRKD3,CDK7,STK4,MAP4K1,TEK,MAPK10,SIK1,DCLK3,MAPK6,GSK3B,NUAK1,FGFR3,MARK2,MARK1,MAP2K4,CSF1R,TESK1,F
LT1,MAPK15,BMP2K,MERTK,STK3,TIE1,TNNI3K,CDK5,MAPK8,FGFR2,SYK,DCLK2,MAPK4,NUAK2,AAK1,PRKAA2,CDK2,TTK,LIMK1,MELK,GAK,ACVRL1,LIMK2,CDK18,TLK2,MAP2K3,PRKAA1,CCND1,CDK4,CSNK1D,MAP3K9,ACVR2A,COQ8A,PAK5,PDPK
1,EIF2AK2,RPS6KA1,RPS6KA3,RPS6KA4,PIP4K2B,PKN2,ACVR2B,BMX,MAP2K6,RPS6KA2,AXL,MAP4K5,CLK2,CDK9,RIPK1,PLK3,ANKK1,CAMKK1,CAMKK2,CSNK1E,PRKCQ,STK25,IKBKE,STK10,PRKD1,CDK11A,BMPR2,SLK,DCLK1,GSK3A,CSNK2A2,S
IK2,CCNA1,CCNA2,ROS1,MST1R,PIP5K1A,PAK6,PAK3,CDK17,CSNK1G3,TYRO3,EIF2AK4,CDK11B,CDK3,MAP3K12,CDK14,STK17A,LRRK2,ROCK2,AURKC,DAPK3,EPHA6,PLK4,FGR,CSNK1A1,IRAK3,LCK,STK24,NTRK2,GRK5,TAOK1,MAP4K3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","STE protein kinase group","Atypical protein kinase group","TKL protein kinase group","CAMK protein kinase group","CMGC protein kinase group","CK1 protein kinase group"
,"Other protein kinase group","TK protein kinase group","AGC protein kinase group","STE protein kinase STE20 family","Atypical protein kinase RIO family","TKL protein kinase STKR family","CAMK protein
 kinase MLCK family","CMGC protein kinase SRPK family","CMGC protein kinase CLK family","CAMK protein kinase CAMK1 family","CK1 protein kinase CK1 family","Other protein kinase PLK family","Tyrosine p
rotein kinase PDGFR family","Tyrosine protein kinase JakA family","Tyrosine protein kinase VEGFR family","STE protein kinase STE7 family","Tyrosine protein kinase Abl family","Other protein kinase AUR
 family","CMGC protein kinase CDK family","CMGC protein kinase MAPK family","Tyrosine protein kinase Ret family","Tyrosine protein kinase FGFR family","AGC protein kinase DMPK family","Tyrosine protei
n kinase Tec family","Other protein kinase NAK family","AGC protein kinase PKC family","Other protein kinase TLK family","Tyrosine protein kinase Ack family","Tyrosine protein kinase Met family","Tyro
sine protein kinase Eph family","CAMK protein kinase PKD family","Tyrosine protein kinase Tie family","CAMK protein kinase DCAMK1 family","CMGC protein kinase GSK family","TKL protein kinase LISK fami
ly","Tyrosine protein kinase Axl family","TKL protein kinase MLK family","Tyrosine protein kinase Syk family","Other protein kinase TTK family","AGC protein kinase PDK1 subfamily","Other protein kinas
e PEK family","AGC protein kinase RSK family","AGC protein kinase PKN family","TKL protein kinase RIPK family","Other protein kinase CAMKK family","Other protein kinase CK2 family","Tyrosine protein k
inase Sev family","CAMK protein kinase DAPK family","TKL protein kinase LRRK family","Tyrosine protein kinase Src family","TKL protein kinase IRAK family","Tyrosine protein kinase Trk family","AGC pro
tein kinase GRK family","STE protein kinase YSK subfamily","STE protein kinase KHS subfamily","Atypical protein kinase RIO1 subfamily","TKL protein kinase STKR Type 1 subfamily","Atypical protein kina
se RIO3 subfamily","TKL protein kinase STKR1","CAMK protein kinase BRSK subfamily","STE protein kinase PAKB subfamily","CAMK protein kinase MARK subfamily","CMGC protein kinase CDC2 subfamily","CMGC p
rotein kinase ERK1","AGC protein kinase ROCK subfamily","AGC protein kinase GEK subfamily","AGC protein kinase PKC delta subfamily","CMGC protein kinase TAIRE subfamily","CMGC protein kinase ERK5","CM
GC protein kinase CDK7 subfamily","STE protein kinase MST subfamily","CMGC protein kinase JNK subfamily","CAMK protein kinase QIK subfamily","CMGC protein kinase ERK3","CAMK protein kinase NuaK subfam
ily","TKL protein kinase TESK subfamily","TKL protein kinase HH498 subfamily","CMGC protein kinase CDK5 subfamily","CAMK protein kinase AMPK subfamily","TKL protein kinase LIMK subfamily","CAMK protei
n kinase MELK subfamily","CMGC protein kinase PCTAIRE","TKL protein kinase MLK subfamily","TKL protein kinase STKR Type 2 subfamily","Other protein kinase PKR","AGC protein kinase RSK subfamily","AGC 
protein kinase MSK subfamily","CMGC protein kinase CDK9 subfamily","Other protein kinase Meta subfamily","STE protein kinase SLK subfamily","CMGC protein kinase PITSLRE subfamily","STE protein kinase 
PAKA subfamily","CK1 protein kinase CK1-g","Other protein kinase GCN2 subfamily","CMGC protein kinase PFTAIRE","AGC protein kinase GRK subfamily","STE protein kinase TAO subfamily"}

> <pathway_chembl>
{Enzymes,Receptors,"Kinases (EC 2.7.x.x)","Catalytic receptors","STE: Homologs of yeast Sterile 7","Sterile 11","Sterile 20 kinases",Atypical,"Receptor kinases","CAMK: Calcium/calmodulin-dependent pro
tein kinases","CMGC: Containing CDK",MAPK,GSK3,"CLK families","CK1: Casein kinase 1","AGC: Containing PKA",PKG,"PKC families","Lipid modifying kinases","STE20 family","RIO family","TK: Tyrosine kinase
","Myosin Light Chain Kinase (MLCK) family","SRPK family","TKL: Tyrosine kinase-like","CLK family","CAMK-like (CAMKL) family","Casein kinase 1 (CK1) family","Other protein kinases","STE7 family","DMPK
 family","Protein kinase C (PKC) family","Cyclin-dependent kinase (CDK) family","Mitogen-activated protein kinases (MAP kinases)","Protein kinase D (PKD) family","DCAMKL family","Glycogen synthase kin
ase (GSK) family","ABC1 family","PDK1 family","RSK family","Type II PIP kinases (1-phosphatidylinositol-5-phosphate 4-kinase family)","Protein kinase N (PKN) family","Type I PIP kinases (1-phosphatidy
linositol-4-phosphate 5-kinase family)","Death-associated kinase (DAPK) family","G protein-coupled receptor kinases (GRKs)","YSK subfamily","KHS subfamily","RIO1 subfamily","Receptor tyrosine kinases 
(RTKs)","RIO3 subfamily","Receptor serine/threonine kinase (RSTK) family","BRSK subfamily","PAKB subfamily","Polo-like kinase (PLK) family","Non-receptor tyrosine kinases (nRTKs)","MARK subfamily","Au
rora kinase (Aur) family","Rho kinase","GEK subfamily","NAK family","Delta subfamily","Tousled-like kinase (TLK) family","TAIRE subfamily","ERK subfamily","CDK7 subfamily","MST subfamily","JNK subfami
ly","QIK subfamily","GSK subfamily","NuaK subfamily","LIM domain kinase (LISK) family","Erk7 subfamily","Numb-associated kinase (NAK) family","Mixed Lineage Kinase (MLK) family","CDK5 subfamily","AMPK
 subfamily","CDK1 subfamily","TTK family","MELK subfamily","ABC1-B subfamily","PEK family","RSK subfamily","MSK subfamily","CDK9 subfamily","Receptor interacting protein kinase (RIPK) family","CAMKK f
amily","IKK family","SLK subfamily","PITSLRE subfamily","Casein kinase 2 (CK2) family","PAKA subfamily","Leucine-rich repeat kinase (LRRK) family","Interleukin-1 receptor-associated kinase (IRAK) fami
ly","GRK4 subfamily","TAO subfamily","Type XIX RTKs: Leukocyte tyrosine kinase (LTK) receptor family","Type I receptor serine/threonine kinases","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family",
"Janus kinase (JakA) family","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family","Abl family","Type XIV RTKs: RET","Type V RTKs: FGF (fibroblast growth factor) receptor family","
Tec family","Ack family","Type X RTKs: HGF (hepatocyte growth factor) receptor family","Type XIII RTKs: Ephrin receptor family","Type XII RTKs: TIE family of angiopoietin receptors","TESK subfamily","
Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family","HH498 subfamily","Syk family","LIMK subfamily","MLK subfamily","Type II receptor serine/threonine kinases","Other PEK family kinases","Me
ta subfamily","Type XVII RTKs: ROS receptors","GCN2 subfamily","LZK subfamily","Src family","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{"Programmed Cell Death","Metabolism of RNA","Signal Transduction","Developmental Biology","Cell Cycle",Disease,"Immune System",Metabolism,"Gene expression (Transcription)","Muscle contraction","Organ
elle biogenesis and maintenance","Circadian Clock","Cell-Cell communication",Hemostasis,"Vesicle-mediated transport","Neuronal System","Cellular responses to external stimuli",Apoptosis,"rRNA processi
ng","Signaling by Rho GTPases","Nervous system development",Mitotic,"Diseases of signal transduction by growth factor receptors and second messengers","Cytokine Signaling in Immune system","Signaling 
by Receptor Tyrosine Kinases","Metabolism of lipids","Infectious disease","RNA Polymerase II Transcription","Cardiac conduction","Intracellular signaling by second messengers","Cilium Assembly","Innat
e Immune System","Signaling by Hippo","MAPK family signaling cascades","Cell junction organization","Cell surface interactions at the vascular wall","Membrane Trafficking","Signaling by TGFB family me
mbers","Signaling by NODAL","Transmission across Chemical Synapses","Signaling by GPCR","Cellular responses to stress","Signaling by Non-Receptor Tyrosine Kinases","Apoptotic execution phase","rRNA pr
ocessing in the nucleus and cytosol","RHO GTPase Effectors","Axon guidance","Mitotic G2-G2/M phases","Signaling by KIT in disease","Mitotic G1 phase and G1/S transition","Signaling by Interleukins","I
nterferon Signaling","Signaling by Insulin receptor","Signaling by VEGF","Sphingolipid metabolism","Oncogenic MAPK signaling","Signaling by NTRKs","Leishmania infection","Generic Transcription Pathway
","Signaling by FGFR in disease","M Phase","Ion homeostasis","DAG and IP3 signaling","Signaling by PDGFR in disease","PIP3 activates AKT signaling","Anchoring of the basal body to the plasma membrane"
,"Toll-like Receptor Cascades","HIV Infection","MAPK1/MAPK3 signaling","MAPK6/MAPK4 signaling","SARS-CoV Infections","Cell-extracellular matrix interactions","Clathrin-mediated endocytosis","Regulatio
n of mitotic cell cycle","trans-Golgi Network Vesicle Budding","Signaling by BMP","Regulation of signaling by NODAL","Influenza Infection","Phospholipid metabolism","Neurotransmitter receptors and pos
tsynaptic signal transmission","GPCR downstream signalling","Neutrophil degranulation","Signaling by MST1","Response of EIF2AK4 (GCN2) to amino acid deficiency","Signaling by PTK6","Caspase activation
 via extrinsic apoptotic signalling pathway","Apoptotic cleavage of cellular proteins","Major pathway of rRNA processing in the nucleolus and cytosol","RHO GTPases activate PAKs","Signaling by ROBO re
ceptors","G2/M Transition","Drug resistance of KIT mutants","G1 Phase","Interleukin-2 family signaling","Interferon alpha/beta signaling","Insulin receptor signalling cascade","VEGF ligand-receptor in
teractions","Sphingolipid de novo biosynthesis","Signaling by RAS mutants","Signaling by NTRK1 (TRKA)","Parasite infection","Transcriptional Regulation by TP53","VEGFA-VEGFR2 Pathway","RET signaling",
"Signaling by FGFR1 in disease","Semaphorin interactions","Mitotic Metaphase and Anaphase",Interleukin-3,"Interleukin-5 and GM-CSF signaling","CaM pathway","Antiviral mechanism by IFN-stimulated genes
","Drug resistance of PDGFR mutants","Negative regulation of the PI3K/AKT network","EPH-Ephrin signaling","Toll Like Receptor 5 (TLR5) Cascade","HIV Life Cycle","RAF/MAP kinase cascade","SARS-CoV-1 In
fection","Signaling by FGFR3 in disease","Transcriptional Regulation by VENTX","Regulation of cytoskeletal remodeling and cell spreading by IPP complex components","Signaling by FGFR2 in disease","Lei
shmania parasite growth and survival","Cargo recognition for clathrin-mediated endocytosis","APC/C-mediated degradation of cell cycle proteins","Golgi Associated Vesicle Biogenesis","NS1 Mediated Effe
cts on Host Pathways","L1CAM interactions","RHO GTPases activate PKNs","PI Metabolism","Toll Like Receptor 4 (TLR4) Cascade","Activation of NMDA receptors and postsynaptic events","G alpha (i) signall
ing events","PTK6 promotes HIF1A stabilization","Caspase activation via Dependence Receptors in the absence of ligand","Toll Like Receptor 2 (TLR2) Cascade","Host Interactions of HIV factors","G alpha
 (q) signalling events","Activation of RAC1","Centrosome maturation","Dasatinib-resistant KIT mutants","Cyclin D associated events in G1","Interleukin-15 signaling","Regulation of IFNA signaling","IRS
-mediated signalling","VEGF binds to VEGFR leading to receptor dimerization","Signaling downstream of RAS mutants","Signalling to ERKs","Leishmania phagocytosis","Regulation of TP53 Activity","VEGFR2 
mediated cell proliferation","FGFR1 mutant receptor activation","Sema4D in semaphorin signaling","Mitotic Anaphase","Calmodulin induced events","ISG15 antiviral mechanism","Imatinib-resistant PDGFR mu
tants",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","EPHA-mediated growth cone collapse","MyD88 cascade initiated on plasma membrane","Late Phase of HIV Life Cycle","SARS-CoV-1 Genome Replication 
and Transcription","Signaling by FGFR3 point mutants in cancer","FGFR2 mutant receptor activation","Anti-inflammatory response favouring Leishmania parasite infection","Activation of APC/C and APC/C:C
dc20 mediated degradation of mitotic proteins","Inhibition of PKR","Recycling pathway of L1","Synthesis of PIPs at the plasma membrane","MyD88-independent TLR4 cascade","Post NMDA receptor activation 
events","Visual phototransduction","Ephrin signaling","Toll Like Receptor TLR6:TLR2 Cascade","The role of Nef in HIV-1 replication and disease pathogenesis","Activation of TRKA receptors","Loss of pro
teins required for interphase microtubule organization from the centrosome","PI3K Cascade","Prolonged ERK activation events","FCGR3A-mediated phagocytosis","Regulation of TP53 Activity through Phospho
rylation","Signaling by activated point mutants of FGFR1","Sema4D induced cell migration and growth-cone collapse","Separation of Sister Chromatids","Sema4D mediated inhibition of cell attachment and 
migration","MAP kinase activation","Transcription of the HIV genome","Replication of the SARS-CoV-1 genome","FGFR3 mutant receptor activation","Activated point mutants of FGFR2","FCGR3A-mediated IL10 
synthesis","Regulation of TP53 Expression and Degradation","APC/C:Cdc20 mediated degradation of mitotic proteins","Regulation of TP53 Activity through Acetylation","TRIF(TICAM1)-mediated TLR4 signalin
g","Activation of RAC1 downstream of NMDARs","Activation of AMPK downstream of NMDARs","The phototransduction cascade","Recruitment of mitotic centrosome proteins and complexes","MyD88:MAL(TIRAP) casc
ade initiated on plasma membrane","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","NGF-independant TRKA activation","Loss of Nlp from mitotic centrosom
es","Frs2-mediated activation","MAPK targets/ Nuclear events mediated by MAP kinases","HIV Transcription Elongation","Signaling by activated point mutants of FGFR3","JNK (c-Jun kinases) phosphorylatio
n and  activation mediated by activated human TAK1","Regulation of TP53 Degradation","APC:Cdc20 mediated degradation of cell cycle proteins prior to satisfation of the cell cycle checkpoint","activate
d TAK1 mediates p38 MAPK activation","PI5P Regulates TP53 Acetylation","IKK complex recruitment mediated by RIP1",Inactivation,"recovery and regulation of the phototransduction cascade","Activation of
 IRF3/IRF7 mediated by TBK1/IKK epsilon","Nef Mediated CD4 Down-regulation","ERK/MAPK targets","Tat-mediated elongation of the HIV-1 transcript","Activation of the AP-1 family of transcription factors
","Cdc20:Phospho-APC/C mediated degradation of Cyclin A","CREB phosphorylation","ERKs are inactivated","Formation of HIV-1 elongation complex containing HIV-1 Tat"}

