MonarchInit/C3PO huggingface dataset:
Compound: 1,2-dodecanediol
SMILES: CCCCCCCCCCC(O)CO
Compound: 1,7-dodecanediol
SMILES: CCCCCC(O)CCCCCCO
Compound: 1,8-dodecanediol
SMILES: CCCCC(O)CCCCCCCO
Compound: 1,11-dodecanediol
SMILES: CC(O)CCCCCCCCCCO
Compound: 1,12-dodecanediol
SMILES: OCCCCCCCCCCCCO
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)glycine betaine
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CC([O-])=O
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-alanine betaine
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C
Compound: 2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]acetate
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/CC([O-])=O
Compound: atglistatin
SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-valine betaine
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C(C)C
Compound: (2S)-3-methyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]butanoate
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C(C)C
Compound: (2S)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-glutamate(1-)
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCC([O-])=O
Compound: (2S)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]pentanedioate
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CCC([O-])=O
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-tyrosine betaine
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC(=CC2)O
Compound: (2S)-3-(4-hydroxyphenyl)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC(=CC2)O
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-phenylalanine betaine
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC=CC2
Compound: (2S)-3-phenyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC=CC2
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-leucine betaine
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC(C)C
Compound: (2S)-4-methyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]pentanoate
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC(C)C
Compound: pioxaniliprole
SMILES: CC1=CC(Cl)=CC(C(=O)NC(C)(C)C)=C1NC(=O)C1=CC(OC2CS(=O)(=O)C2)=NN1C1=C(Cl)C=CC=N1
Compound: bisulflufen
SMILES: CC1=CC(F)=C(C=C1SCC(F)(F)F)C1=C(F)C=C(C)C(SCC(F)(F)F)=C1
Compound: (4R)-4-methyl-L-glutamic acid
SMILES: C[C@H](C[C@H](N)C(O)=O)C(O)=O
Compound: (R)-metazosulfuron
SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOC[C@@H](C)O2)=N1
Compound: (S)-metazosulfuron
SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOC[C@H](C)O2)=N1
Compound: 3-chloro-N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(5-methyl-5,6-dihydro-1,4,2-dioxazin-3-yl)-1H-pyrazole-5-sulfonamide
SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C(Cl)=NN2C)C2=NOCC(C)O2)=N1
Compound: (1-deoxy-D-fructos-1-yl)amine(1+)
SMILES: OC[C@H]([C@H]([C@@H](C(C[NH3+])=O)O)O)O
Compound: 1,2-diarachidonoylglycerol
SMILES: O(C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)CC(CO)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: N(2)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysinium(1+)
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCCC[NH3+]
Compound: N(6)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysinium(1+)
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CCCC[C@@H](C([O-])=O)[NH3+]
Compound: N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-6-aminohexanoate zwitterion
SMILES: C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CCCCCC([O-])=O
Compound: 1,2-dicervonoylglycerol
SMILES: O(CC(CO)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: pentacosan-2-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(C)O
Compound: pentacosan-3-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)CC
Compound: pentacosan-4-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)CCC
Compound: pentacosan-5-ol
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)CCCC
Compound: pentacosan-6-ol
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CCCCC
Compound: pentacosan-7-ol
SMILES: CCCCCCCCCCCCCCCCCCC(O)CCCCCC
Compound: pentacosan-8-ol
SMILES: CCCCCCCCCCCCCCCCCC(O)CCCCCCC
Compound: pentacosan-9-ol
SMILES: CCCCCCCCCCCCCCCCC(O)CCCCCCCC
Compound: pentacosan-10-ol
SMILES: CCCCCCCCCCCCCCCC(O)CCCCCCCCC
Compound: pentacosan-11-ol
SMILES: CCCCCCCCCCCCCCC(O)CCCCCCCCCC
Compound: pentacosan-12-ol
SMILES: CCCCCCCCCCCCCC(O)CCCCCCCCCCC
Compound: pentacosan-13-ol
SMILES: CCCCCCCCCCCCC(O)CCCCCCCCCCCC
Compound: 1-formylpyrrolizidine(1+)
SMILES: [H]C(=O)C1CC[NH+]2CCCC12
Compound: N-(4-ammoniobutylpyrrolinium) ion(2+)
SMILES: C1=[N+](CCC1)CCCC[NH3+]
Compound: N-(4-oxobutylpyrrolinium) ion
SMILES: C1=[N+](CCC1)CCCC=O
Compound: hexacosan-2-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C)O
Compound: hexacosan-3-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)CC
Compound: hexacosan-4-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)CCC
Compound: hexacosan-5-ol
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)CCCC
Compound: hexacosan-6-ol
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)CCCCC
Compound: hexacosan-7-ol
SMILES: CCCCCCCCCCCCCCCCCCCC(O)CCCCCC
Compound: hexacosan-8-ol
SMILES: CCCCCCCCCCCCCCCCCCC(O)CCCCCCC
Compound: hexacosan-9-ol
SMILES: CCCCCCCCCCCCCCCCCC(O)CCCCCCCC
Compound: hexacosan-10-ol
SMILES: CCCCCCCCCCCCCCCCC(O)CCCCCCCCC
Compound: hexacosan-11-ol
SMILES: CCCCCCCCCCCCCCCC(O)CCCCCCCCCC
Compound: hexacosan-12-ol
SMILES: CCCCCCCCCCCCCCC(O)CCCCCCCCCCC
Compound: hexacosan-13-ol
SMILES: CCCCCCCCCCCCCC(O)CCCCCCCCCCCC
Compound: SKF-10,047
SMILES: CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC=C
Compound: 2,3-di-(10Z-heptadecenoyl)-sn-glycerol
SMILES: C(OC(CCCCCCCC/C=C\CCCCCC)=O)[C@@H](CO)OC(CCCCCCCC/C=C\CCCCCC)=O
Compound: 1,3-di-(10Z-heptadecenoyl)-glycerol
SMILES: C(OC(CCCCCCCC/C=C\CCCCCC)=O)C(COC(CCCCCCCC/C=C\CCCCCC)=O)O
Compound: KU-60019
SMILES: C[C@H]1CN(CC(=O)NC2=CC3=C(SC4=C(C3)C=CC=C4C3=CC(=O)C=C(O3)N3CCOCC3)C=C2)C[C@@H](C)O1
Compound: KU-55933
SMILES: O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCOCC1
Compound: KU-58050
SMILES: O=C1C=C(OC(=C1)C1=CC=CC2=C1SC1=C(S2)C=CC=C1)N1CCCCC1
Compound: 4-azido-L-phenylalanine
SMILES: N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O
Compound: 4-(phosphonomethyl)phenylalanine
SMILES: NC(CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O
Compound: 4-(carboxymethyl)phenylalanine
SMILES: NC(CC1=CC=C(CC(O)=O)C=C1)C(O)=O
Compound: benquitrione
SMILES: CN1C(=O)N(C(=O)C2=C1C=CC(=C2)C(=O)C1=C(O)CCCC1=O)C1=C(C)C=CC=C1C
Compound: 4-azidophenylalanine
SMILES: NC(CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O
Compound: urobilinogen(2-)
SMILES: C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C
Compound: 4-azido-D-phenylalanine
SMILES: N[C@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O
Compound: 4-(phosphonomethyl)-D-phenylalanine
SMILES: N[C@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O
Compound: 4-(carboxymethyl)-D-phenylalanine
SMILES: N[C@H](CC1=CC=C(CC(O)=O)C=C1)C(O)=O
Compound: 1-formylpyrrolizidine
SMILES: [H]C(=O)C1CCN2CCCC12
Compound: (+)-SKF-10,047
SMILES: C[C@@H]1[C@@H]2CC3=C(C=C(O)C=C3)[C@@]1(C)CCN2CC=C
Compound: (-)-SKF-10,047
SMILES: C[C@H]1[C@H]2CC3=C(C=C(O)C=C3)[C@]1(C)CCN2CC=C
Compound: isoflucypram
SMILES: CC(C)C1=C(CN(C2CC2)C(=O)C2=C(F)N(C)N=C2C(F)F)C=C(Cl)C=C1
Compound: mangicdiene
SMILES: [H][C@@]12CC[C@H](C)[C@@]11CC[C@H](C)C1=C[C@@]1(C)CC[C@](C)(CCC=C(C)C)[C@@]21[H]
Compound: variecoltetraene
SMILES: CC(C)=CCCC1(C)CCC2(C)C\C=C(C)\CC\C=C(C)\C\C=C2/C1
Compound: fusaterpenol
SMILES: [H][C@@]12C[C@@]3(C)CCC(C)(C)[C@@]3([H])[C@]1([H])CC[C@@]1(C)[C@H](O)CC[C@@]21C
Compound: 2'3'-cyclic di-UMP(2-)
SMILES: [C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O)O
Compound: (+)-trans-fustin
SMILES: O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1
Compound: (-)-trans-fustin
SMILES: O[C@H]1[C@@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1
Compound: chloroinconazide
SMILES: CC1N[C@@H](CC2=C1NC1=C2C=CC=C1)C(=O)N\N=C\C1=CC=C(Cl)C=C1