> <broad_targets>
{AURKA,AURKB,CDK1,CDK2}

> <broad_moa>
{"CDK inhibitor"}

> <synonyms>
{JNJ-7706621,JNJ7706621,443797-96-4,443797964,UNII-74GK72DON8,UNII74GK72DON8,RWJ-387252,RWJ387252,74GK72DON8,CHEMBL191003,"JNJ 7706621","Aurora Kinase/Cdk Inhibitor",3ama,SKE,JNJ-770662,JNJ770662,Kino
me_3748,Kinome3748,Kinome-3748,"Kinome 3748",PubChem22455,cc-474,cc474,MLS006011037,BDBM6866,GTPL5932,SCHEMBL1060773,C15H12F2N6O3S,CHEBI:9,T6126,S1249}

> <pdid>
PD011042

> <targets>
{"Aurora / CDK",CDK,"Aurora Kinase"}

> <classes>
{"Cell Cycle"}

> <pubchem_cids>
{5330790}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 46  0  0  0  0            999 V2000
    7.3532    1.3071    0.0000 C   0  0
    5.8532    1.3040    0.0000 O   0  0
    5.1047    0.0031    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.2737    3.8235    0.0000 C   0  0
    2.8432    5.2111    0.0000 C   0  0
    4.3298    5.4118    0.0000 C   0  0
    5.2468    4.2247    0.0000 C   0  0
    4.6773    2.8370    0.0000 C   0  0
    4.9024    6.7990    0.0000 N   0  0
    6.3901    6.9977    0.0000 C   0  0
    7.3050    5.8090    0.0000 O   0  0
    6.9627    8.3849    0.0000 N   0  0
    8.4504    8.5835    0.0000 C   0  0
    9.0248    9.9692    0.0000 C   0  0
   10.5120   10.1647    0.0000 C   0  0
   11.4249    8.9745    0.0000 C   0  0
   10.8506    7.5888    0.0000 C   0  0
    9.3634    7.3933    0.0000 C   0  0
   11.7640    6.3979    0.0000 C   0  0
   13.2513    6.5925    0.0000 F   0  0
   11.1892    5.0124    0.0000 F   0  0
   12.6763    5.2073    0.0000 F   0  0
    8.1119   11.1595    0.0000 F   0  0
    1.9262    6.3982    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
    3.1905   -2.6376    0.0000 C   0  0
    4.6589   -2.9478    0.0000 N   0  0
    5.1272   -4.3728    0.0000 C   0  0
    6.5954   -4.6799    0.0000 C   0  0
    7.5954   -3.5619    0.0000 O   0  0
    7.1272   -2.1368    0.0000 C   0  0
    5.6590   -1.8298    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 29  1  0
 11 30  1  0
  7 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  2  3
 34  6  1  0
 31 35  1  0
  5 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 37  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22532

> <plate>
PLATE 007

> <well>
G11

> <supplier_cmpd_name>
ACTB-1003

> <ctcr_id>
12258

> <supplier_cmpd_id>
T4318

> <smiles>
COCC1=C(N2C(=C1C3=CC(=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)F)C(=NC=N2)N)CN5CCOCC5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{KDR,TEK}

> <broad_moa>
{"FGFR inhibitor","VEGFR inhibitor"}

> <synonyms>
{CTB100,Q27258717,ACTB-1003,ACTB1003,939805-30-8,939805308,UNII-44750KD9OE,UNII44750KD9OE,EOC317,44750KD9OE,"ACTB 1003",SCHEMBL275751,CHEMBL3991934,EX-A536,EXA536,BCP13578,MFCD25976782,NSC799324,ZINC6
8247511,CS-3723,CS3723,NSC-799324,SB17196,NCGC00481611-02,NCGC0048161102,DA-40320,DA40320,HY-16025,HY16025,QC-11754,QC11754,FT-0700,FT0700,T4318}

> <pdid>
PD063390

> <targets>
{FGFR1,VEGFR2,Tie-2,FGFR,VEGFR}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{23653175}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 23 24  0  0  0  0            999 V2000
    3.8983   -0.7512    0.0000 C   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 C   0  0
    3.8975   -2.2510    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -4.6065    0.0000    0.0000 O   0  0
   -2.7248    1.2135    0.0000 O   0  0
   -4.1845   -1.4996    0.0000 C   0  0
   -4.8540   -0.7568    0.0000 F   0  0
   -4.6478   -2.9263    0.0000 F   0  0
   -5.6516   -1.8120    0.0000 F   0  0
   -1.7034   -2.3121    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2985    3.7517    0.0000 C   0  0
   -1.2993    3.7504    0.0000 C   0  0
   -0.0007    4.5008    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  8  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 11 19  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22533

> <plate>
PLATE 007

> <well>
H2

> <supplier_cmpd_name>
rac-BHFF

> <ctcr_id>
12446

> <supplier_cmpd_id>
T4176

> <smiles>
CC(C)(C)c1cc(c2c(c1)C(C(=O)O2)(C(F)(F)F)O)C(C)(C)C

> <pd_targets>
{GABBR1,GABBR2,KCTD12,KCTD16,KCTD8}

> <pathway_gtopdb>
{"Membrane receptor","Family C G protein-coupled receptor","Small molecule receptor (family C GPCR)","Neurotransmitter receptor (family C GPCR)","GABA-B receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","GABA<sub>B</sub> receptors"}

> <pathway_reactome>
{}

> <broad_targets>
{GABBR1}

> <broad_moa>
{"GABA receptor positive allosteric modulator"}

> <synonyms>
{ACBHF,"RAC BHFF",123557-91-5,123557915,BHFF,rac-BHFF,racBHFF,CHEMBL2322946,ACMC-20emwz,ACMC20emwz,SCHEMBL2371840,GTPL10267,DTXSID50402030,"rac BHFF, >=98 (HPLC)","5,7-ditert-butyl-3-hydroxy-3-(triflu
oromethyl)-1-benzofuran-2-one","5,7ditertbutyl3hydroxy3(trifluoromethyl)1benzofuran2one",BDBM50427614,STK770129,AKOS001738667,CCG-22,CCG22,T4176}

> <pdid>
PD038600

> <targets>
{GABAB}

> <classes>
{"Membrane transporter/Ion channel",Neuroscience}

> <pubchem_cids>
{4332683}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 33 36  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
    2.6191   -7.4957    0.0000 O   0  0
    3.9225   -8.2398    0.0000 C   0  0
    3.9330   -9.7398    0.0000 N   0  0
    5.2372  -10.4808    0.0000 C   0  0
    6.5310   -9.7218    0.0000 C   0  0
    6.5206   -8.2218    0.0000 C   0  0
    5.2164   -7.4808    0.0000 C   0  0
    7.8359  -10.4632    0.0000 C   0  0
    7.8472  -11.9631    0.0000 F   0  0
    9.1295   -9.7038    0.0000 F   0  0
    9.1405  -11.2036    0.0000 F   0  0
   -0.0031    3.0008    0.0000 C   0  0
    1.2946    3.7531    0.0000 O   0  0
   -1.3039    3.7494    0.0000 N   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -2.6061    6.0003    0.0000 N   0  0
   -2.6061    7.5003    0.0000 N   0  0
   -1.3071    8.2503    0.0000 C   0  0
   -0.0080    7.5003    0.0000 C   0  0
   -0.0080    6.0003    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  3 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 28  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22534

> <plate>
PLATE 007

> <well>
H3

> <supplier_cmpd_name>
PF-04457845

> <ctcr_id>
11849

> <supplier_cmpd_id>
T4323

> <smiles>
C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4

> <pd_targets>
{HTR2A,FAAH,CYP3A4,CNR1,CNR2,CYP2D6}

> <pathway_gtopdb>
{"Membrane receptor",Enzyme,"Family A G protein-coupled receptor",Hydrolase,"Cytochrome P450","Small molecule receptor (family A GPCR)","Cytochrome P450 family 3","Cytochrome P450 family 2","Monoamine
 receptor","Cytochrome P450 family 3A","Lipid-like ligand receptor (family A GPCR)","Cytochrome P450 family 2D","Serotonin receptor","Cytochrome P450 3A4","Cannabinoid receptor","Cytochrome P450 2D6"}

> <pathway_chembl>
{Receptors,Enzymes,"G protein-coupled receptors","Endocannabinoid turnover","Cytochrome P450","5-Hydroxytryptamine receptors","<i>N</i>-Acylethanolamine turnover","CYP3 family","Cannabinoid receptors"
,"CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{"Signal Transduction",Metabolism,"Signaling by GPCR","Metabolism of lipids","Biological oxidations","GPCR ligand binding","Fatty acid metabolism","Biosynthesis of specialized proresolving mediators (
SPMs)","GPCR downstream signalling","Phase I - Functionalization of compounds","Class A/1 (Rhodopsin-like receptors)","Arachidonic acid metabolism","Biosynthesis of DHA-derived SPMs","G alpha (i) sign
alling events","Cytochrome P450 - arranged by substrate type","Amine ligand-binding receptors","Biosynthesis of maresins",Xenobiotics,"Serotonin receptors","Biosynthesis of maresin-like SPMs","CYP2E1 
reactions"}

> <broad_targets>
{FAAH}

> <broad_moa>
{"FAAH inhibitor"}

> <synonyms>
{F0445784,PF-04457845,PF04457845,1020315-31-4,1020315314,UNII-H4C81M8YYW,UNIIH4C81M8YYW,"PF 04457845",H4C81M8YYW,CHEMBL1651534,C23H20F3N5O2,"compound 23 (PMID: 21666860)",GTPL6694,SCHEMBL1010408,DTXSI
D00144539,BCP05805,EX-A2309,EXA2309,3968AH,BDBM50335377,MFCD18782721,s2421,ZINC66111849,T4323}

> <pdid>
PD012760

> <targets>
{hFAAH,rFAAH,Autophagy,FAAH}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease,Neuronal Signaling}

> <pubchem_cids>
{24771824}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 44  0  0  0  0            999 V2000
    2.5800    0.0305    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -1.8032    3.1233    0.0000 N   0  0
   -0.3115    2.9665    0.0000 N   0  0
    0.6928    4.0817    0.0000 C   0  0
    0.3384    5.5341    0.0000 C   0  0
    1.4233    6.5700    0.0000 C   0  0
    2.8628    6.1485    0.0000 C   0  0
    3.2175    4.6910    0.0000 C   0  0
    2.1327    3.6551    0.0000 C   0  0
    3.9504    7.1827    0.0000 C   0  0
    5.3893    6.7591    0.0000 O   0  0
    3.5982    8.6408    0.0000 N   0  0
    1.0654    8.0276    0.0000 N   0  0
   -0.3756    8.4473    0.0000 C   0  0
   -0.7354    9.9035    0.0000 C   0  0
   -2.1764   10.3201    0.0000 C   0  0
   -3.2577    9.2804    0.0000 C   0  0
   -2.8979    7.8242    0.0000 C   0  0
   -1.4569    7.4076    0.0000 C   0  0
   -4.7003    9.6942    0.0000 O   0  0
   -5.7807    8.6525    0.0000 C   0  0
   -5.4184    7.1969    0.0000 O   0  0
   -7.2233    9.0663    0.0000 C   0  0
   -8.3031    8.0251    0.0000 N   0  0
   -3.8788    1.4412    0.0000 C   0  0
   -4.3429    0.0148    0.0000 F   0  0
   -4.8824    2.5560    0.0000 F   0  0
   -5.3461    1.1297    0.0000 F   0  0
    1.2638   -2.2496    0.0000 C   0  0
    9.1901    5.5449    0.0000 C   0  0
    9.1901    4.0449    0.0000 S   0  0
    7.8909    3.2953    0.0000 O   0  0
   10.4894    3.2953    0.0000 O   0  0
    9.1901    2.5449    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  2  1  0
  5  9  1  0
  9 10  2  3
 10 11  1  0
 11  4  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
  9 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  2 37  1  0
 38 39  1  0
 39 40  2  0
 39 41  2  0
 39 42  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22535

> <plate>
PLATE 007

> <well>
H4

> <supplier_cmpd_name>
PF-04929113 Mesylate

> <ctcr_id>
7230

> <supplier_cmpd_id>
T4342

> <smiles>
CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)OC(=O)CN)C(F)(F)F)C.CS(=O)(=O)O

> <pd_targets>
{HSP90AA1,HSP90AB1}

> <pathway_gtopdb>
{"Other cytosolic protein"}

> <pathway_chembl>
{"Other protein targets","Heat shock proteins"}

> <pathway_reactome>
{"Cell Cycle",Mitotic,"Mitotic G2-G2/M phases","G2/M Transition","Centrosome maturation","Loss of proteins required for interphase microtubule organization from the centrosome","Loss of Nlp from mitot
ic centrosomes"}

> <broad_targets>
{HSP90AA1,HSP90AB1}

> <broad_moa>
{"HSP inhibitor"}

> <synonyms>
{"PF-04929113 mesylate","PF04929113 mesylate","SNX-5422 mesylate","SNX5422 mesylate",1173111-67-5,1173111675,"PF-04929113 (Mesylate)","PF04929113 (Mesylate)",UNII-K3BO8V06RM,UNIIK3BO8V06RM,"1173111-67
-5 (mesylate)","1173111675 (mesylate)",K3BO8V06RM,CHEMBL553939,"PF04929113 Mesylate",DTXSID80151761,BCP17210,BDBM50480379,HY-10213A,HY10213A,AKOS030526284,CS-5494,CS5494,AC-32920,AC32920,AK,T4342,S265
6,"PF-04929113 Mesylate","PF-04929113 (SNX-5422)"}