Compound: gadusol(1-)
SMILES: [C@]1([C@H](C(=C(C(C1)=O)OC)[O-])O)(CO)O
Compound: demethylgadusol(1-)
SMILES: [C@]1([C@H](C(=C(C(C1)=O)O)[O-])O)(CO)O
Compound: N-(1H-1,3-benzodiazol-2-yl)carbamate
SMILES: C=1C=CC=C2C1NC(=N2)NC([O-])=O
Compound: PNU-74654
SMILES: CC1=CC=C(O1)\C=N\NC(=O)C1=C(OC2=CC=CC=C2)C=CC=C1
Compound: 4-methylpentedrone
SMILES: CCCC(C(=O)C1=CC=C(C=C1)C)NC
Compound: 4-methyl-alpha-ethylaminopentiophenone
SMILES: CCCC(C(=O)C1=CC=C(C=C1)C)NCC
Compound: (R)-3-methyl-2-oxovalerate
SMILES: [O-]C(C([C@@H](CC)C)=O)=O
Compound: (S)-3-hydroxy-2-oxobutanoate
SMILES: O=C([O-])C(=O)[C@@H](O)C
Compound: (R)-3-hydroxy-2-oxobutanoate
SMILES: C(C([C@H](O)C)=O)(=O)[O-]
Compound: LLY-507
SMILES: CC1=CN(CCN2CCN(CC2)C2=CC=CC=C2C2=CC(=CC(=C2)C#N)C(=O)NCCCN2CCCC2)C2=CC=CC=C12
Compound: AZ505
SMILES: OC1=C2NC(=O)COC2=C(CCNCCN(C2CCCCC2)C(=O)CCNCCC2=CC(Cl)=C(Cl)C=C2)C=C1
Compound: (R,2E)-alpha-cericerene
SMILES: C1CC=C(CC[C@H](CC=C(C)CCC=C1C)/C(=C/CC=C(C)C)/C)C
Compound: (+)-somaliensene B
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(=C)C1CCC(C)=CC1
Compound: Compound D
SMILES: N12C3=C(S(N=C1N=CN2)(=O)=O)C=C(C=C3)C(=O)NC=4C=CN(N4)C=5C=CC=CC5
Compound: (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone
SMILES: OC1=C(C(O)=C(C(O)=C1CC=C(C)C)C(=O)/C=C/C2=CC=C(O)C=C2)CC=C(C)C
Compound: methyldehydrofosmidomycin zwitterion
SMILES: P(/C=C/C[NH2+]C)(O)([O-])=O
Compound: 2-(trimethylamino)-vinylphosphonate zwitterion
SMILES: P(/C=C/[N+](C)(C)C)(O)([O-])=O
Compound: 2'3'-cUAMP(2-)
SMILES: [C@H]1(O[C@H]2[C@H]([C@H]1O)OP([O-])(OC[C@H]3O[C@@H](N4C=CC(NC4=O)=O)[C@@H]([C@@H]3O)OP([O-])(=O)OC2)=O)N5C=NC6=C5N=CN=C6N
Compound: 5'-pGpA(2'-5')(3-)
SMILES: P(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC=4C(=NC=NC43)N)(=O)[O-])N5C=NC=6C(NC(=NC65)N)=O)(=O)([O-])[O-]
Compound: 5'-GpA(2'-5')(1-)
SMILES: O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)P(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)[O-]
Compound: (+)-1,2-dehydrokohatine
SMILES: C=12C3=CC4=C(C1)OC=5C(O4)=C(C(=C6C5[C@@H](N(CC6)C)CC=7C=CC(=CC7)OC=8C=C(CC2=NCC3)C=CC8O)O)OC
Compound: 10-propionyl-11-methoxy-3-methyl-carboline
SMILES: CCC(C=1C=C2C3=CC=NC(C)=C3NC2=CC1OC)=O
Compound: sarcorine
SMILES: [H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)NC(C)=O)C(C)N(C)C
Compound: dithiazanine iodide
SMILES: [I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC
Compound: cyclo(Glu-Glu)
SMILES: C(CC(=O)[O-])[C@@]1([H])C(=N[C@](CCC(=O)[O-])([H])C(=N1)O)O
Compound: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid
SMILES: C1[C@@](CN[C@]1([H])C(=O)O)([H])O.C1C[C@@]([H])(C(=O)O)NC1
Compound: 2-pyrimidinemethanol
SMILES: OCC1=NC=CC=N1
Compound: 1-amino-3,3-diethoxypropane
SMILES: CCOC(CCN)OCC
Compound: Cyclo(Pro-Pro)
SMILES: C1CC2C(N3CCCC3C(N2C1)=O)=O
Compound: Disodium;[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: C/C(=N\[C@@]1([C@@](C[C@@](C(=O)O)(O[C@]1([C@]([C@](CO)([H])O)([H])O)[H])OP(O)(=O)OC[C@]2([H])[C@]([H])([C@]([H])([C@]([H])(N3C=CC(=N)N=C3O)O2)O)O)([H])O)[H])/O
Compound: Disodium 2-hydroxypentanedioate
SMILES: C(CC(=O)[O-])C(C(=O)[O-])O.[Na+].[Na+]
Compound: 7-ethoxy-N(3)-(2-furanylmethyl)-3,9-acridinediamine
SMILES: CCOC1=CC2=C(N)C3=C(C=C(NCC4=CC=CO4)C=C3)N=C2C=C1
Compound: 2-phenyl-2,4,6,7-tetrahydrothiino[4,3-c]pyrazol-3-ol
SMILES: C1(=CC=CC=C1)N2N=C3C(=C2O)CSCC3
Compound: isosarcodine
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C(C)=O)[C@H](C)N(C)C
Compound: sarcodine
SMILES: [H]C1(CCC2([H])C3([H])CCC4([H])CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O
Compound: sarcocine
SMILES: [H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O
Compound: pachyaximine A
SMILES: [H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC)C(C)N(C)C
Compound: astropectenol B
SMILES: [H]C1(CC2(O)OOC3([H])CC4([H])CC(O)CCC4(C)C4([H])CCC1(C)C2C34)C(C)CCCC(C)C
Compound: astropectenol A
SMILES: [H]C(=O)C1C2CC(O)CCC2(C)C2CCC3(C)C(CCC3([H])C(C)CCCC(C)C)C12O
Compound: astropectenol C
SMILES: [H]C1(CC=C2C34OC3(CCC12C)C1(C)CCC(O)CC1CC4=O)C(C)CCCC(C)C
Compound: astropectenol D
SMILES: [H]C1(CCC2C3=CCC4CC(O)CCC4(C)C3(O)CCC12C)C(C)CCCC(C)C
Compound: 5-ethynylcytidine
SMILES: NC1=NC(=O)N(C=C1C#C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Compound: bilirubin IXbeta(2-)
SMILES: C=1(NC(/C=C/2\NC(C(=C2C)C=C)=O)=C(C1C)C=C)CC=3NC(\C=C/4\C(=C(C(N4)=O)C)CCC([O-])=O)=C(C3C)CCC([O-])=O
Compound: 5alpha-cholesta-24-en-3beta,20beta-diol-23-one
SMILES: CC(C)=CC(=O)C[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Compound: 5alpha-cholesta-9(11)-en-3beta, 20beta-diol
SMILES: CC(C)CCC[C@](C)(O)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
Compound: asterasterol A
SMILES: [H][C@@]1(CCC2C3=CC(=O)O[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCC(=C)C(C)COS(O)(=O)=O
Compound: asterasterol B
SMILES: [H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)CCCC(C)COS(O)(=O)=O
Compound: asterasterol C
SMILES: [H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)\C=C\CC(C)COS(O)(=O)=O
Compound: zuranolone
SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N
Compound: YXG-158
SMILES: CC1=CN(C=N1)C1=CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)NC(=O)C1=CC=C(F)C=C1
Compound: vamorolone
SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Compound: Tenuifoliose N
SMILES: O([C@H]1O[C@@H]([C@@H](OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)[C@H](O[C@H]3O[C@@H]([C@@H](OC(=O)C)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)COC(=O)C)[C@H]1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)COC(=O)C)[C@@]6(O[C@@H]([C@@H](O)[C@@H]6OC(=O)C7=CC=CC=C7)CO)COC(=O)/C=C/C8=CC(OC)=C(O)C=C8
Compound: Dimethyl L-malate
SMILES: O[C@@H](CC(OC)=O)C(OC)=O
Compound: Glucogallin
SMILES: O1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC
Compound: Sibiricose A6
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@H](OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)[C@H](O)[C@H]1CO)CO
Compound: Tenuifoliose P
SMILES: O([C@H]1O[C@@H]([C@@H](OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)COC(=O)C)[C@H]1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)[C@@]6(O[C@@H]([C@@H](O)[C@@H]6OC(=O)C7=CC=CC=C7)CO)COC(=O)/C=C/C8=CC(OC)=C(O)C=C8
Compound: Polygalaxanthone III
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@]1(C2=C(O)C3=C(OC=4C(C3=O)=CC(OC)=C(O)C4)C=C2O)[H])CO[C@@H]5OC[C@@](O)([C@H]5O)CO
Compound: 3,6'-Disinapoyl sucrose
SMILES: O1C(OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)(C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C1CO)CO
Compound: 1,6-Dihydroxy-3,5,7-trimethoxyxanthone
SMILES: O1C=2C(C(=O)C=3C1=CC(OC)=CC3O)=CC(OC)=C(O)C2OC
Compound: Methyl dehydroabietate
SMILES: O(C(=O)[C@]1([C@]2([C@](CCC1)(C3=C(CC2)C=C(C=C3)C(C)C)C)[H])C)C
Compound: 3-Epidehydrotumulosic acid
SMILES: O[C@H]1[C@@]([C@@]2([C@@](C1)(C=3C([C@@]4([C@](C([C@H](O)CC4)(C)C)(CC3)[H])C)=CC2)C)C)([C@@H](CCC(C(C)C)=C)C(O)=O)[H]
Compound: Ginsenoside-Rk3
SMILES: O([C@@H]1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@]([C@H](O)C3)([C@H](CC4)C(CCC=C(C)C)=C)[H])C)(C1)C)[H])(CC[C@H](O)C2(C)C)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
Compound: Aristolactam AII
SMILES: O(C=1C2=C3C(NC(=O)C3=CC1O)=CC=4C2=CC=CC4)C
Compound: Tenuifoliose H
SMILES: O([C@H]1O[C@H]([C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O[C@H]3O[C@H]([C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@@H](O)[C@@H]4O)CO)[C@H]3O)COC(=O)C)[C@@H]1O[C@@H]5O[C@H]([C@@H](O)[C@H](O)[C@H]5O)CO)COC(=O)C)[C@@]6(O[C@H]([C@@H](O)[C@H]6OC(=O)C7=CC=CC=C7)CO)COC(=O)/C=C/C8=CC=C(O)C=C8
Compound: Tenuifoliose I
SMILES: O([C@H]1O[C@@H]([C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O[C@H]3O[C@@H]([C@@H](OC(=O)C)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO)[C@H]1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)COC(=O)C)[C@@]6(O[C@@H]([C@@H](O)[C@@H]6OC(=O)C7=CC=CC=C7)CO)COC(=O)/C=C/C8=CC=C(O)C=C8
Compound: 1-Hydroxyacoronene