> <pdid>
PD010902

> <targets>
{HSP}

> <classes>
{}

> <pubchem_cids>
{44195570}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 43 47  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8933    3.7570    0.0000 C   0  0
    3.8933    5.2571    0.0000 C   0  0
    5.1924    6.0071    0.0000 C   0  0
    5.1923    7.5078    0.0000 C   0  0
    3.9801    8.3696    0.0000 C   0  0
    4.4459    9.7954    0.0000 C   0  0
    5.9459    9.7931    0.0000 C   0  0
    6.4072    8.3658    0.0000 S   0  0
    6.4914    5.2571    0.0000 C   0  0
    6.4915    3.7571    0.0000 N   0  0
    5.1925    3.0071    0.0000 C   0  0
    1.2948    3.7517    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -9.0998    3.7409    0.0000 C   0  0
  -10.3985    2.9886    0.0000 N   0  0
  -11.7002    3.7340    0.0000 C   0  0
  -12.9966    2.9795    0.0000 C   0  0
  -12.9914    1.4795    0.0000 N   0  0
  -14.2870    0.7219    0.0000 C   0  0
  -14.2796   -0.7781    0.0000 C   0  0
  -11.6898    0.7340    0.0000 C   0  0
  -10.3933    1.4885    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2440    0.0000 C   0  0
   -7.7981    5.9948    0.0000 F   0  0
   -5.2003    5.9937    0.0000 F   0  0
   -6.4989    6.7440    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -2.6030    2.9977    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13  9  1  0
  8 14  2  3
 14 15  1  0
 15 16  2  3
 16  6  1  0
  5 17  2  0
  3 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 27  1  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 35 40  2  3
 40 22  1  0
 20 41  2  0
 19 42  1  0
 42 43  2  3
 43  2  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22536

> <plate>
PLATE 007

> <well>
H5

> <supplier_cmpd_name>
ALW-II-41-27

> <ctcr_id>
13501

> <supplier_cmpd_id>
T4344

> <smiles>
CC1=C(NC(C2=CC(C3=CC=CS3)=CN=C2)=O)C=C(C(NC4=CC=C(CN5CCN(CC)CC5)C(C(F)(F)F)=C4)=O)C=C1

> <pd_targets>
{DDR2,SRC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase DDR family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)","Type XVI RTKs: DDR (collagen receptor) family","Sr
c family"}

> <pathway_reactome>
{"Extracellular matrix organization","Signal Transduction","Non-integrin membrane-ECM interactions","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signallin
g to ERKs","Signalling to RAS","p38MAPK events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{LWII412,ALW-II-41-27,ALWII4127,1186206-79-0,1186206790,MLS002232274,CHEMBL556140,SCHEMBL20136698,DTXSID80655254,"ALW II-41-27","ALW II4127",BDBM163701,HMS2043H01,HMS2218G07,HMS3333E20,BCP26205,EX-A26
18,EXA2618,ZINC42966573,CS-1203,CS1203,NCGC00390558-01,NCGC0039055801,HY-18007,HY18007,SMR001307828,A12493,W-6044,W6044,T4344}

> <pdid>
PD078928

> <targets>
{Ephrin Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{42628503}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 30  0  0  1  0            999 V2000
    0.8906   -7.7543    0.0000 C   0  0
    0.8403   -6.2551    0.0000 C   0  0
   -0.4810   -5.5489    0.0000 C   0  0  2  0  0  0
   -1.8348   -6.1949    0.0000 C   0  0
   -2.8675   -5.1069    0.0000 N   0  0
   -2.1519   -3.7886    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0  2  0  0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.7248    1.2135    0.0000 N   0  0
   -3.6065    0.0000    0.0000 C   0  0
   -2.7248   -1.2135    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -4.3533   -5.2996    0.0000 C   0  0
   -4.9296   -6.6845    0.0000 O   0  0
   -5.2654   -4.1077    0.0000 N   0  0
   -6.7537   -4.3007    0.0000 C   0  0
   -7.6658   -3.1088    0.0000 C   0  0
   -9.1533   -3.3017    0.0000 F   0  0
   -8.5768   -1.9171    0.0000 F   0  0
   -7.0895   -1.7239    0.0000 F   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
 19 11  1  0
 19  8  1  0
  5 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22537

> <plate>
PLATE 007

> <well>
H6

> <supplier_cmpd_name>
Upadacitinib

> <ctcr_id>
11536

> <supplier_cmpd_id>
T7503

> <smiles>
CC[C@@H]1CN(C[C@@H]1c4cnc3cnc2nccc2n34)C(=O)NCC(F)(F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Upadacitinib,1310726-60-3,1310726603,ABT-494,ABT494,Rinvoq,UNII-4RA0KN46E0,UNII4RA0KN46E0,4RA0KN46E0,"1310726-60-3 (free base)","1310726603 (free base)",MFCD30502663,"Upadacitinib, ABT-494","Upadacit
inib, ABT494","Upadacitinib (USAN/INN)","Upadacitinib (USAN:INN)","Upadacitinib (ABT-494)","Upadacitinib (ABT494)",GTPL9246,SCHEMBL9991056,CHEMBL362,T7503}

> <pdid>

> <targets>
{JAK1,JAK2}

> <classes>
{"JAK/STAT signaling"}

> <pubchem_cids>
{58557659}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 24  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 N   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -3.8943   -3.7525    0.0000 N   0  0
   -2.5964   -3.0004    0.0000 N   0  0
   -6.4924   -3.7566    0.0000 N   0  0
   -3.9015    0.7482    0.0000 C   0  0
   -2.6048    1.5025    0.0000 C   0  0
   -2.6096    3.0025    0.0000 C   0  0
   -3.9111    3.7483    0.0000 C   0  0
   -5.2077    2.9942    0.0000 C   0  0
   -5.2029    1.4942    0.0000 C   0  0
   -3.9158    5.2483    0.0000 F   0  0
    0.0000    3.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13  8  1  0
 11 14  1  0
  9 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 18 21  1  0
  4 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22538

> <plate>
PLATE 007

> <well>
H7

> <supplier_cmpd_name>
AZD4635

> <ctcr_id>
13672

> <supplier_cmpd_id>
T4265

> <smiles>
CC1=NC(=CC(=C1)C2=C(N=C(N=N2)N)C3=CC=C(C=C3)F)Cl

> <pd_targets>
{ADORA2B,ADORA1,ADORA2A}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Nucleotide-like receptor (family A GPCR)","Adenosine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","Adenosine receptors"}

> <pathway_reactome>
{Disease,"Signal Transduction","Infectious disease","Signaling by GPCR","Leishmania infection","GPCR ligand binding","Leishmania parasite growth and survival","Class A/1 (Rhodopsin-like receptors)","A
nti-inflammatory response favouring Leishmania parasite infection","Nucleotide-like (purinergic) receptors","ADORA2B mediated anti-inflammatory cytokines production","Adenosine P1 receptors"}

> <broad_targets>
{}

> <broad_moa>
{"adenosine receptor antagonist"}

> <synonyms>
{AZD4635,1321514-06-0,1321514060,AZD-4635,"6-(2-chloro-6-methylpyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine","6(2chloro6methylpyridin4yl)5(4fluorophenyl)1,2,4triazin3amine",Imaradenant,HTL-1
071,HTL1071,UNII-770140J08A,UNII770140J08A,"AZD 4635",770140J08A,"Imaradenant (INN)","imaradenant (proposed INN)",SCHEMBL2320714,CHEMBL459,T4265}

> <pdid>
PD078547

> <targets>
{A2A}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{86676119}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 46  0  0  1  0            999 V2000
    4.8036   -3.1167    0.0000 O   0  0
    4.0559   -4.4171    0.0000 C   0  0
    2.5551   -4.4192    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.7891   -1.5185    0.0000 C   0  0
   -7.7834   -3.0185    0.0000 C   0  0
   -9.0912   -0.7738    0.0000 O   0  0
   -9.0852   -2.2736    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0  1  0  0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0  1  0  0  0
   -3.4369   -7.6452    0.0000 C   0  0
   -2.8651   -9.0328    0.0000 N   0  0
   -3.7801  -10.2224    0.0000 C   0  0
   -3.2086  -11.6093    0.0000 C   0  0
   -5.2670  -10.0244    0.0000 C   0  0
   -4.9237   -7.4471    0.0000 O   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
    4.8090   -5.7153    0.0000 C   0  0
    6.3090   -5.7153    0.0000 C   0  0
    7.0591   -7.0143    0.0000 C   0  0
    6.3091   -8.3134    0.0000 C   0  0
    7.0592   -9.6124    0.0000 F   0  0
    4.8091   -8.3134    0.0000 C   0  0
    4.0591   -7.0144    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 20 11  1  0
  9 21  1  0
 21 22  2  3
 22  6  1  0
 22 23  1  0
 23  4  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  2  0
 27 34  1  0
 34 35  1  0
 35 24  1  0
  2 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 41 42  2  3
 42 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22539

> <plate>
PLATE 007

> <well>
H8

> <supplier_cmpd_name>
Belizatinib

> <ctcr_id>
12624

> <supplier_cmpd_id>
T4257

> <smiles>
O=C(NC1=NC2=CC=C(CN3CCC(C(C)(O)C)CC3)C=C2N1[C@H]4CC[C@@H](C(NC(C)C)=O)CC4)C5=CC=C(F)C=C5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{"Belizatinib (WHO-DD)","Belizatinib (WHODD)",Belizatinib(TSR-011),Belizatinib(TSR011),"TSR-011 (Belizatinib)","TSR011 (Belizatinib)",Belizatinib,1357920-84-3,1357920843,"Belizatinib (TSR011)",TSR-011
,TSR011,UNII-Z8A6022P3J,UNIIZ8A6022P3J,CHEMBL2172308,Z8A6022P3J,"Belizatinib (INN)","Belizatinib (TSR-011)",SCHEMBL573248,SCHEMBL573249,T4257,T4283,SRI-011381}

> <pdid>
PD086857

> <targets>
{ALK,Trk Receptor}

> <classes>
{Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{57345941}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    2.5895   -6.0034    0.0000 C   0  0
    2.5844   -7.5034    0.0000 C   0  0
    3.8808   -8.2579    0.0000 C   0  0
    5.1824   -7.5124    0.0000 C   0  0
    5.1876   -6.0124    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.8976   -0.7553    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8756   -9.7587    0.0000 S   0  0
    5.1723  -10.5128    0.0000 O   0  0
    5.1771   -9.0130    0.0000 O   0  0
    2.5738  -10.5055    0.0000 C   0  0
    2.5695  -12.0055    0.0000 C   0  0
    1.2684  -12.7518    0.0000 C   0  0
   -0.0285  -11.9981    0.0000 C   0  0
   -0.0243  -10.4981    0.0000 C   0  0
    1.2768   -9.7518    0.0000 C   0  0
   -1.3212   -9.7445    0.0000 F   0  0
    1.2642  -14.2518    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 13  1  0
 17 18  1  0
 18 19  2  3
 19 11  1  0
  3 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 27 29  1  0
 25 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22540

> <plate>
PLATE 007

> <well>
H9

> <supplier_cmpd_name>
GNE-617

> <ctcr_id>
11852

> <supplier_cmpd_id>
T4335

> <smiles>
C1=CC(=CC=C1CNC(=O)C2=CN3C=CN=C3C=C2)S(=O)(=O)C4=CC(=CC(=C4)F)F

> <pd_targets>
{NAMPT,CYP2C9}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 2","Cytochrome P450 family 2C","Cytochrome P450 2C9"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450","CYP2 family: drug metabolising subset"}

> <pathway_reactome>
{Metabolism,"Metabolism of vitamins and cofactors","Biological oxidations","Metabolism of water-soluble vitamins and cofactors","Phase I - Functionalization of compounds","Nicotinate metabolism","Cyto
chrome P450 - arranged by substrate type","Nicotinamide salvaging",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{NE61,GNE-617,GNE617,1362154-70-8,1362154708,"GNE 617",CHEMBL2420629,SCHEMBL12468183,"GNE617;GNE 617",4o28,BCP20092,EX-A2304,EXA2304,BDBM50438936,NSC779407,s6629,ZINC95920765,CS-1695,CS1695,NSC-779407
,NCGC00378624-01,NCGC0037862401,AK547282,BS-15263,BS15263,HY-15766,HY15766,Q27452357,T4335}

> <pdid>
PD057748

> <targets>
{NAMPT}

> <classes>
{Metabolism}

> <pubchem_cids>
{68277611}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 42 48  0  0  1  0            999 V2000
    2.9335   -7.3955    0.0000 F   0  0
    3.8726   -7.7391    0.0000 C   0  0
    5.0230   -6.7765    0.0000 F   0  0
    3.6144   -6.2615    0.0000 F   0  0
    4.1317   -9.2174    0.0000 O   0  0
    5.5411   -9.7331    0.0000 C   0  0
    6.6911   -8.7700    0.0000 C   0  0
    8.1002   -9.2843    0.0000 C   0  0
    8.3593  -10.7617    0.0000 C   0  0
    7.2094  -11.7249    0.0000 C   0  0
    5.8003  -11.2053    0.0000 C   0  0
    4.7299  -12.2572    0.0000 C   0  0
    3.2490  -12.0185    0.0000 N   0  0
    2.5644  -13.3532    0.0000 O   0  0
    3.6222  -14.4167    0.0000 C   0  0
    3.3922  -15.8997    0.0000 C   0  0
    3.8211  -17.2507    0.0000 C   0  0
    2.3671  -16.8821    0.0000 C   0  0
    4.9411  -13.7294    0.0000 C   0  0
    6.2779  -14.4117    0.0000 C   0  0
    7.5377  -13.5959    0.0000 O   0  0
    8.8656  -14.2720    0.0000 C   0  0  2  0  0  0
   10.0956  -14.4501    0.0000 C   0  0
   11.6120  -13.5027    0.0000 C   0  0  1  0  0  0
   12.5253  -14.5691    0.0000 N   0  0
   13.8117  -15.3419    0.0000 C   0  0
   15.1924  -14.7556    0.0000 N   0  0
   16.1759  -15.8871    0.0000 C   0  0
   17.6757  -15.9131    0.0000 C   0  0
   18.4481  -14.6273    0.0000 F   0  0
   18.4031  -17.2250    0.0000 C   0  0
   17.6306  -18.5108    0.0000 C   0  0
   18.3557  -19.8249    0.0000 C   0  0
   19.8554  -19.8535    0.0000 O   0  0
   17.5815  -21.1096    0.0000 O   0  0
   16.1309  -18.4848    0.0000 C   0  0
   15.4035  -17.1730    0.0000 C   0  0
   13.9426  -16.8361    0.0000 S   0  0
   11.2482  -14.5045    0.0000 C   0  0  2  0  0  0
   11.1189  -13.0578    0.0000 C   0  0
   11.7263  -11.8608    0.0000 C   0  0
    9.8750  -15.4055    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
  6 11  2  3
 11 10  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 16  1  0
 15 19  2  3
 19 12  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  2  3
 37 28  1  0
 37 38  1  0
 38 26  1  0
 25 39  1  0
 39 40  1  1
 40 41  1  0
 41 24  1  0
 39 42  1  0
 42 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22541

> <plate>
PLATE 007

> <well>
H10

> <supplier_cmpd_name>
Tropifexor

> <ctcr_id>
11853

> <supplier_cmpd_id>
T4379

> <smiles>
FC(F)(F)OC(C=CC=C1)=C1C2=NOC(C3CC3)=C2CO[C@@H]4C[C@H]5N(C6=NC7=C(F)C=C(C(O)=O)C=C7S6)[C@H](CC5)C4

> <pd_targets>
{NR1H4}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 1","Nuclear hormone receptor subfamily 1 group H","Nuclear hormone receptor subfamily 1 group H member 4"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","1H. Liver X receptor-like receptors"}

> <pathway_reactome>
{Metabolism,"Metabolism of lipids","Metabolism of steroids","Bile acid and bile salt metabolism","Synthesis of bile acids and bile salts","Synthesis of bile acids and bile salts via 27-hydroxycholeste
rol"}