SMILES: O[C@]1([C@]2([C@H](CC1=O)C)CC(=O)C(=CC2)C)C(C)C
Compound: (E)-3,4,5-Trimethoxycinnamic acid
SMILES: O(C1=C(OC)C=C(C=C1OC)/C=C/C(O)=O)C
Compound: 6-Hydroxy-1,2,3,7-tetramethoxy-9H-xanthen-9-one
SMILES: O1C=2C(C(=O)C=3C1=CC(O)=C(OC)C3)=C(OC)C(OC)=C(OC)C2
Compound: Tenuifoliose A
SMILES: O(C1OC(C(OC(=O)/C=C/C2=CC(=C(O)C=C2)CO)C(OC3OC(C(OC(=O)C)C(OC4OC(C(O)C(O)C4O)CO)C3O)COC(=O)C)C1OC5OC(C(O)C(O)C5O)CO)COC(=O)C)C6(OC(C(O)C6OC(=O)C7=CC=CC=C7)CO)COC(=O)/C=C/C8=CC=C(O)C=C8
Compound: 1,2,3,6,7-Pentamethoxyxanthone
SMILES: O1C=2C(C(=O)C=3C1=CC(OC)=C(OC)C3)=C(OC)C(OC)=C(OC)C2
Compound: 1,3-Dihydroxy-4,5-dimethoxyxanthone
SMILES: O1C2=C(C(=O)C3=C1C(OC)=CC=C3)C(O)=CC(O)=C2OC
Compound: Euphorbia factor I
SMILES: O[C@@]12[C@]3([C@@H](C[C@@]4([C@@](C4(C)C)([C@](C3=O)(C=C([C@H]1O)COC(=O)CCCCCCCCCCCCCCC)[H])[H])[H])C)C=C([C@@H]2O)C
Compound: 1,7-Dimethoxyxanthone
SMILES: O1C2=C(C(=O)C3=C1C=CC(OC)=C3)C(OC)=CC=C2
Compound: Onjisaponin G
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](OC(=O)/C=C/C7=CC(OC)=C(OC)C(OC)=C7)[C@H](O)[C@H]6O[C@@H]8O[C@H]([C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@@H]%10OC[C@@](O)([C@H]%10O)CO)[C@H]8O)C)C)=O)=CC3)CO)(CC2)C)(CC1O)C)(C)C(O)=O)[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO
Compound: 2,4-Dimethylcinnamic acid
SMILES: OC(=O)\C=C\C1=C(C=C(C=C1)C)C
Compound: Onjisaponin E
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](OC(=O)/C=C/C7=CC(OC)=C(OC)C(OC)=C7)[C@H](O)[C@H]6O[C@@H]8O[C@H]([C@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9O)[C@@H](O)[C@H]8O)C)C)=O)[H])=CC3)CO)(CC2)C)[H])(C[C@@H]1O)C)[H])(C)C(O)=O)[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO
Compound: N, N-Diethylbenzylamine
SMILES: N(CC1=CC=CC=C1)(CC)CC
Compound: alpha-Humulene epoxide
SMILES: O1[C@]2([C@]1(CC(C)(C)C=CCC(=CCC2)C)[H])C
Compound: (9R,10S)-epoxyheptadecan-4,6-diyn-3-one
SMILES: O=C(C#CC#CCCCCCCCCCC)CC=O
Compound: Poricoic acid D
SMILES: O[C@H]1[C@@H]([C@@]2([C@@](C1)(C=3C([C@]([C@@H](CC3)C(C)=C)(CCC(O)=O)C)=CC2)C)C)C(CCC(C(O)(C)C)=C)C(O)=O
Compound: 1-Hydroxy-3,6,7-trimethoxy xanthone
SMILES: O1C=2C(C(=O)C=3C1=CC(OC)=CC3O)=CC(OC)=C(OC)C2
Compound: Acoramol
SMILES: O(C=1C(=CC(OC)=C(OC)C1)/C=C\CO)C
Compound: N,N-Dimethyldecanamide
SMILES: O=C(N(C)C)CCCCCCCCC
Compound: 1(10)-Aristolen-2-one
SMILES: O=C1C[C@H]([C@@]2([C@@]3(C([C@@]3(CCC2=C1)[H])(C)C)[H])C)C
Compound: Poricoic acid B
SMILES: O[C@H]1[C@@H]([C@@]2([C@@](C1)(C=3C([C@]([C@@H](CC3)C(C)=C)(CCC(O)=O)C)=CC2)C)C)C(CCC=C(C)C)C(O)=O
Compound: 3,5-Dimethyl-4-methoxybenzoic acid
SMILES: O(C1=C(C=C(C=C1C)C(O)=O)C)C
Compound: Tumulosic acid
SMILES: O[C@H]1[C@@]([C@@]2([C@](C3=C([C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC3)[H])C)CC2)(C1)C)C)([C@@H](CCC(C(C)C)=C)C(O)=O)[H]
Compound: Polyporenic acid C
SMILES: O[C@H]1[C@@]([C@@]2([C@@](C1)(C=3C([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)=CC2)C)C)([C@@H](CCC(C(C)C)=C)C(O)=O)[H]
Compound: 8-(3-Heptyloxiran-2-yl)-1-methoxyocta-4,6-diyn-3-one
SMILES: O1C(C1CC#CC#CC(=O)CCOC)CCCCCCC
Compound: 13-Tetradecenyl acetate
SMILES: O(CCCCCCCCCCCCC=C)C(=O)C
Compound: O-acetylpachymic acid-25-ol
SMILES: O(C1C(C2(C(C3=C(C4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CC2)(C1)C)C)C(CCC(C(C)C)CO)C(O)=O)C(=O)C
Compound: ZCAN262
SMILES: CN(C)C(=O)C1=NC(=NC=C1)N1CC2=CN(CC3=CC=C(F)C=C3F)N=C2C1
Compound: ulotaront
SMILES: CNC[C@@H]1OCCC2=C1SC=C2
Compound: (Z)-eunicellane benditerpe-2,6,15-triene
SMILES: [C@H]1([C@@]2([C@]([C@@H](CC1)C(C)=C)(CC=C(CCC=CCC2)C)[H])[H])C
Compound: (R)-(-)-cembrene A
SMILES: C1CC(=CCCC(=CCC(CCC(=C1)C)C(C)=C)C)C
Compound: Guanacasta-1,3-diene
SMILES: C1C=2[C@@]([C@H](C1)C(C)C)(CC[C@]3(C(C2)=C(CCC3)C)C)C
Compound: (+)-Alloaromadendrene
SMILES: C1C[C@H]([C@@H]2[C@H]1C(CC[C@@H]3[C@H]2C3(C)C)=C)C
Compound: dihydroserrulatene
SMILES: [H][C@]1(CC[C@@H](C)[C@@]2([H])CC=C(C)C=C12)[C@@H](C)CCC=C(C)C
Compound: Merosterolic acid B
SMILES: C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CCC([C@@]3(CC=4C=C(C=C(C4O)O)C(O)=O)[H])=C)[H])C)[H])C