> <broad_targets>
{}

> <broad_moa>
{"FXR agonist"}

> <synonyms>
{Tropifexor,1383816-29-2,1383816292,LJN452,"Tropifexor (LJN452)",NVP-LJN452-NXA,NVPLJN452NXA,LJN-452,UNII-NMZ08KM76Z,UNIINMZ08KM76Z,NMZ08KM76Z,"Tropifexor (USAN)","Tropifexor (INN)","LJN452; Tropifexo
r","Tropifexor (USAN:INN)",GTPL9725,CHEMBL4298169,SCHEMBL17848159,SCHEMBL19178329,SC,T4379}

> <pdid>
PD076515

> <targets>
{FXR,Autophagy}

> <classes>
{Metabolism,Autophagy,Metabolic Enzyme/Protease}

> <pubchem_cids>
{121418176}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 19 20  0  0  0  0            999 V2000
    4.8089   -4.6669    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 S   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    6.4430   -1.8404    0.0000 C   0  0
    7.0533   -0.4702    0.0000 O   0  0
    7.3249   -3.0538    0.0000 O   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  2  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22542

> <plate>
PLATE 007

> <well>
H11

> <supplier_cmpd_name>
4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid

> <ctcr_id>
13694

> <supplier_cmpd_id>
T4303

> <smiles>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{4405986,144059-86-9,144059869,"4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid","4methyl2(4(trifluoromethyl)phenyl)thiazole5carboxylic acid","4-methyl-2-(4-(trifluoromethyl)phenyl)-1
,3-thiazole-5-carboxylic acid","4methyl2(4(trifluoromethyl)phenyl)1,3thiazole5carboxylic acid","4-Methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid","4Methyl2(4(trifluoromethyl)phenyl)thi
azole5carboxylic acid","5-Thiazolecarboxylic aci","5Thiazolecarboxylic aci",T4303}

> <pdid>
PD086851

> <targets>
{NA}

> <classes>
{NA}

> <pubchem_cids>
{2775663}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 29 33  0  0  1  0            999 V2000
   -1.1185  -11.6838    0.0000 O   0  0
    0.3275  -11.2852    0.0000 C   0  0
    1.3955  -12.3385    0.0000 O   0  0
    0.7037   -9.8431    0.0000 C   0  0  1  0  0  0
    1.6947   -8.7547    0.0000 C   0  0
    3.3074   -8.7733    0.0000 C   0  0
    2.9257   -7.3876    0.0000 C   0  0
    1.2807   -7.4815    0.0000 C   0  0
    0.6669   -6.0145    0.0000 C   0  0
    0.7601   -7.1842    0.0000 C   0  0
    0.3755   -8.4473    0.0000 C   0  0  2  0  0  0
   -1.0654   -8.0275    0.0000 N   0  0
   -1.4233   -6.5700    0.0000 C   0  0
   -0.3384   -5.5341    0.0000 N   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1327   -3.6551    0.0000 N   0  0
   -3.2175   -4.6910    0.0000 C   0  0
   -2.8628   -6.1485    0.0000 C   0  0
   -3.9477   -7.1844    0.0000 F   0  0
    0.3114   -2.9665    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  8 11  1  0
 11  4  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 23  1  0
 29 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22543

> <plate>
PLATE 008

> <well>
A2

> <supplier_cmpd_name>
Pimodivir

> <ctcr_id>
13397

> <supplier_cmpd_id>
T4377

> <smiles>
O=C(O)[C@H]5C1CCC(CC1)[C@@H]5Nc2nc(ncc2F)c4cnc3ncc(F)cc34

> <pd_targets>
{GSK3B,GSK3A,PB2}

> <pathway_gtopdb>
{Enzyme,"Unclassified protein",Kinase,"Protein Kinase","CMGC protein kinase group","CMGC protein kinase GSK family"}

> <pathway_chembl>
{Enzymes,"Kinases (EC 2.7.x.x)","CMGC: Containing CDK",MAPK,GSK3,"CLK families","Glycogen synthase kinase (GSK) family","GSK subfamily"}

> <pathway_reactome>
{Disease,"Infectious disease","SARS-CoV Infections","Influenza Infection","SARS-CoV-1 Infection","Export of Viral Ribonucleoproteins from Nucleus","SARS-CoV-1 Genome Replication and Transcription","NE
P/NS2 Interacts with the Cellular Export Machinery","Replication of the SARS-CoV-1 genome"}

> <broad_targets>
{}

> <broad_moa>
{antiviral}

> <synonyms>
{Pimodivir,1629869-44-8,1629869448,UNII-DFC121MXC3,UNIIDFC121MXC3,VX-787,VX787,DFC121MXC3,JNJ872,CHEMBL3318007,JNJ-63623872-ZCD,JNJ63623872ZCD,JNJ63623872,JNJ-63623872,21G,"Pimodivir (USAN)",Pimodivir
(VX-787,Pimodivir(VX787,4p1u,"Pimodivir (USAN/INN)","Pimodivir (VX-787)","Pimodivir (VX787)",SCHEMBL2128140,SCHEMBL16728380,SCHEM,T4377}

> <pdid>
PD063680

> <targets>
{Influenza A polymerases,Influenza Virus}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{67286591}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    7.7846   -8.9863    0.0000 F   0  0
    6.4719   -8.2606    0.0000 C   0  0
    5.1520   -8.9732    0.0000 F   0  0
    7.7747   -7.5171    0.0000 C   0  0
    7.7822   -6.0171    0.0000 C   0  0
    6.4870   -5.2605    0.0000 N   0  0
    5.1842   -6.0040    0.0000 C   0  0
    5.1766   -7.5040    0.0000 C   0  0
    6.4915   -3.7597    0.0000 C   0  0
    7.7931   -3.0140    0.0000 O   0  0
    5.1945   -3.0045    0.0000 C   0  0
    5.1969   -1.5045    0.0000 C   0  0
    3.8991   -0.7525    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5965   -3.0004    0.0000 C   0  0
    3.8943   -3.7525    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.5551    4.4192    0.0000 C   0  0
   -4.0559    4.4171    0.0000 N   0  0
   -4.8090    5.7152    0.0000 C   0  0
   -4.0613    7.0156    0.0000 O   0  0
   -6.3098    5.7131    0.0000 C   0  0
   -7.0630    7.0113    0.0000 C   0  0
   -8.5638    7.0091    0.0000 C   0  0
   -9.3184    8.3055    0.0000 C   0  0
  -10.8184    8.3002    0.0000 C   0  0
  -11.5639    6.9986    0.0000 C   0  0
  -13.0639    6.9934    0.0000 N   0  0
  -10.8093    5.7022    0.0000 N   0  0
   -9.3093    5.7074    0.0000 C   0  0
   -2.4133    1.7530    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987   -1.5004    0.0000 C   0  0
   -3.8991   -0.7525    0.0000 C   0  0
   -5.1969   -1.5046    0.0000 C   0  0
   -5.1945   -3.0046    0.0000 C   0  0
   -6.4924   -3.7566    0.0000 F   0  0
   -3.8943   -3.7525    0.0000 C   0  0
   -2.5964   -3.0004    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 28  1  0
 21 35  1  0
 35 36  1  0
 36 19  2  0
 36 37  1  0
 37 38  2  0
 38 17  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 39  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22544

> <plate>
PLATE 008

> <well>
A3

> <supplier_cmpd_name>
KPT-9274

> <ctcr_id>
11855

> <supplier_cmpd_id>
T4354

> <smiles>
FC1(F)CCN(CC1)C(=O)c2ccc(cc2)c4cc6cc(CNC(=O)/C=C/c3ccc(N)nc3)oc6c(c4)c5ccc(F)cc5

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"NAMPT inhibitor"}

> <synonyms>
{PT927,KPT-9274,KPT9274,1643913-93-2,1643913932,PAK4-IN-1,PAK4IN1,UNII-9T56TV18X7,UNII9T56TV18X7,9T56TV18X7,"Kpt 9274",CHEMBL4297467,PAK4-IN-1KPT9274,PAK4IN1KPT9274,SCHEMBL16345416,SCHEMBL16348032,GTP
L10593,EX-A563,EXA563,BCP10637,"KPT 9274;KPT9274",MFCD30207881,NSC792970,s8444,ZINC253387914,CCG-270228,CCG270228,CS-51,CS51,T4354}

> <pdid>
PD060931

> <targets>
{NAMPT,PAK4}

> <classes>
{Metabolism,"Cytoskeletal Signaling"}

> <pubchem_cids>
{117779453}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 22 23  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.8991    0.7525    0.0000 C   0  0
    5.1969    1.5046    0.0000 C   0  0
    5.1945    3.0046    0.0000 C   0  0
    3.8943    3.7525    0.0000 C   0  0
    2.5964    3.0004    0.0000 C   0  0
    6.4915    3.7597    0.0000 C   0  0
    7.7930    3.0141    0.0000 O   0  0
    6.4870    5.2606    0.0000 N   0  0
    7.7840    6.0157    0.0000 N   0  0
    7.7795    7.5165    0.0000 C   0  0
    9.0765    8.2717    0.0000 C   0  0
    9.0719    9.7725    0.0000 C   0  0
   10.3682   10.5272    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22545

> <plate>
PLATE 008

> <well>
A4

> <supplier_cmpd_name>
SR-4370

> <ctcr_id>
12337

> <supplier_cmpd_id>
T4389

> <smiles>
Fc1c(cccc1F)c2ccc(cc2)C(=O)NNCCCC

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{R437,SR-4370,SR4370,1816294-67-3,1816294673,"N'-butyl-2',3'-difluoro-(1,1'-biphenyl)-4-carbohydrazide","N'butyl2',3'difluoro(1,1'biphenyl)4carbohydrazide",SCHEMBL17141703,BCP29031,EX-A1827,EXA1827,s2
132,"SR 4370","SR 4370; SR4370",BS-16146,BS16146,SR-?4370,SR?4370,HY-111400,HY111400,CS-0040447,CS0040447,A16899,C(CCC)NNC(=O)C1=CC=C(C=C1)C1=C(C(=CC=C1)F)F,T4389}

> <pdid>
PD078567

> <targets>
{HDAC1,HDAC2,HDAC3}

> <classes>
{Chromatin/Epigenetic}

> <pubchem_cids>
{118418385}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 29  0  0  0  0            999 V2000
    1.2948   -3.7516    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    0.6928    4.0817    0.0000 C   0  0
    0.3384    5.5341    0.0000 C   0  0
    1.4233    6.5700    0.0000 C   0  0
    2.8628    6.1485    0.0000 N   0  0
    3.9477    7.1844    0.0000 C   0  0
    3.2175    4.6910    0.0000 C   0  0
    2.1327    3.6551    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    7.7905   -6.0071    0.0000 F   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
  7 18  1  0
 18 19  2  3
 19  4  1  0
  2 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 20  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22546

> <plate>
PLATE 008

> <well>
A5

> <supplier_cmpd_name>
LY 334370

> <ctcr_id>
12059

> <supplier_cmpd_id>
T4266

> <smiles>
O=C(NC1=CC2=C(NC=C2C3CCN(C)CC3)C=C1)C4=CC=C(F)C=C4

> <pd_targets>
{HTR1B,HTR1D,HTR1A,HTR1F}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors"}

> <broad_targets>
{}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{5Q7I1WL2UY,CHEMBL101690,4-fluoro-N-(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)benzamide,4fluoroN(3(1methylpiperidin4yl)1Hindol5yl)benzamide,UNII-5Q7I1WL2UY,UNII5Q7I1WL2UY,LY334370,182563-08-2,18256308
2,LY-334370,"LY 334370",4-Fluoro-N-(3-(1-methyl-piperidin-4-yl)-1H-indol-5-yl)-benzamide,4FluoroN(3(1methylpiperidin4yl)1Hindol5yl)benzamide,4-Fluoro-N-(3-(1-methylpiperidin,4FluoroN(3(1methylpiperidi
n,T4266}

> <pdid>
PD046573

> <targets>
{5-HT1F}

> <classes>
{"GPCR/G Protein"}

> <pubchem_cids>
{5311258}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 17 19  0  0  0  0            999 V2000
    5.8390    2.3993    0.0000 O   0  0
    4.5650    3.1911    0.0000 C   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.2051    3.7579    0.0000 C   0  0
    4.4475    4.6864    0.0000 N   0  0
    2.9890    5.0368    0.0000 C   0  0
    2.4151    6.4227    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  4  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  2  3
 13  7  1  0
  3 14  1  0
  2 15  1  0
 15 16  1  0
 16 14  1  0
 16 17  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22547

> <plate>
PLATE 008

> <well>
A6

> <supplier_cmpd_name>
PF-06840003

> <ctcr_id>
11859

> <supplier_cmpd_id>
T4307

> <smiles>
O=C(C(C1=CNC2=C1C=C(F)C=C2)C3)NC3=O

> <pd_targets>
{IDO1,CYP2C19,ABCG2}

> <pathway_gtopdb>
{Enzyme,Transporter,Oxidoreductase,"Cytochrome P450","Primary active transporter","Cytochrome P450 family 2","ATP-binding cassette","Cytochrome P450 family 2C","ABCG subfamily","Cytochrome P450 2C19"}

> <pathway_chembl>
{Enzymes,Transporters,"1.13.11.- Dioxygenases","Cytochrome P450","ATP-binding cassette transporter family","CYP2 family: drug metabolising subset","ABCG subfamily"}

> <pathway_reactome>
{Metabolism,"Metabolism of amino acids and derivatives","Biological oxidations","Abacavir transport and metabolism","Tryptophan catabolism","Phase I - Functionalization of compounds","Abacavir transme
mbrane transport","Cytochrome P450 - arranged by substrate type",Xenobiotics,"CYP2E1 reactions"}

> <broad_targets>
{}

> <broad_moa>
{"indoleamine 2","3-dioxygenase inhibitor"}

> <synonyms>
{F0684000,PF-06840003,PF06840003,198474-05-4,198474054,"3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione","3(5Fluoro1Hindol3yl)pyrrolidine2,5dione","2,5-Pyrrolidinedione, 3-(5-fluoro-1H-indol-3-yl)-","
2,5Pyrrolidinedione, 3(5fluoro1Hindol3yl)",EOS200271,"3-(5-fluoro-indol-3-yl)-pyrrolidine-2,5-dione","3(5fluoroindol3yl)pyrrolidine2,5dione",AMY445,GTPL9565,SCHEMBL5463464,CHEMBL4086143,US,T4307}

> <pdid>
PD057955

> <targets>
{IDO1}

> <classes>
{Metabolism}

> <pubchem_cids>
{23063810}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 29  0  0  0  0            999 V2000
    6.4964    0.7591    0.0000 O   0  0
    6.4990   -0.7409    0.0000 S   0  0
    5.1988    0.0070    0.0000 O   0  0
    5.2003   -1.4932    0.0000 N   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6030   -2.9977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
    0.0000    3.0008    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    1.2954    5.2529    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    7.8034   -2.9887    0.0000 C   0  0
    9.1040   -3.7360    0.0000 C   0  0
   10.4015   -2.9833    0.0000 C   0  0
   10.3984   -1.4833    0.0000 C   0  0
    9.0978   -0.7360    0.0000 C   0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  2 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22548

> <plate>
PLATE 008

> <well>
A7

> <supplier_cmpd_name>
MOZ-IN-3

> <ctcr_id>
13494

> <supplier_cmpd_id>
T4362

> <smiles>
O=S(=O)(NNC(=O)c1cc(cc(C)c1F)c2ccccc2)c3ccccc3

> <pd_targets>
{KAT6A,KAT6B}

> <pathway_gtopdb>
{Enzyme,Transferase}

> <pathway_chembl>
{Enzymes,"Chromatin modifying enzymes","2.3.1.48 Histone acetyltransferases (HATs)"}