Compound: Merosterolic acid A
SMILES: C1[C@@]2([C@@](C(CC1)(C)C)(CC[C@]3([C@]2(CC[C@@]4([C@@]3(CC=5C4=C(C=C(C5O)O)C(O)=O)[H])C)[H])C)[H])C
Compound: Drimenyl diphosphate
SMILES: C1[C@]2(C(C(CC1)(C)C)CC=C([C@@H]2COP(=O)(O)OP(O)(O)=O)C)C
Compound: (3R, 6R)-Pleostene
SMILES: [C@H]1(C2=C([C@@H](CC1)C)CC(C2)(C)C)C(C)=C
Compound: Isobazzanene
SMILES: [C@]1(CC=C(CC1)C)(C2=CCCC2(C)C)C
Compound: (E)-dauca-4(11),8-diene
SMILES: C=1(C[C@@]2([C@H](C(CC2)=C(C)C)CCC1)C)C
Compound: zonarene
SMILES: CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1
Compound: Acora-3,7(14)-diene
SMILES: C1(C2([C@@H](CC1)C(C)C)CC=C(CC2)C)=C
Compound: koidzumiol
SMILES: [H][C@]12CCC(C)=C[C@@](CC[C@H]1C)(C(C)C)[C@@H]2O
Compound: subrutilane
SMILES: [H][C@]12C[C@@]1([H])[C@]1(C)[C@@]3([H])C[C@@]4(C)CC[C@]5(C)CC[C@H](C(C)C)[C@@]5([H])[C@]4([H])[C@@]3([H])C[C@]21C
Compound: pemafibrate
SMILES: CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=CC=C1)C(O)=O
Compound: AT-1015
SMILES: Cl[H].O=C(NCCN1CCC(CC1)=C2C=3C(C=CC=4C2=CC=CC4)=CC=CC3)C5CCN(CC5)C=O
Compound: sesterfisherate
SMILES: O=C([O-])[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C
Compound: sodium (9xi,14xi,25S)-3beta,5,6beta,16beta,26-pentahydroxy-5alpha,8xi-cholestan-15alpha-yl sulfate
SMILES: [Na+].[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](OS([O-])(=O)=O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
Compound: (9xi,14xi,25S)-cholestane-3beta,6alpha,8,15alpha,16beta,26-hexol
SMILES: [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]2(O)C[C@H](O)C2C[C@@H](O)CC[C@]12C
Compound: (9xi,14xi,25S)-cholestane-3beta,4beta,6alpha,7alpha,8,15alpha,16beta,26-octol
SMILES: [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](O)[C@@H](O)[C@@]21O
Compound: (9xi,14xi,25S)-cholestane-3beta,6beta,7alpha,8,15alpha,16beta,26-heptol
SMILES: [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@H](O)[C@@H](O)[C@@]21O
Compound: (9xi,14xi,25S)-cholestane-3beta,4beta,6beta,7alpha,8,15alpha,16beta,26-octol
SMILES: [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@H](O)[C@@H](O)[C@@]21O
Compound: smoothib
SMILES: CC1=CC=C(CN2N=CC3=C2NC(=N3)C2=CC=C(C=C2)N2CCN(CC2)C(=O)CCC2=CNC3=C2C=CC=C3)C=C1
Compound: serrulatane
SMILES: [H][C@]1(CC[C@@H](C)C2=C1C=C(C)C=C2)[C@@H](C)CCC=C(C)C
Compound: 1-(6-methyl-3-pyridyl)ethan-1-one O1-ethyloxime hydrochloride
SMILES: Cl.O(N=C(C=1C=CC(=NC1)C)C)CC
Compound: 2-(2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one
SMILES: OC=1C(C=2NC(=O)C=3C(N2)=CC=CC3)=CC=CC1
Compound: 4-methyl-6-phenyl-5,6-dihydro-2H-pyran-2-one
SMILES: O1C(CC(=CC1=O)C)C2=CC=CC=C2
Compound: 4-(dimethylamino)-1,1-diphenylbut-3-en-2-one
SMILES: O=C(C(C1=CC=CC=C1)C2=CC=CC=C2)C=CN(C)C
Compound: ANH
SMILES: S(=O)(=O)(NCC(=O)N[C@@H](CC1=CC(=CC=C1)C(N)=N)C(OC)=O)C2=CC=C(C=C2)C
Compound: GPH
SMILES: P(O[C@@H]1[C@](O[C@@H](O)[C@@H](O)[C@H]1O)([C@H](O)CO)[H])(O)(O)=O
Compound: 1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one
SMILES: OC1=C(CC=C(C)C)C=C(C=C1)C(=O)C
Compound: Oxohongdenafil
SMILES: O=C1N(CCN(C1)CC(=O)C2=CC(C=3NC(=O)C=4N(N=C(C4N3)CCC)C)=C(OCC)C=C2)CC
Compound: 5-(sec-butyl)-2-hydroxybenzaldehyde N-phenylhydrazone
SMILES: OC1=C(C=C(C(CC)C)C=C1)C=NNC2=CC=CC=C2
Compound: 2'-fluoro-N-[3-(trifluoromethyl)phenyl][1,1'-biphenyl]-4-carboxamide
SMILES: FC=1C(C2=CC=C(C=C2)C(=O)NC=3C=C(C=CC3)C(F)(F)F)=CC=CC1
Compound: N1-[1-(2,4-dichlorobenzoyl)-4-piperidyl]cyclohexane-1-carboxamide
SMILES: ClC1=C(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)C=CC(Cl)=C1
Compound: 15-epi Prostaglandin A1
SMILES: O=C1C(C(C=C1)C=CC(O)CCCCC)CCCCCCC(O)=O
Compound: MJN110
SMILES: ClC1=CC=C(C(N2CCN(CC2)C(ON3C(=O)CCC3=O)=O)C4=CC=C(Cl)C=C4)C=C1
Compound: N1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]acetamide
SMILES: O=C1N=C(NC(NC(=O)C)=C1)C=2N=CC=CC2
Compound: 3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILES: O=C1C(NCCC)=C(N)C1=O
Compound: 4-OHE1-1-N3Ade
SMILES: O=C1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C(O)=C(O)C=C4N5C=6N=CNC6C(N=C5)=N)[H])[H])(CC1)[H])C