> <pathway_reactome>
{"Gene expression (Transcription)","Chromatin organization","RNA Polymerase II Transcription","Chromatin modifying enzymes","Generic Transcription Pathway","HATs acetylate histones","Transcriptional R
egulation by TP53","Regulation of TP53 Activity","Regulation of TP53 Activity through Acetylation"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{OZIN,MOZ-IN-3,MOZIN3,WM-8014,WM8014,2055397-18-5,2055397185,CHEMBL4455897,"4-fluoro-5-methyl-N'-(phenylsulfonyl)(1,1'-biphenyl)-3-carbohydrazide","4fluoro5methylN'(phenylsulfonyl)(1,1'biphenyl)3carbo
hydrazide","WM 8014",SCHEMBL20233020,BCP29114,EX-A3385,EXA3385,BDBM50518832,MFCD31630714,s6655,BS-16426,BS16426,SY273942,HY-102060,HY102060,CS-0022886,CS0022886,N'-(benz,N'(benz,T4362}

> <pdid>
PD087022

> <targets>
{MOZ,Histone Acetyltransferase}

> <classes>
{Chromatin/Epigenetic,Epigenetics}

> <pubchem_cids>
{133053564}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 C   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0
   -0.6928   -4.0817    0.0000 C   0  0
   -2.1743   -3.8808    0.0000 C   0  0
   -3.0913   -5.0679    0.0000 C   0  0
   -2.5218   -6.4556    0.0000 C   0  0
   -1.0353   -6.6562    0.0000 C   0  0
   -0.1183   -5.4691    0.0000 C   0  0
   -3.4388   -7.6426    0.0000 O   0  0
   -2.5988    1.5004    0.0000 C   0  0
   -2.5998    3.0004    0.0000 F   0  0
   -3.8976    0.7500    0.0000 F   0  0
   -3.8982    2.2498    0.0000 F   0  0
    2.5988    1.5004    0.0000 C   0  0
    3.8983    0.7513    0.0000 F   0  0
    2.5983    3.0004    0.0000 F   0  0
    3.8975    2.2511    0.0000 F   0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  1  1  0
  4  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  2  3
 15  7  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  3
 21 16  1  0
 19 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22549

> <plate>
PLATE 008

> <well>
A8

> <supplier_cmpd_name>
PHTPP

> <ctcr_id>
12279

> <supplier_cmpd_id>
T4388

> <smiles>
C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F

> <pd_targets>
{ESR1,ESR2}

> <pathway_gtopdb>
{"Transcription factor","Nuclear receptor","Nuclear hormone receptor subfamily 3","Nuclear hormone receptor subfamily 3 group A","Nuclear hormone receptor subfamily 3 group A member 1","Nuclear hormon
e receptor subfamily 3 group A member 2"}

> <pathway_chembl>
{Receptors,"Nuclear hormone receptors","Steroid hormone receptors","3A. Estrogen receptors"}

> <pathway_reactome>
{"Gene expression (Transcription)","Signal Transduction","RNA Polymerase II Transcription","Intracellular signaling by second messengers","Generic Transcription Pathway","PIP3 activates AKT signaling"
,"Transcriptional regulation by RUNX1","Negative regulation of the PI3K/AKT network","RUNX1 regulates estrogen receptor mediated transcription",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling"}

> <broad_targets>
{ESR2}

> <broad_moa>
{"estrogen receptor antagonist"}

> <synonyms>
{PHTPP,805239-56-9,805239569,"4-(2-PHENYL-5,7-BIS(TRIFLUOROMETHYL)PYRAZOLO(1,5-A)PYRIMIDIN-3-YL)PHENOL","4(2PHENYL5,7BIS(TRIFLUOROMETHYL)PYRAZOLO(1,5A)PYRIMIDIN3YL)PHENOL","4-(2-phenyl-5,7-bis(trifluo
romethyl)pyrazolo(1,5-a)pyrimidin-3-yl)phenol","4(2phenyl5,7bis(trifluoromethyl)pyrazolo(1,5a)pyrimidin3yl)phenol",CHEMBL191066,GTPL3461,SCHEMBL15556029,BDBM19452,C20H11F6N3O,CHEBI:93344,Pyrazolo,T438
8}

> <pdid>
PD018081

> <targets>
{ER¦Â}

> <classes>
{Endocrinology/Hormones}

> <pubchem_cids>
{11201035}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 17 19  0  0  1  0            999 V2000
   -0.3481   -3.9219    0.0000 F   0  0
    1.1277   -3.6538    0.0000 C   0  0
    2.0982   -4.7975    0.0000 C   0  0
    3.5740   -4.5289    0.0000 C   0  0
    4.0792   -3.1166    0.0000 C   0  0
    3.1087   -1.9728    0.0000 C   0  0
    1.6321   -2.2464    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.7115    0.3949    0.0000 C   0  0
   -3.1750   -1.0317    0.0000 N   0  0
   -1.9615   -1.9133    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 N   0  0
    4.5450   -5.6733    0.0000 C   0  0
    5.5155   -6.8170    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  8  1  0
 15 11  1  0
  4 16  1  0
 16 17  3  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22550

> <plate>
PLATE 008

> <well>
A9

> <supplier_cmpd_name>
Osilodrostat

> <ctcr_id>
11864

> <supplier_cmpd_id>
T4277

> <smiles>
Fc1cc(ccc1[C@H]1CCc2cncn12)C#N

> <pd_targets>
{CYP19A1,CYP11B2,CYP11B1,CYP17A1}

> <pathway_gtopdb>
{Enzyme,"Cytochrome P450","Cytochrome P450 family 19","Cytochrome P450 family 11","Cytochrome P450 family 17","Cytochrome P450 family 19A","Cytochrome P450 family 11B","Cytochrome P450 family 17A","Cy
tochrome P450 19A1","Cytochrome P450 11B2","Cytochrome P450 11B1","Cytochrome P450 17A1"}

> <pathway_chembl>
{Enzymes,"Cytochrome P450",CYP11,CYP17,CYP19,"CYP20 and CYP21 families"}

> <pathway_reactome>
{Metabolism,"Biological oxidations","Metabolism of lipids","Phase I - Functionalization of compounds","Metabolism of steroids","Cytochrome P450 - arranged by substrate type","Metabolism of steroid hor
mones","Endogenous sterols","Androgen biosynthesis"}

> <broad_targets>
{}

> <broad_moa>
{"cytochrome P450 inhibitor"}

> <synonyms>
{osilodrostat,LCI699,928134-65-0,928134650,LCI-699,Isturisa,"Osilodrostat free base",UNII-5YL4IQ1078,UNII5YL4IQ1078,CHEMBL3099695,5YL4IQ1078,"(R)-4-(6,7-Dihydro-5H-pyrrolo(1,2-c)imidazol-5-yl)-3-fluor
obenzonitrile","(R)4(6,7Dihydro5Hpyrrolo(1,2c)imidazol5yl)3fluorobenzonitrile","928134-65-0 (free base)","928134650 (free base)",1304733-26-3,1304733263,Osilodrostat,T4277}

> <pdid>
PD046274

> <targets>
{11¦Â-hydroxylase,aldosterone synthase,Mineralocorticoid Receptor}

> <classes>
{Metabolism,Metabolic Enzyme/Protease}

> <pubchem_cids>
{44139752}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 45 50  0  0  0  0            999 V2000
    3.2490  -14.9014    0.0000 C   0  0
    4.0964  -13.6637    0.0000 O   0  0
    3.4487  -12.3098    0.0000 C   0  0
    4.2965  -11.0714    0.0000 C   0  0
    3.6488   -9.7176    0.0000 N   0  0
    4.4967   -8.4792    0.0000 C   0  0
    3.8490   -7.1253    0.0000 C   0  0
    4.6946   -5.8864    0.0000 C   0  0
    4.0445   -4.5346    0.0000 N   0  0
    2.5536   -4.4230    0.0000 C   0  0
    1.7031   -5.6606    0.0000 C   0  0
    2.3532   -7.0124    0.0000 C   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 S   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -6.4972   -0.7365    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -5.1903    1.5090    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -7.7876    1.5211    0.0000 N   0  0
   -7.7803    3.0219    0.0000 C   0  0
   -6.4773    3.7652    0.0000 O   0  0
   -9.0758    3.7795    0.0000 C   0  0
  -10.4601    3.8535    0.0000 C   0  0
   -9.7171    2.5505    0.0000 C   0  0
   -9.0681    5.2807    0.0000 C   0  0
   -7.7649    6.0235    0.0000 O   0  0
  -10.3634    6.0387    0.0000 N   0  0
  -10.3556    7.5395    0.0000 C   0  0
  -11.6492    8.2989    0.0000 C   0  0
  -11.6383    9.7989    0.0000 C   0  0
  -10.3339   10.5395    0.0000 C   0  0
   -9.0403    9.7801    0.0000 C   0  0
   -9.0512    8.2801    0.0000 C   0  0
  -10.3231   12.0394    0.0000 F   0  0
   -5.2059   -2.9909    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12  7  1  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  2  3
 20 15  1  0
 20 21  1  0
 21 13  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 23  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 32  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 42  1  0
 42 43  2  3
 43 38  1  0
 41 44  1  0
 24 45  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22551

> <plate>
PLATE 008

> <well>
A10

> <supplier_cmpd_name>
Sitravatinib

> <ctcr_id>
12708

> <supplier_cmpd_id>
T4349

> <smiles>
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F

> <pd_targets>
{EPHA3,KDR,KIT,NTRK1,DDR2,FLT3,MET,PDGFRA,FLT4,AXL,MERTK,FLT1,NTRK2,RET,NTRK3}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Eph family","Tyrosine protein kinase VEGFR family","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Tr
k family","Tyrosine protein kinase DDR family","Tyrosine protein kinase Met family","Tyrosine protein kinase Axl family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type XIII RTKs: Ephrin receptor family","Type IV RTKs: VEGF (vascular endothelial growth f
actor) receptor family","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Type VII RTKs: Neurotrophin receptor/Trk family","Type XVI RTKs: DDR (collagen receptor) family","Type X RTKs: HGF (hepa
tocyte growth factor) receptor family","Type XI RTKs: TAM (TYRO3-","AXL- and MER-TK) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Signal Transduction",Disease,"Extracellular matrix organization",Hemostasis,"Nervous system development","Signaling by Receptor Tyrosine Kinases","Diseases of signal transduc
tion by growth factor receptors and second messengers","Non-integrin membrane-ECM interactions","Cell surface interactions at the vascular wall","Axon guidance","Signaling by VEGF","Signaling by KIT i
n disease","Signaling by NTRKs","Signaling by Insulin receptor","Signaling by PDGFR in disease","EPH-Ephrin signaling","VEGFA-VEGFR2 Pathway","Drug resistance of KIT mutants","Signaling by NTRK1 (TRKA
)","Insulin receptor signalling cascade","Semaphorin interactions","Drug resistance of PDGFR mutants","VEGF ligand-receptor interactions","Signaling by NTRK3 (TRKC)","EPHA-mediated growth cone collaps
e","VEGFR2 mediated cell proliferation","Dasatinib-resistant KIT mutants","Signalling to ERKs","IRS-mediated signalling","Sema4D in semaphorin signaling","Imatinib-resistant PDGFR mutants","VEGF binds
 to VEGFR leading to receptor dimerization","Activation of TRKA receptors","Activated NTRK3 signals through PI3K","Prolonged ERK activation events","PI3K Cascade","Sema4D mediated inhibition of cell a
ttachment and migration","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{}

> <broad_moa>
{"receptor tyrosine protein kinase inhibitor"}

> <synonyms>
{Sitravatinib,1123837-84-2,1123837842,MGCD516,MG-516,MG516,"Sitravatinib (MGCD516)",MGCD-516,UNII-CWG62Q1VTB,UNIICWG62Q1VTB,CWG62Q1VTB,MG-91516,MG91516,"Sitravatinib (INN)","Sitravatinib (USAN/INN)","
Sitravatinib (USAN:INN)",SCHEMBL172015,GCD516,GTPL9920,CHEMBL3989926,MGCD516;,T4349}

> <pdid>
PD052686

> <targets>
{"Ephrin receptor",c-Kit,"TAM Receptor",VEGFR,"Trk receptor",DDR2,EPHA3,Axl,Mer,"VEGFR3 (FLT4)","Discoidin Domain Receptor",FLT3,"Trk Receptor"}

> <classes>
{Tyrosine Kinase/Adaptors,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{25212148}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 36 39  0  0  1  0            999 V2000
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0  1  0  0  0
    2.5987   -1.5004    0.0000 N   0  0
    2.7343   -2.9815    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.6890    4.0818    0.0000 N   0  0
    0.2234    5.5086    0.0000 C   0  0
   -1.2443    5.8182    0.0000 O   0  0
    1.2255    6.6258    0.0000 N   0  0
    0.8993    8.0768    0.0000 C   0  0
    2.1985    8.8266    0.0000 C   0  0
    3.3130    7.8227    0.0000 C   0  0  1  0  0  0
    2.7027    6.4525    0.0000 C   0  0
    4.7803    8.1344    0.0000 O   0  0
    4.2567    0.5878    0.0000 C   0  0
    3.2235    1.6679    0.0000 C   0  0
    3.6446    3.1076    0.0000 C   0  0
    5.1019    3.4627    0.0000 C   0  0
    6.1382    2.3782    0.0000 C   0  0
    5.7171    0.9385    0.0000 C   0  0
    7.5955    2.7333    0.0000 F   0  0
    1.7662    1.3123    0.0000 F   0  0
   11.3962    4.2655    0.0000 O   0  0
   11.3962    2.7655    0.0000 S   0  0
   10.0970    2.0159    0.0000 O   0  0
   12.6955    2.0159    0.0000 O   0  0
   11.3962    1.2655    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 21 23  1  6
  3 24  1  1
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 25 31  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22552

> <plate>
PLATE 008

> <well>
A11

> <supplier_cmpd_name>
Larotrectinib sulfate

> <ctcr_id>
12694

> <supplier_cmpd_id>
T6880

> <smiles>
C1C[C@@H](N(C1)c1nc2c(cnn2cc1)NC(=O)N1CC[C@@H](C1)O)c1c(ccc(c1)F)F.OS(=O)(=O)O

> <pd_targets>
{NTRK1,NTRK3,NTRK2}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase Trk family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type VII RTKs: Neurotrophin receptor/Trk family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by NTRKs","Signaling by NTRK1 (TRKA)","Signaling by NTRK3 (TRKC)","Signalling to ERKs","Activated NTRK3 signals through PI3K"
,"Activation of TRKA receptors","Prolonged ERK activation events","NGF-independant TRKA activation","ARMS-mediated activation"}

> <broad_targets>
{NTRK1,NTRK2,NTRK3}

> <broad_moa>
{"tropomyosin receptor kinase inhibitor"}

> <synonyms>
{"Larotrectinib sulfate","LOXO-101 sulfate","LOXO101 sulfate",1223405-08-0,1223405080,"ARRY-470 sulfate","ARRY470 sulfate","LOXO-101 (sulfate)","LOXO101 (sulfate)",UNII-RDF76R62ID,UNIIRDF76R62ID,RDF76
R62ID,"1223405-08-0 (sulfate)","1223405080 (sulfate)","Vitrakvi (TN)",LOXO-101(sulfate),LOXO101(sulfate),"Larotrectinib sulfate (USAN)",SCHEMBL2239598,CHE,T6880}

> <pdid>
PD024480

> <targets>
{"Trk receptor",Trk,Apoptosis,"Trk Receptor"}

> <classes>
{Tyrosine Kinase/Adaptors,Apoptosis,Neuronal Signaling,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{67330085}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 65 74  0  0  1  0            999 V2000
   11.5847   -5.8944    0.0000 O   0  0
   11.3907   -4.4070    0.0000 C   0  0
   12.5828   -3.4951    0.0000 O   0  0
   13.9681   -4.0704    0.0000 C   0  0
   10.0047   -3.8314    0.0000 N   0  0
    8.8126   -4.7432    0.0000 C   0  0  2  0  0  0
    7.4265   -4.1676    0.0000 C   0  0
    7.2325   -2.6802    0.0000 O   0  0
    6.2365   -5.0779    0.0000 N   0  0
    4.8092   -4.6676    0.0000 C   0  0  2  0  0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.3115    2.9665    0.0000 C   0  0
    1.1509    2.6326    0.0000 F   0  0
   -0.7960    4.3861    0.0000 F   0  0
   -1.8032    3.1233    0.0000 C   0  0
   -2.4133    1.7530    0.0000 C   0  0
   -3.9040    1.5956    0.0000 C   0  0
   -4.7857    2.8092    0.0000 C   0  0
   -4.1756    4.1795    0.0000 C   0  0
   -5.0577    5.3936    0.0000 C   0  0
   -6.5498    5.2393    0.0000 C   0  0
   -7.4296    6.4542    0.0000 C   0  0
   -6.8173    7.8235    0.0000 C   0  0
   -7.4251    9.1940    0.0000 N   0  0
   -6.3088   10.1959    0.0000 C   0  0
   -6.4633   11.6887    0.0000 C   0  0  1  0  0  0
   -5.9497   12.8881    0.0000 N   0  0
   -4.4459   12.8419    0.0000 C   0  0
   -3.7357   11.5206    0.0000 O   0  0
   -3.6559   14.1180    0.0000 C   0  0  1  0  0  0
   -2.1558   14.0728    0.0000 N   0  0
   -1.3658   15.3489    0.0000 C   0  0
   -2.0759   16.6701    0.0000 O   0  0
    0.1344   15.3037    0.0000 O   0  0
    0.9239   16.5791    0.0000 C   0  0
   -4.3637   15.4414    0.0000 C   0  0
   -3.5728   16.7159    0.0000 C   0  0
   -5.8630   15.4896    0.0000 C   0  0
   -6.5530   14.2192    0.0000 C   0  0  2  0  0  0
   -7.5836   14.9638    0.0000 C   0  0
   -8.1085   13.6894    0.0000 C   0  0
   -6.9932   12.8725    0.0000 C   0  0  1  0  0  0
   -5.1577   14.3173    0.0000 C   0  0
   -5.0110    9.4439    0.0000 N   0  0
   -5.3253    7.9780    0.0000 C   0  0
   -4.4455    6.7631    0.0000 C   0  0
   -2.6838    4.3363    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.7343   -2.9815    0.0000 N   0  0
    3.9467   -5.8897    0.0000 C   0  0
    4.8668   -7.0842    0.0000 C   0  0
    6.2662   -6.5598    0.0000 C   0  0
    3.7838   -8.1353    0.0000 C   0  0
    5.2274   -8.5362    0.0000 C   0  0
    9.0036   -6.2318    0.0000 C   0  0
    7.8112   -7.1418    0.0000 C   0  0
   10.3877   -6.8099    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 36 42  1  0
 42 43  1  0
 42 44  1  0
 33 45  1  0
 45 46  1  6
 46 47  1  0
 48 47  1  1
 48 32  1  0
 48 49  1  0
 49 45  1  0
 31 50  1  0
 50 51  1  0
 51 29  1  0
 51 52  2  0
 52 26  1  0
 25 53  2  0
 53 21  1  0
 22 54  1  0
 54 17  2  0
 54 55  1  0
 55 56  2  0
 56 15  1  0
 14 57  1  0
 57 11  1  0
 10 58  1  0
 58 59  1  0
 59 60  1  0
 60  9  1  0
 59 61  1  0
 61 62  1  0
 62 59  1  0
  6 63  1  0
 63 64  1  0
 63 65  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22553

> <plate>
PLATE 008

> <well>
B2

> <supplier_cmpd_name>
Ledipasvir

> <ctcr_id>
11367

> <supplier_cmpd_id>
T6200

> <smiles>
O=C(OC)N[C@H](C(=O)N1[C@H](c2ncc(c3cc4C(F)(F)c5c(ccc(c6ccc7nc([C@H]8N(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]9CC[C@H]8C9)[nH]c7c6)c5)c4cc3)[nH]2)CC2(C1)CC2)C(C)C

> <pd_targets>
{NS5A}

> <pathway_gtopdb>
{"Unclassified protein"}

> <pathway_chembl>
{}

> <pathway_reactome>
{}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Ledipasvir,1256388-51-8,1256388518,GS-5885,GS5885,UNII-013TE6E4WV,UNII013TE6E4WV,"Ledipasvir acetonate","GS 5885",CHEBI:85089,"WHO 9796",013TE6E4WV,"Ledipasvir (USAN:INN)","Ledipasvir (USAN)",SCHEMBL
2706494,CHEMBL2374220,SCHEMBL15116943,GTPL11271,DTXSID90154829,EX-A411,EXA411,T6200}

> <pdid>
PD009401

> <targets>
{GT1a,GT1b}

> <classes>
{Microbiology&Virology,Proteases/Proteasome}

> <pubchem_cids>
{67505836}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 31 33  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 S   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -1.3070    5.2502    0.0000 C   0  0
   -0.0935    6.1101    0.0000 S   0  0
   -0.5570    7.5366    0.0000 C   0  0
   -2.0570    7.5366    0.0000 N   0  0
   -2.5205    6.1100    0.0000 C   0  0
   -3.9443    5.6380    0.0000 C   0  0
    0.3251    8.7508    0.0000 C   0  0
    1.8194    8.7060    0.0000 C   0  0
    2.6073    9.9824    0.0000 C   0  0
    1.8958   11.3029    0.0000 C   0  0
    0.3964   11.3470    0.0000 C   0  0
   -0.3151   12.6675    0.0000 F   0  0
   -0.3914   10.0705    0.0000 C   0  0
    2.6841   12.5801    0.0000 C   0  0
    4.1834   12.5369    0.0000 F   0  0
    1.9721   13.9003    0.0000 F   0  0
    3.4713   13.8569    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.0092   -6.0025    0.0000 O   0  0
   -2.6071   -5.9984    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 13  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22554

> <plate>
PLATE 008

> <well>
B3

> <supplier_cmpd_name>
GW0742

> <ctcr_id>
402

> <supplier_cmpd_id>
T6524

> <smiles>
Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O

> <pd_targets>
{KMT2A,MEN1,PPARD,PPARG,PPARA,HSD17B10,ALDH1A1,CYP3A4,RORC,ALOX15,REP,MAPT,HPGD}

> <pathway_gtopdb>
{"Epigenetic regulator","Transcription factor",Enzyme,"Other cytosolic protein",Reader,"Nuclear receptor",Oxidoreductase,"Cytochrome P450",Transferase,Protease,Bromodomain,"Nuclear hormone receptor su
bfamily 1","Cytochrome P450 family 3","Cysteine protease","Nuclear hormone receptor subfamily 1 group C","Cytochrome P450 family 3A","Nuclear hormone receptor subfamily 1 group F","Cysteine protease C
A clan","Nuclear hormone receptor subfamily 1 group C member 2","Nuclear hormone receptor subfamily 1 group C member 3","Nuclear hormone receptor subfamily 1 group C member 1","Cytochrome P450 3A4","N
uclear hormone receptor subfamily 1 group F member 3","Cysteine protease C1A family"}

> <pathway_chembl>
{Receptors,Enzymes,"Other protein targets","Nuclear hormone receptors","Cytochrome P450","Eicosanoid turnover","Anti-infective targets","1C. Peroxisome proliferator-activated receptors","CYP3 family",
"1F. Retinoic acid-related orphans",Lipoxygenases,"Viral protein targets","Prostaglandin synthases","Coronavirus (CoV) proteins"}

> <pathway_reactome>
{Metabolism,"Gene expression (Transcription)",Disease,"Neuronal System","The citric acid (TCA) cycle and respiratory electron transport","RNA Polymerase II Transcription","Metabolism of lipids","Metab
olism of amino acids and derivatives","Biological oxidations","Infectious disease","Transmission across Chemical Synapses","Pyruvate metabolism and Citric Acid (TCA) cycle","Generic Transcription Path
way","Metabolism of steroids","Branched-chain amino acid catabolism","Phase I - Functionalization of compounds","Biosynthesis of specialized proresolving mediators (SPMs)","SARS-CoV Infections","Neuro
transmitter receptors and postsynaptic signal transmission","Pyruvate metabolism","Transcriptional Regulation by MECP2","Regulation of cholesterol biosynthesis by SREBP (SREBF)","Ethanol oxidation","B
iosynthesis of DHA-derived SPMs","Transcriptional regulation by RUNX3","Biosynthesis of DPA-derived SPMs","SARS-CoV-2 Infection","Activation of NMDA receptors and postsynaptic events","Regulation of p
yruvate dehydrogenase (PDH) complex","MECP2 regulates transcription factors","Activation of gene expression by SREBF (SREBP)","Biosynthesis of maresins","RUNX3 Regulates Immune Response and Cell Migra
tion","Biosynthesis of DPAn-3 SPMs","SARS-CoV-2 Genome Replication and Transcription","Post NMDA receptor activation events","Biosynthesis of D-series resolvins","Biosynthesis of maresin-like SPMs","B
iosynthesis of DPAn-3-derived protectins and resolvins","Replication of the SARS-CoV-2 genome","Activation of AMPK downstream of NMDARs"}

> <broad_targets>
{PPARD}

> <broad_moa>
{"PPAR receptor agonist"}

> <synonyms>
{GW0742,317318-84-6,317318846,"GW 0742",GW-0742,GW0742X,GW610742,GW-0742X,CHEMBL38508,CHEBI:79991,SR-05000000447,SR05000000447,3tkm,"GW 0742X","GWdelta 0742","GW 610742",GW-610742,DSSTox_CID_20760,DSS
ToxCID20760,DSSTox-CID-20760,"DSSTox CID 20760",DSSTox_RID_79591,DSSToxRID79591,DSSTox-RID-79591,"DSSTox RID 79591",DSSTox_GSID_40760,DSSToxGSID40760,DSSTox-GSID-40760,"DSSTox GSID 40760",MLS006011159
,GTPL2686,SCHEMBL2064674,DTXSI,T6524,S8020}

> <pdid>
PD010263

> <targets>
{PPAR}

> <classes>
{Metabolism}

> <pubchem_cids>
{9934458}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 41 45  0  0  0  0            999 V2000
    2.5981   -1.5000    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -9.0967    3.7462    0.0000 C   0  0
   -9.0947    5.2471    0.0000 N   0  0
  -10.3911    6.0016    0.0000 C   0  0
  -10.3859    7.5016    0.0000 C   0  0
   -9.0843    8.2471    0.0000 N   0  0
   -7.7879    7.4927    0.0000 C   0  0
   -7.7930    5.9927    0.0000 C   0  0
   -9.0792    9.7471    0.0000 C   0  0
   -9.0982    0.7427    0.0000 C   0  0
   -9.0991   -0.7573    0.0000 F   0  0
  -10.3970    1.4931    0.0000 F   0  0
  -10.3976   -0.0067    0.0000 F   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    3.8915    3.7585    0.0000 N   0  0
    3.8863    5.2585    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    1.2934    3.7495    0.0000 N   0  0
   -0.0140    5.9954    0.0000 C   0  0
   -0.0217    7.4954    0.0000 C   0  0
   -1.3245    8.2388    0.0000 N   0  0
   -2.6197    7.4823    0.0000 C   0  0
   -2.6122    5.9823    0.0000 C   0  0
   -1.3094    5.2389    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  3
 16 11  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 21 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33 34  1  0
 34 35  2  3
 35 30  1  0
 34 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  3
 41 36  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22555

> <plate>
PLATE 008

> <well>
B4

> <supplier_cmpd_name>
Flumatinib

> <ctcr_id>
12430

> <supplier_cmpd_id>
T4320

> <smiles>
CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5

> <pd_targets>
{PDGFRB,ABL1,KIT,BCR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Atypical protein kinase group","Tyrosine protein kinase PDGFR family","Tyrosine protein kinase Abl family","Atypical protein kinase BCR famil
y"}

> <pathway_chembl>
{Receptors,Enzymes,"Catalytic receptors","Kinases (EC 2.7.x.x)","Receptor kinases",Atypical,"TK: Tyrosine kinase","BCR family","Receptor tyrosine kinases (RTKs)","Non-receptor tyrosine kinases (nRTKs)
","Type III RTKs: PDGFR",CSFR,Kit,"FLT3 receptor family","Abl family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Intracellular signaling by second messengers","Infectious disease","Diseases of signal transduction by growth factor receptors and second messengers","PIP3 activates AK
T signaling","Leishmania infection","Signaling by KIT in disease","Signaling by FGFR in disease","Negative regulation of the PI3K/AKT network","Parasite infection","Drug resistance of KIT mutants","Si
gnaling by FGFR1 in disease",PI5P,"PP2A and IER3 Regulate PI3K/AKT Signaling","Leishmania phagocytosis","Dasatinib-resistant KIT mutants","FGFR1 mutant receptor activation","FCGR3A-mediated phagocytos
is","Signaling by cytosolic FGFR1 fusion mutants"}

> <broad_targets>
{ABL1,PDGFRB}

> <broad_moa>
{"Bcr-Abl kinase inhibitor"}

> <synonyms>
{"895519-90-1 (free base)","895519901 (free base)",Flumatinib,895519-90-1,895519901,HH-GV678,HHGV678,"Flumatinib free base",UNII-R4009Y24AI,UNIIR4009Y24AI,HHGV-678,R4009Y24AI,HH-GV-678,GTPL9913,SCHEMB
L4883843,CHEMBL3545413,DTXSID60237779,BCP23797,EX-A3572,EXA3572,BDBM50529313,ZINC68244727,CS-5550,CS5550,DB11,T4320}

> <pdid>
PD052371

> <targets>
{c-Abl,PDGFR¦Â,c-Kit,Bcr-Abl,PDGFR}

> <classes>
{Angiogenesis,Tyrosine Kinase/Adaptors,Protein Tyrosine Kinase/RTK}

> <pubchem_cids>
{46848036}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 31  0  0  0  0            999 V2000
   14.6088    2.1704    0.0000 F   0  0
   13.1424    1.8550    0.0000 C   0  0
   12.1364    2.9676    0.0000 F   0  0
   13.6027    3.2826    0.0000 F   0  0
   12.6811    0.4268    0.0000 C   0  0
   13.6867   -0.6861    0.0000 C   0  0
   13.2257   -2.1135    0.0000 C   0  0
   11.7590   -2.4280    0.0000 C   0  0
   10.7532   -1.3150    0.0000 C   0  0
   11.2144    0.1124    0.0000 C   0  0
    9.2853   -1.6273    0.0000 N   0  0
    8.8220   -3.0539    0.0000 C   0  0
    7.3549   -3.3660    0.0000 C   0  0
    6.3509   -2.2515    0.0000 N   0  0
    4.8823   -2.5608    0.0000 C   0  0
    3.8794   -1.4442    0.0000 C   0  0
    2.4133   -1.7530    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 C   0  0
    2.5532   -4.4223    0.0000 O   0  0
    6.8143   -0.8248    0.0000 C   0  0
    8.2815   -0.5127    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 11  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22556

> <plate>
PLATE 008

> <well>
B5

> <supplier_cmpd_name>
Flibanserin

> <ctcr_id>
11286

> <supplier_cmpd_id>
T4297

> <smiles>
FC(F)(F)c1cccc(c1)N1CCN(CCn2c3ccccc3[nH]c2=O)CC1

> <pd_targets>
{HTR1A,HTR2A,DRD4,HTR1D,HTR1B,HTR2C}

> <pathway_gtopdb>
{"Membrane receptor","Family A G protein-coupled receptor","Small molecule receptor (family A GPCR)","Monoamine receptor","Serotonin receptor","Dopamine receptor"}