Compound: 4-ethoxy-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine
SMILES: S1C=2N=C(C=C(C2C=3N=CN=C(OCC)C13)C)C
Compound: 4-methyl-6-[(4-methylphenyl)thio]-2-(2-pyridyl)pyrimidine
SMILES: S(C1=CC=C(C=C1)C)C2=NC(=NC(=C2)C)C=3N=CC=CC3
Compound: 9-Aminoacridine, monohydrochloride, monohydrate
SMILES: Cl.O.N1=C2C(=C(N)C=3C1=CC=CC3)C=CC=C2
Compound: 2-[4-(methylsulfonimidoyl)phenoxy]-5-nitropyridine
SMILES: S(=O)(=N)(C1=CC=C(OC2=NC=C([N+]([O-])=O)C=C2)C=C1)C
Compound: 3-[(3-chloro-4-hydroxy-5-methylanilino)methylidene]pentane-2,4-dione
SMILES: ClC1=C(O)C(=CC(NC=C(C(=O)C)C(=O)C)=C1)C
Compound: 2-(1,3-benzodioxol-5-yl)-7-ethylimidazo[1,2-a]pyridine
SMILES: O1C=2C=C(C=3N=C4N(C3)C=CC(=C4)CC)C=CC2OC1
Compound: 1-(3-methoxy-2-nitrostyryl)pyrrolidine
SMILES: O(C=1C([N+]([O-])=O)=C(\C=C\N2CCCC2)C=CC1)C
Compound: methyl 4-oxo-4H-benzo[4,5]imidazo[2,1-b][1,3]thiazine-2-carboxylate
SMILES: S1C=2N(C=3C(N2)=CC=CC3)C(=O)C=C1C(OC)=O
Compound: N-isopropyl-N'-(2-oxoazepan-3-yl)urea
SMILES: O=C1NCCCCC1NC(=O)NC(C)C
Compound: 3-benzyl-1-butyl-4-hydroxy-1,2-dihydroquinolin-2-one
SMILES: OC1=C(C(=O)N(CCCC)C=2C1=CC=CC2)CC3=CC=CC=C3
Compound: WNH
SMILES: FC(F)(F)C1=NC(N2[C@H](CC2)CO)=NC(C3=CN(N=C3)C4CCNCC4)=C1
Compound: 1-methyl-3,5-di(1-naphthylmethylidene)piperidin-4-one
SMILES: O=C1C(CN(CC1=CC=2C=3C(C=CC2)=CC=CC3)C)=CC=4C=5C(C=CC4)=CC=CC5
Compound: 2-Chlorobenzophenone
SMILES: ClC=1C(C(=O)C2=CC=CC=C2)=CC=CC1
Compound: 4-(4-chlorophenyl)-2-(3-pyridyl)-1,3-thiazole hydrobromide
SMILES: Br.ClC1=CC=C(C=2N=C(SC2)C=3C=CC=NC3)C=C1
Compound: 2-oxo-1-phenyl-1,2-dihydroquinolin-4-yl benzoate
SMILES: O(C=1C=2C(N(C3=CC=CC=C3)C(=O)C1)=CC=CC2)C(=O)C4=CC=CC=C4
Compound: 3-{[(3S)-3-(1,3-Benzothiazol-2-yl)-1-pyrrolidinyl]methyl}benzonitrile
SMILES: S1C(=NC=2C1=CC=CC2)[C@]3(CCN(C3)CC4=CC(=CC=C4)C#N)[H]
Compound: 7-hydroxy-6-nitro-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one
SMILES: OC=1C=2C=3N(CCCC3C=CC2)C(=O)C1[N+]([O-])=O
Compound: Northiaden
SMILES: S1CC=2C(/C(/C=3C1=CC=CC3)=C\CCNC)=CC=CC2
Compound: 1-(butylstannyl)butan-2-ol
SMILES: [H][Sn]([H])(CCCC)CC(O)CC
Compound: QMH
SMILES: O(CCCCCC)C1=CC=C(C(=O)N[C@@H](C(C)C)C(O)=O)C=C1
Compound: diethyl 3-amino-6-methylthieno[2,3-b]pyridine-2,5-dicarboxylate
SMILES: S1C2=NC(=C(C=C2C(N)=C1C(OCC)=O)C(OCC)=O)C
Compound: 6-Methylflavone
SMILES: O1C2=C(C=C(C=C2)C)C(=O)C=C1C3=CC=CC=C3
Compound: N1-(2-pyridyl)-2-(3,5-difluorophenyl)acetamide
SMILES: FC1=CC(CC(=O)NC=2N=CC=CC2)=CC(F)=C1
Compound: 2-[(3S)-1-(3-Methoxybenzyl)-3-pyrrolidinyl]-1,3-benzothiazole
SMILES: S1C(=NC=2C1=CC=CC2)[C@]3(CCN(C3)CC4=CC(OC)=CC=C4)[H]
Compound: 3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-ene-1-thione
SMILES: S=C(C1=CC=C(OC)C=C1)C=CNC2=CC=C(OC)C=C2
Compound: 2-(trifluoromethyl)-1H-benzo[d]imidazole
SMILES: FC(F)(F)C=1NC=2C(N1)=CC=CC2
Compound: 3-(4-hydroxyphenyl)propanohydrazide
SMILES: OC1=CC=C(CCC(=O)NN)C=C1
Compound: WKK
SMILES: O=C(NC(CCCCN)C(O)=O)C(NC(=O)C(N)CC=1C=2C(NC1)=CC=CC2)CCCCN
Compound: 2-[(3S)-1-(3-Chlorobenzyl)-3-pyrrolidinyl]-5-methyl-1,3-benzoxazole
SMILES: ClC=1C=C(CN2C[C@](CC2)(C=3OC4=C(N3)C=C(C=C4)C)[H])C=CC1
Compound: 1-(dibutylstannyl)butan-2-ol
SMILES: [H][Sn](CCCC)(CCCC)CC(O)CC
Compound: 4-[4-(trifluoromethoxy)anilino]-2H-1,3-benzoxazin-2-one
SMILES: FC(F)(F)OC1=CC=C(NC2=NC(OC=3C2=CC=CC3)=O)C=C1
Compound: 1-acetyl-N-(4-ethoxyphenyl)-4-piperidinecarboxamide
SMILES: O=C(NC1=CC=C(OCC)C=C1)C2CCN(CC2)C(=O)C
Compound: 2-(4-methylphenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,3,4-tetraazole
SMILES: O(C1=CC(=CC(OC)=C1OC)C2=NN(N=N2)C3=CC=C(C=C3)C)C
Compound: (2E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILES: O=C(NCCC1=CC=CC=C1)/C=C/C2=CC=CC=C2
Compound: N-(1-benzyl-4-piperidinyl)-4-(1H-pyrazol-1-yl)benzamide
SMILES: O=C(NC1CCN(CC1)CC2=CC=CC=C2)C3=CC=C(N4N=CC=C4)C=C3
Compound: N-(4-fluorophenyl)-N'-(2-piperidinophenyl)urea
SMILES: FC1=CC=C(NC(=O)NC=2C(N3CCCCC3)=CC=CC2)C=C1