> <pathway_chembl>
{Receptors,"G protein-coupled receptors","5-Hydroxytryptamine receptors","Dopamine receptors"}

> <pathway_reactome>
{"Signal Transduction","Signaling by GPCR","GPCR ligand binding","Class A/1 (Rhodopsin-like receptors)","Amine ligand-binding receptors","Serotonin receptors","Dopamine receptors"}

> <broad_targets>
{DRD4,HTR1A,HTR2A}

> <broad_moa>
{"serotonin receptor agonist"}

> <synonyms>
{Flibanserin,167933-07-5,167933075,"167933 07 5",Bimt-17,Bimt17,"Bimt 17",Addyi,Girosa,BIMT-17-BS,BIMT17BS,"BIMT 17 BS",UNII-37JK4STR6Z,UNII37JK4STR6Z,"UNII 37JK4STR6Z",37JK4STR6Z,"Female Viagra (Stre
et Name)","Flibanserin (USAN:INN)",Filbanserin.,"Addyi (TN)","Flibanserin (USAN/INN)","BIMT 17BS","Girosa (proposed t",T4297}

> <pdid>
PD009349

> <targets>
{5-HT1A,5-HT2A}

> <classes>
{"GPCR/G Protein",Neuroscience}

> <pubchem_cids>
{6918248}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 27 27  0  0  0  0            999 V2000
    5.1937   -3.0093    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4994    0.7432    0.0000 C   0  0
   -7.7985    1.4932    0.0000 C   0  0
   -7.7985    2.9932    0.0000 C   0  0
   -6.4995    3.7432    0.0000 C   0  0
   -6.4995    5.2432    0.0000 F   0  0
   -5.2004    2.9933    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5909   -6.0056    0.0000 N   0  0
    5.1887   -6.0105    0.0000 O   0  0
    8.9943    1.1165    0.0000 C   0  0
    8.9943   -0.3835    0.0000 S   0  0
    8.9943   -1.8835    0.0000 O   0  0
    7.6950   -1.1331    0.0000 O   0  0
   10.2936   -1.1331    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
  8 18  1  0
 18 19  2  0
 19  5  1  0
  2 20  1  0
 20 21  1  0
 20 22  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22557

> <plate>
PLATE 008

> <well>
B6

> <supplier_cmpd_name>
Safinamide mesylate

> <ctcr_id>
4974

> <supplier_cmpd_id>
T6651

> <smiles>
CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.C[S](O)(=O)=O

> <pd_targets>
{MAOB,SIGMAR1,SCN9A,MAOA,SCN1A,SCN2A,SCN3A}

> <pathway_gtopdb>
{Enzyme,"Membrane receptor","Ion channel",Oxidoreductase,"Voltage-gated ion channel","Voltage-gated sodium channel"}

> <pathway_chembl>
{Enzymes,"Other protein targets","Ion channels","Catecholamine turnover","Sigma receptors","Voltage-gated ion channels","Voltage-gated sodium channels"}

> <pathway_reactome>
{Metabolism,Disease,"Developmental Biology","Biological oxidations","Infectious disease","Nervous system development","Phase I - Functionalization of compounds","SARS-CoV Infections","Axon guidance","
Amine Oxidase reactions","Potential therapeutics for SARS","L1CAM interactions","Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB","Interaction between L1 and Ankyrins"}

> <broad_targets>
{MAOB}

> <broad_moa>
{"dopamine reuptake inhibitor","glutamate inhibitor","monoamine oxidase inhibitor"}

> <synonyms>
{"Fce 28073","(S)-2-((4-((3-Fluorobenzyl)oxy)benzyl)-amino)propanamide methanesulfonate","(S)2((4((3Fluorobenzyl)oxy)benzyl)amino)propanamide methanesulfonate",174756-44-6,174756446,SCHEMBL1665721,HMS
3654L12,FT-0697967,FT0697967,T6651,S1472,"Safinamide mesylate","Safinamide Mesylate"}

> <pdid>
PD008138

> <targets>
{MAO}

> <classes>
{Metabolism}

> <pubchem_cids>
{21935083}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 38 42  0  0  0  0            999 V2000
   13.0254   -3.6030    0.0000 C   0  0
   13.9064   -2.3890    0.0000 C   0  0
   15.3982   -2.5453    0.0000 C   0  0
   14.5171   -3.7590    0.0000 C   0  0
   13.2970   -1.0202    0.0000 C   0  0
   11.8298   -0.7084    0.0000 C   0  0
   11.6919    0.7725    0.0000 C   0  0
   10.3906    1.5203    0.0000 N   0  0
    9.0920    0.7681    0.0000 C   0  0
    9.0945   -0.7319    0.0000 O   0  0
    7.7907    1.5158    0.0000 N   0  0
    6.4920    0.7636    0.0000 C   0  0
    6.4972   -0.7364    0.0000 C   0  0
    5.2007   -1.4909    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 N   0  0
   -2.5981   -3.0000    0.0000 C   0  0
   -3.8971   -3.7500    0.0000 O   0  0
   -1.2990   -3.7500    0.0000 C   0  0
    0.0000   -3.0000    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8939    0.7546    0.0000 C   0  0
    5.1903    1.5091    0.0000 C   0  0
    5.1852    3.0091    0.0000 F   0  0
   13.0433    1.3935    0.0000 N   0  0
   14.0470    0.2788    0.0000 N   0  0
   13.3466    2.8633    0.0000 C   0  0
   12.3117    3.9418    0.0000 C   0  0
   12.7305    5.3821    0.0000 C   0  0
   14.1873    5.7395    0.0000 C   0  0
   15.2252    4.6566    0.0000 C   0  0
   14.8064    3.2163    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 17  1  0
 27 21  2  0
 15 28  1  0
 28 29  2  0
 29 12  1  0
 29 30  1  0
  7 31  1  0
 31 32  1  0
 32  5  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22558

> <plate>
PLATE 008

> <well>
B7

> <supplier_cmpd_name>
CCT196969

> <ctcr_id>
12353

> <supplier_cmpd_id>
T4133

> <smiles>
CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(n1)-c1ccccc1

> <pd_targets>
{BRAF,RAF1,LCK,SRC}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TKL protein kinase group","TK protein kinase group","TKL protein kinase RAF family","Tyrosine protein kinase Src family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TKL: Tyrosine kinase-like","TK: Tyrosine kinase","RAF family","Non-receptor tyrosine kinases (nRTKs)","Src family"}

> <pathway_reactome>
{"Signal Transduction",Disease,"Signaling by Receptor Tyrosine Kinases","MAPK family signaling cascades","Infectious disease","Signaling by NTRKs","MAPK1/MAPK3 signaling","HIV Infection","Signaling by
 NTRK1 (TRKA)","RAF/MAP kinase cascade","Host Interactions of HIV factors","Signalling to ERKs","Negative regulation of MAPK pathway","The role of Nef in HIV-1 replication and disease pathogenesis","P
rolonged ERK activation events","Negative feedback regulation of MAPK pathway","Nef-mediates down modulation of cell surface receptors by recruiting them to clathrin adapters","Signalling to RAS","ARM
S-mediated activation","Nef Mediated CD4 Down-regulation","p38MAPK events"}

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{MFCD28384201,CCT196969,1163719-56-9,1163719569,CHEMBL4216588,CCT-196969,GTPL9815,SCHEMBL3761639,BCP19551,EX-A1598,EXA1598,BDBM50457449,s7743,ZINC43205799,AKOS027422849,CCG-269799,CCG269799,CS-6229,CS
6229,HY-12846,HY12846,T4133}

> <pdid>
PD063586

> <targets>
{Raf,Src,C-RAF}

> <classes>
{MAPK,Angiogenesis}

> <pubchem_cids>
{42628843}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 34 37  0  0  0  0            999 V2000
    4.6581   -2.9476    0.0000 C   0  0
    3.1905   -2.6376    0.0000 C   0  0
    2.1885   -3.7539    0.0000 C   0  0
    2.7248   -1.2135    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.7248    1.2135    0.0000 C   0  0
    3.6065    0.0000    0.0000 N   0  0
    3.1884    2.6409    0.0000 C   0  0
    2.2737    3.8235    0.0000 C   0  0
    2.8432    5.2111    0.0000 C   0  0
    4.3298    5.4118    0.0000 C   0  0
    5.2468    4.2247    0.0000 C   0  0
    4.6773    2.8370    0.0000 C   0  0
    4.9024    6.7990    0.0000 N   0  0
    6.3901    6.9977    0.0000 C   0  0
    7.3050    5.8090    0.0000 O   0  0
    6.9627    8.3849    0.0000 N   0  0
    8.4504    8.5835    0.0000 C   0  0
    9.0248    9.9692    0.0000 C   0  0
   10.5120   10.1647    0.0000 C   0  0
   11.4249    8.9745    0.0000 C   0  0
   10.8506    7.5888    0.0000 C   0  0
    9.3634    7.3933    0.0000 C   0  0
   11.7640    6.3979    0.0000 C   0  0
   13.2513    6.5925    0.0000 F   0  0
   11.1892    5.0124    0.0000 F   0  0
   12.6763    5.2073    0.0000 F   0  0
    8.1119   11.1595    0.0000 F   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
    0.0000    3.0000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  3
  8  4  1  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14  9  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  3
 24 19  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 29  1  0
  6 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  3
 33  5  1  0
 30 34  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22559

> <plate>
PLATE 008

> <well>
B8

> <supplier_cmpd_name>
AD80

> <ctcr_id>
12355

> <supplier_cmpd_id>
T4301

> <smiles>
CC(C)N1C2=C(C(=N1)C3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)C(=NC=N2)N

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AD80,1384071-99-1,1384071991,AD-80,SCHEMBL14985438,BCP25106,EX-A1372,EXA1372,s8518,ZB1526,ZINC205928292,CCG-269478,CCG269478,CS-6926,CS6926,BS-15325,BS15325,HY-101963,HY101963,AK00783056,T4301}

> <pdid>
PD078303

> <targets>
{c-RET,Src,"S6 Kinase",RET,RAF,SRC,S6K}

> <classes>
{"Tyrosine Kinase/Adaptors",MAPK,Angiogenesis,"PI3K/Akt/mTOR signaling"}

> <pubchem_cids>
{71578106}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 33  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8926   -3.7566    0.0000 C   0  0
   -1.2948   -3.7517    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 N   0  0
    4.9530    1.9978    0.0000 C   0  0
    4.2010    3.2957    0.0000 N   0  0
    2.7342    2.9815    0.0000 O   0  0
    6.4458    1.8433    0.0000 C   0  0
    7.1563    0.5279    0.0000 C   0  0
    8.6557    0.4862    0.0000 C   0  0
    9.4415    1.7639    0.0000 C   0  0
    8.7279    3.0833    0.0000 C   0  0
    7.2285    3.1250    0.0000 C   0  0
    9.5138    4.3609    0.0000 F   0  0
   10.9417    1.7190    0.0000 C   0  0
   11.6538    0.3979    0.0000 N   0  0
   13.0654    0.0101    0.0000 C   0  0
   12.6320   -1.4260    0.0000 C   0  0
   11.1959   -0.9926    0.0000 C   0  0
   13.3357   -2.7447    0.0000 C   0  0
   12.5435   -4.0185    0.0000 O   0  0
   14.8348   -2.7943    0.0000 O   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22560

> <plate>
PLATE 008

> <well>
B9

> <supplier_cmpd_name>
S1p-receptor-agonist-1

> <ctcr_id>
12804

> <supplier_cmpd_id>
T4031

> <smiles>
c1c(ccc(c1)CC(C)C)c1nc(no1)c1ccc(c(c1)F)CN1CC(C1)C(=O)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1PRECEPTORAGONIST,"S1p receptor agonist 1",1514888-56-2,1514888562,YUN88562,S1p-receptor-agonist-1,S1preceptoragonist1,S1P-agonist-1,S1Pagonist1,CHEMBL4097139,SCHEMBL16591177,BCP31070,EX-A2486,EXA248
6,ZINC616573607,CS-6254,CS6254,HY-101265,HY101265,FC1=C(CN2CC(C2)C(=O)O)C=CC(=C1)C1=NOC(=N1)C1=CC=C(C=C1)CC(C)C,T4031}

> <pdid>
PD098942

> <targets>
{S1P,LPL Receptor}

> <classes>
{GPCR/G Protein}

> <pubchem_cids>
{117972004}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    3.8926   -3.7566    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.8983   -0.7513    0.0000 C   0  0
   -2.5983   -3.0004    0.0000 C   0  0
   -3.8975   -2.2510    0.0000 C   0  0
    2.5987    1.5004    0.0000 C   0  0
    3.9511    0.8815    0.0000 C   0  0
    4.9530    1.9978    0.0000 O   0  0
    4.2010    3.2957    0.0000 C   0  0
    2.7342    2.9815    0.0000 N   0  0
    4.8092    4.6676    0.0000 C   0  0
    6.2798    4.9368    0.0000 C   0  0
    6.7828    6.3500    0.0000 C   0  0
    5.8105    7.4922    0.0000 C   0  0
    4.3352    7.2212    0.0000 C   0  0
    3.8322    5.8081    0.0000 C   0  0
    2.3573    5.5348    0.0000 F   0  0
    7.2518    3.7943    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 14  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 20 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22561

> <plate>
PLATE 008

> <well>
B10

> <supplier_cmpd_name>
Etoxazole

> <ctcr_id>
13053

> <supplier_cmpd_id>
T4055

> <smiles>
CCOc1c(ccc(c1)C(C)(C)C)C1COC(=N1)c1c(cccc1F)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{Etoxazole,153233-91-1,153233911,"4-(4-(tert-Butyl)-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydrooxazole","4(4(tertButyl)2ethoxyphenyl)2(2,6difluorophenyl)4,5dihydrooxazole",CHEBI:39329,"4-(4-ter
t-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydrooxazole","4(4tertbutyl2ethoxyphenyl)2(2,6difluorophenyl)4,5dihydrooxazole",Baroque,Borneo,TetraSan,"Etoxazole (ISO)",2-(2,2(2,6-DIFLUOR,6DIFLU
OR,T4055}

> <pdid>
PD064945

> <targets>
{"chitin biosynthesi"}

> <classes>
{Others}

> <pubchem_cids>
{153974}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 37 41  0  0  0  0            999 V2000
   -0.6923   -4.0811    0.0000 C   0  0
    0.3114   -2.9665    0.0000 N   0  0
    1.8032   -3.1233    0.0000 N   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.5972    1.5031    0.0000 N   0  0
    2.5951    3.0039    0.0000 C   0  0
    1.2934    3.7495    0.0000 C   0  0
    1.2883    5.2495    0.0000 C   0  0
    2.5847    6.0040    0.0000 C   0  0
    3.8863    5.2585    0.0000 C   0  0
    3.8915    3.7585    0.0000 C   0  0
    5.1932    3.0131    0.0000 C   0  0
   -0.0126    5.9981    0.0000 C   0  0
   -1.3103    5.2459    0.0000 O   0  0
   -0.0156    7.4989    0.0000 N   0  0
   -1.3164    8.2475    0.0000 C   0  0
   -1.3217    9.7475    0.0000 C   0  0
   -2.6233   10.4931    0.0000 C   0  0
   -3.9197    9.7386    0.0000 C   0  0
   -3.9146    8.2386    0.0000 C   0  0
   -2.6130    7.4931    0.0000 C   0  0
   -5.2117    7.4838    0.0000 C   0  0
   -6.5138    8.2285    0.0000 F   0  0
   -5.2061    5.9838    0.0000 F   0  0
   -6.5078    6.7287    0.0000 F   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 N   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31  2  1  0
 31  5  1  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22562

> <plate>
PLATE 008

> <well>
B11

> <supplier_cmpd_name>
NVP-BHG712

> <ctcr_id>
6320

> <supplier_cmpd_id>
T6348

> <smiles>
Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5

> <pd_targets>
{KDR}

> <pathway_gtopdb>
{Enzyme,Kinase,"Protein Kinase","TK protein kinase group","Tyrosine protein kinase VEGFR family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type IV RTKs: VEGF (vascular endothelial growth factor) receptor family"}

> <pathway_reactome>
{"Signal Transduction","Signaling by Receptor Tyrosine Kinases","Signaling by VEGF","VEGFA-VEGFR2 Pathway","VEGFR2 mediated cell proliferation"}

> <broad_targets>
{EPHB4}

> <broad_moa>
{"ephrin inhibitor"}

> <synonyms>
{NVP-BHG712,NVPBHG712,940310-85-0,940310850,DXH,cc-540,cc540,MLS006011050,NVP-BHG712/,NVPBHG712/,BHG712,SCHEMBL4699731,CHEMBL3752910,C26H20F3N7O,CHEBI:91447,"BHG 712",BHG-712,DTXSID90587779,EX-A160,EX
A160,QCR-258,QCR258,HMS3655D10,HMS3672C11,HMS3747I03,BCP02362,ABP000887,HY-13258A,HY13258A,MFCD20272,T6348,S2202}

> <pdid>
PD010828

> <targets>
{VEGFR,Src,Raf,Bcr-Abl,"Ephrin receptor"}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{16747388}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 28 32  0  0  0  0            999 V2000
    1.3616    8.0780    0.0000 C   0  0
    1.5200    6.5864    0.0000 N   0  0
    2.8199    5.8378    0.0000 C   0  0
    2.4951    4.3865    0.0000 C   0  0
    1.0181    4.2118    0.0000 C   0  0
    0.4064    5.5814    0.0000 N   0  0
    3.4987    3.2707    0.0000 C   0  0
    4.9661    3.5819    0.0000 C   0  0
    5.9693    2.4667    0.0000 C   0  0
    5.5051    1.0403    0.0000 C   0  0
    6.2543   -0.2583    0.0000 N   0  0
    5.2500   -1.3725    0.0000 N   0  0
    3.8990   -0.7508    0.0000 C   0  0
    4.0377    0.7291    0.0000 N   0  0
    3.0345    1.8443    0.0000 N   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5983   -3.0004    0.0000 F   0  0
    3.8975   -2.2510    0.0000 F   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 N   0  0
   -3.8971    0.7500    0.0000 C   0  0
   -3.8971   -0.7500    0.0000 C   0  0
   -2.5981   -1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  1  0
 15  7  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 27 28  2  0
 28 19  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22563

> <plate>
PLATE 008

> <well>
C2

> <supplier_cmpd_name>
JNJ-38877605

> <ctcr_id>
6058

> <supplier_cmpd_id>
T6095

> <smiles>
Cn1cc(cn1)c2ccc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4

> <pd_targets>
{MET,PDE3A,PDE3B,TPR}

> <pathway_gtopdb>
{Enzyme,Kinase,Phosphodiesterase,"Protein Kinase","Phosphodiesterase 3","TK protein kinase group","Phosphodiesterase 3A","Tyrosine protein kinase Met family"}

> <pathway_chembl>
{Receptors,"Catalytic receptors","Receptor kinases","TK: Tyrosine kinase","Receptor tyrosine kinases (RTKs)","Type X RTKs: HGF (hepatocyte growth factor) receptor family"}

> <pathway_reactome>
{"Developmental Biology","Nervous system development","Axon guidance","Semaphorin interactions","Sema4D in semaphorin signaling","Sema4D mediated inhibition of cell attachment and migration"}

> <broad_targets>
{MET}

> <broad_moa>
{"tyrosine kinase inhibitor"}

> <synonyms>
{JNJ-38877605,JNJ38877605,943540-75-8,943540758,"JNJ 38877605",UNII-15UDG410PN,UNII15UDG410PN,15UDG410PN,C19H13F2N7,1072116-03-0,1072116030,PubChem22454,cc-51,cc51,MLS006010960,SCHEMBL182199,CHEMBL213
3806,CHEBI:91417,DTXSID20677253,QCR-226,QCR226,SYN1047,BDBM163243,HMS3244G09,HMS3244G10,HMS3244H09,T6095,S1114}

> <pdid>
PD011130

> <targets>
{c-Met}

> <classes>
{"Protein Tyrosine Kinase"}

> <pubchem_cids>
{46911863}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 17 18  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -3.8964   -0.7545    0.0000 S   0  0
   -5.2003    1.4932    0.0000 N   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8007    1.4864    0.0000 C   0  0
   -9.0971    0.7319    0.0000 C   0  0
   -9.0919   -0.7681    0.0000 C   0  0
   -7.7903   -1.5136    0.0000 C   0  0
   -6.4939   -0.7591    0.0000 C   0  0
  -10.3884   -1.5226    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22564

> <plate>
PLATE 008

> <well>
C3

> <supplier_cmpd_name>
NSC 191412

> <ctcr_id>
13695

> <supplier_cmpd_id>
T4174

> <smiles>
c1ccc(cc1)NC(=S)Nc1ccc(cc1)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{1-(4-fluorophenyl)-3-phenylthiourea,1(4fluorophenyl)3phenylthiourea,370-16-1,370161,"NSC 191412",N-(4-fluorophenyl)-N'-phenylthiourea,N(4fluorophenyl)N'phenylthiourea,((4-fluorophenyl)amino)(phenylam
ino)methane-1-thione,((4fluorophenyl)amino)(phenylamino)methane1thione,NSC191412,NSC-191412,TimTec1_001536,TimTec1001536,TimTec1-001536,"TimTec1 001536",SCHEMBL10710275,DTXSID20351248,HMS1538F18,ZINC5
593348,SBB0,T4174}

> <pdid>
PD095244

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{694647}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 18 19  0  0  0  0            999 V2000
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 N   0  0
    1.3039   -3.7494    0.0000 C   0  0
    2.6016   -2.9971    0.0000 S   0  0
    1.3070   -5.2502    0.0000 N   0  0
    2.6078   -5.9988    0.0000 C   0  0
    2.6131   -7.4988    0.0000 C   0  0
    3.9147   -8.2443    0.0000 C   0  0
    5.2112   -7.4898    0.0000 C   0  0
    5.2060   -5.9898    0.0000 C   0  0
    3.9044   -5.2443    0.0000 C   0  0
    6.5128   -8.2353    0.0000 Cl  0  0
    0.0000    3.0000    0.0000 F   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
  3 18  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22565

> <plate>
PLATE 008

> <well>
C4

> <supplier_cmpd_name>
NSC 80538

> <ctcr_id>
13696

> <supplier_cmpd_id>
T4178

> <smiles>
c1cc(ccc1NC(=S)Nc1ccc(cc1)Cl)F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"SC 8053",370-26-3,"NSC 80538",1-(4-chlorophenyl)-3-(4-fluorophenyl)thiourea,N-(4-chlorophenyl)-N'-(4-fluorophenyl)thiourea,NSC80538,NSC-80538,MLS000721417,CHEMBL1350902,DTXSID60390717,HMS2609A23,BCP
32793,ZINC13571636,AKOS003410520,3M-338S,MCULE-1929781980,SMR000337048,3-(4-chlorophenyl)-1-(4-fluorophenyl)thiourea,"N-(4-chlorophenyl)-N'-(4-fluorophenyl)thiourea;NSC 80538;NSC80538;NSC-80538"}

> <pdid>

> <targets>
{Others}

> <classes>
{Others}

> <pubchem_cids>
{3256973}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 53 56  0  0  1  0            999 V2000
    3.8933   -3.7570    0.0000 C   0  0
    5.1937   -3.0093    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    1.2948   -3.7516    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 N   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 N   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
   -6.4939    0.7411    0.0000 O   0  0
   -6.4894   -0.7597    0.0000 C   0  0  1  0  0  0
   -5.1887   -1.5084    0.0000 C   0  0
   -5.1868   -2.5084    0.0000 F   0  0
   -3.8883   -2.2562    0.0000 F   0  0
   -3.8908   -0.7564    0.0000 F   0  0
   -7.7864   -1.5148    0.0000 C   0  0
   -7.7841   -3.0149    0.0000 C   0  0
   -9.0819   -3.7670    0.0000 C   0  0
  -10.3821   -3.0191    0.0000 C   0  0
  -10.3846   -1.5191    0.0000 C   0  0
   -9.0867   -0.7670    0.0000 C   0  0
  -11.6800   -3.7711    0.0000 Cl  0  0
   -6.4832   -3.7632    0.0000 N   0  0
   -5.1318   -3.1421    0.0000 N   0  0
   -4.1281   -4.2568    0.0000 C   0  0
   -4.8781   -5.5559    0.0000 C   0  0
   -6.3453   -5.2440    0.0000 C   0  0
   -2.6363   -4.1000    0.0000 C   0  0
   -3.9038    5.2484    0.0000 N   0  0
    3.8912   -5.2578    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5109    0.0000 C   0  0
   12.8846   -4.1337    0.0000 C   0  0
   14.1820   -4.8863    0.0000 O   0  0
   12.8867   -2.6329    0.0000 C   0  0
   11.5885   -1.8798    0.0000 N   0  0
   11.5906   -0.3789    0.0000 C   0  0
   12.8910    0.3688    0.0000 O   0  0
   10.2924    0.3741    0.0000 C   0  0
   10.2924    1.8741    0.0000 C   0  0
    8.9934    2.6241    0.0000 C   0  0
    7.6943    1.8741    0.0000 C   0  0
    7.6943    0.3741    0.0000 C   0  0
    8.9934   -0.3759    0.0000 C   0  0
   11.5842   -4.8814    0.0000 O   0  0
  1  2  2  0
  1  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 27 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 31  1  0
 33 36  1  0
 14 37  1  0
  1 38  1  0
 38 39  1  0
 39 40  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 41 53  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22566

> <plate>
PLATE 008

> <well>
C5

> <supplier_cmpd_name>
Telotristat Etiprate

> <ctcr_id>
11798

> <supplier_cmpd_id>
T6044

> <smiles>
C(=O)([C@@H](N)Cc1ccc(cc1)c1nc(nc(c1)O[C@@H](C(F)(F)F)c1c(cc(cc1)Cl)n1nc(cc1)C)N)OCC.C(=O)(CNC(=O)c1ccccc1)O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{AC-30898,AC30898,"Telotristat etiprate",1137608-69-5,1137608695,"LX1606 Hippurate",UNII-3T25U84H4U,UNII3T25U84H4U,"LX1032 hippurate","LX 1606 Hippurate","1137608-69-5 (etiprate)","1137608695 (etiprat
e)","Telotristat etiprate (USAN)",3T25U84H4U,"Telotristat Etiprate (LX 1606 Hippurate)",LX,T6044,"Telotristat Etiprate"}

> <pdid>

> <targets>
{"Tryptophan hydroxylase"}

> <classes>
{Metabolism}

> <pubchem_cids>
{25253377}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 30 31  0  0  1  0            999 V2000
   -5.0019    0.8454    0.0000 C   0  0
   -3.5348    0.5331    0.0000 N   0  0
   -2.5311    1.6478    0.0000 C   0  0
   -3.0705   -0.8941    0.0000 C   0  0
   -1.6026   -1.2066    0.0000 C   0  0
   -1.1384   -2.6339    0.0000 C   0  0
    0.3114   -2.9665    0.0000 C   0  0  1  0  0  0
    1.8032   -3.1233    0.0000 O   0  0
    2.4133   -1.7530    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    3.0008    0.0000 C   0  0
    0.0000    4.5008    0.0000 N   0  0
    0.7935   -4.3741    0.0000 C   0  0
   -0.1925   -5.5045    0.0000 C   0  0
    0.2934   -6.9236    0.0000 C   0  0
    1.7654   -7.2123    0.0000 C   0  0
    2.2513   -8.6314    0.0000 F   0  0
    2.7514   -6.0819    0.0000 C   0  0
    2.2654   -4.6628    0.0000 C   0  0
    6.5514   -0.1902    0.0000 O   0  0
    6.5514   -1.6902    0.0000 C   0  0
    5.2521   -2.4398    0.0000 O   0  0
    7.8514   -2.4402    0.0000 C   0  0
    7.8514   -3.9402    0.0000 O   0  0
    9.1506   -1.6906    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
 15 10  1  0
 12 16  1  0
 16 17  3  0
  7 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22567

> <plate>
PLATE 008

> <well>
C6

> <supplier_cmpd_name>
Escitalopram Oxalate

> <ctcr_id>
1892

> <supplier_cmpd_id>
T6493

> <smiles>
CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3.OC(=O)C(O)=O

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
.

> <broad_moa>
.

> <synonyms>
{"Escitalopram oxalate",219861-08-2,219861082,Lexapro,Cipralex,"Escitalopram (oxalate)","(S)-Citalopram Oxalate","(S)Citalopram Oxalate","(S)-(+)Citalopram oxalate","(S)(+)Citalopram oxalate","(S)-(+)
-Citalopram Oxalate","(S)(+)Citalopram Oxalate",UNII-5U85DBW7LO,UNII5U85DBW7LO,5U85DBW7LO,"Lu 26-054-0","Lu 260540",C22H23FN2O5,Esertia,Seroplex,NCGC00095903-,NCGC00095903,SAM001246668,Prestw-1271,CPD
000469191,Escitalopram}

> <pdid>

> <targets>
{}

> <classes>
{}

> <pubchem_cids>
{146571}

$$$$
TargetMol_L5100_Fluorochemical library
  SciTegic11012413012D

 26 28  0  0  0  0            999 V2000
    6.4978   -0.7514    0.0000 O   0  0
    5.1986   -1.5012    0.0000 P   0  0
    5.1990   -0.5012    0.0000 O   0  0
    6.4977   -2.2512    0.0000 O   0  0
    3.8984   -2.2507    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5992    0.0005    0.0000 C   0  0
    3.8987    0.7513    0.0000 N   0  0
    4.0392    2.2319    0.0000 C   0  0
    5.5069    2.5412    0.0000 N   0  0
    6.2547    1.2409    0.0000 C   0  0
    5.2490    0.1279    0.0000 N   0  0
    1.2992   -2.2512    0.0000 C   0  0
    1.2987   -3.7520    0.0000 N   0  0
    0.0867   -4.6140    0.0000 C   0  0
    0.5527   -6.0397    0.0000 N   0  0
    2.0527   -6.0371    0.0000 C   0  0
    2.5138   -4.6097    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5981    1.5000    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
 25 26  1  0
M  END
> <name>
TargetMol_L5100_Fluorochemical library

> <id>
22568

> <plate>
PLATE 008

> <well>
C7

> <supplier_cmpd_name>
Fosfluconazole

> <ctcr_id>
13697

> <supplier_cmpd_id>
T5328

> <smiles>
OP(O)(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F

> <pd_targets>
.

> <pathway_gtopdb>
.

> <pathway_chembl>
.

> <pathway_reactome>
.

> <broad_targets>
{}

> <broad_moa>
{"other antifungal"}

> <synonyms>
{CAS-194798-83-9,CAS194798839,"CAS 194798 83 9",A13990,D01429,Fosfluconazole,194798-83-9,194798839,"194798 83 9",UNII-3JIJ299EWH,UNII3JIJ299EWH,"UNII 3JIJ299EWH",3JIJ299EWH,"UK-292,663","UK292,663","U
K 292,663",CHEBI:31634,NCGC00182029-01,NCGC0018202901,NC,T5328}

> <pdid>
PD014168

> <targets>
{Antifungal,Fungal}

> <classes>
{Microbiology&Virology,Anti-infection}

> <pubchem_cids>
{214356}

$$$$