Compound: 1-(1,3-benzodioxol-5-yl)-2-[4-(9H-fluoren-9-yl)piperazino]-1-ethanone
SMILES: O=C(CN1CCN(C2C=3C(C=4C2=CC=CC4)=CC=CC3)CC1)C5=CC=6OCOC6C=C5
Compound: 6-phenyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-1-one
SMILES: O=C1NCCN=C(C=2C1=CC=CC2)C3=CC=CC=C3
Compound: Tramadol N-Oxide
SMILES: O[C@]1([C@H](CCCC1)C[N+]([O-])(C)C)C2=CC(OC)=CC=C2
Compound: 3-methyl-4-nitrobenzene-1-carbohydrazide
SMILES: O=C(NN)C1=CC(=C([N+]([O-])=O)C=C1)C
Compound: 1-stannylbutan-2-ol
SMILES: [H][Sn]([H])([H])CC(O)CC
Compound: 2-ethyl-2-(3-methoxyphenyl)cyclohexanone oxime
SMILES: ON=C1C(CCCC1)(CC)C2=CC(OC)=CC=C2
Compound: 7-Aminoflunitrazepam-d7
SMILES: FC=1C(C2=NCC(=O)N(C3=C2C=C(N)C=C3)C([2H])([2H])[2H])=C(C(=C(C1[2H])[2H])[2H])[2H]
Compound: 2-(2,5-dimethyl-3-thienyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
SMILES: S1C(C2=C(SC(=C2)C)C)CC(=O)NC=3C1=CC=CC3
Compound: 3-hydroxy-1,5-diphenylpentan-1-one
SMILES: OC(CCC1=CC=CC=C1)CC(=O)C2=CC=CC=C2
Compound: 2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine
SMILES: O(C1=C2CCCC2=C(C=C1)C)C=3N=CC=CC3N
Compound: 7-phenyl-6a,7-dihydro-6H-benzo[b]chromeno[4,3-e][1,4]thiazepine
SMILES: S1C(C2C(=NC=3C1=CC=CC3)C=4C(OC2)=CC=CC4)C5=CC=CC=C5
Compound: 3-hydroxy-2-(3-nitro-4-piperidinobenzyl)propanenitrile
SMILES: OCC(CC1=CC([N+]([O-])=O)=C(N2CCCCC2)C=C1)C#N
Compound: N1-(2-pyridylmethyl)-2-[3,5-di(trifluoromethyl)benzoyl]benzamide
SMILES: FC(F)(F)C1=CC(C(=O)C=2C(C(=O)NCC=3N=CC=CC3)=CC=CC2)=CC(=C1)C(F)(F)F
Compound: 2-{[(2-hydroxy-1-naphthyl)methylidene]amino}isoindoline-1,3-dione
SMILES: OC1=C(C=2C(C=C1)=CC=CC2)C=NN3C(=O)C=4C(C3=O)=CC=CC4
Compound: TLH
SMILES: S1[C@](C(=O)/C(/C1=O)=C(/O)\C(F)(F)F)(C)/C=C(\C)/C=C
Compound: Tritylalcohol
SMILES: OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
Compound: C-12 NBD-dihydro-ceramide
SMILES: O[C@H](CCCCCCCCCCCCCCC)[C@@H](NC(=O)CCCCCCCCCCCNC=1C2=NON=C2C([N+]([O-])=O)=CC1)CO
Compound: 3-(2,4-dichloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILES: ClC1=C(NC=CC(=O)C2=CC=C(OC)C=C2)C=CC(Cl)=C1
Compound: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-N'-(2-thienyl)urea
SMILES: S1C(NC(=O)NC=2N(N=C(C2)C3=CC=CC=C3)C)=CC=C1
Compound: di(3-pyridyl) 5-(tert-butyl)isophthalate
SMILES: O(C(=O)C1=CC(C(C)(C)C)=CC(=C1)C(OC=2C=CC=NC2)=O)C=3C=CC=NC3
Compound: 2-[2-(1-isobutylcyclohexyl)-1-methylethylidene]hydrazine-1-carboxamide
SMILES: O=C(NN=C(CC1(CCCCC1)CC(C)C)C)N
Compound: 2-[2-oxo-2-(2-pyridylamino)ethoxy]acetic acid
SMILES: O(CC(=O)NC=1N=CC=CC1)CC(O)=O
Compound: O6-CM-dG
SMILES: O1C(N2C=3N=C(N=C(OCC(O)=O)C3N=C2)N)CC(O)C1CO
Compound: 5-chloro-3-phenylbenzo[c]isoxazole
SMILES: ClC1=CC2=C(ON=C2C=C1)C3=CC=CC=C3
Compound: CAR 6:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)/C=C/C=C/C
Compound: 4-(5H-thieno[3',2':5,6]thiino[4,3-d]pyrimidin-2-yl)benzamide
SMILES: S1CC=2C(=NC(=NC2)C3=CC=C(C=C3)C(=O)N)C4=C1SC=C4
Compound: diethyl 2-{[2-(2-thienylcarbonyl)hydrazino]methylidene}malonate
SMILES: S1C(C(=O)NNC=C(C(OCC)=O)C(OCC)=O)=CC=C1
Compound: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one
SMILES: O=C(CCCCC1=CC=C(O)C=C1)CCC2=CC(O)=C(O)C=C2
Compound: 2-(3-chlorophenyl)-5-[4-(trifluoromethyl)-3-pyridyl]-1,3,4-oxadiazole
SMILES: ClC=1C=C(C=2OC(=NN2)C3=C(C=CN=C3)C(F)(F)F)C=CC1
Compound: 2-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1,3-benzoxazole
SMILES: FC=1C=C(CN2C[C@](CC2)(C=3OC=4C(N3)=CC=CC4)[H])C=CC1F
Compound: 4-[1,2,4]triazolo[4,3-b]pyridazin-6-ylthiomorpholine
SMILES: S1CCN(CC1)C2=NN3C(=NN=C3)C=C2
Compound: di{4-[(2-hydroxyethyl)(methyl)amino]phenyl}methanone
SMILES: O=C(C1=CC=C(N(CCO)C)C=C1)C2=CC=C(N(CCO)C)C=C2
Compound: Cer 13:0;2O/2:0
SMILES: OC(CCCCCCCCCC)C(NC(=O)C)CO
Compound: N1-pyrazin-2-yl-4-chlorobenzamide
SMILES: ClC1=CC=C(C(=O)NC2=NC=CN=C2)C=C1
Compound: (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol
SMILES: OC(CC(O)\C=C(\CC(O)/C=C(/CCC=C(C)C)\C)/C)(C)C=C
Compound: 3-hydroxyquinuclidine-3-carbonitrile hydrochloride
SMILES: Cl.OC1(C2CCN(C1)CC2)C#N
Compound: WQH
SMILES: O(C1=C(C=CC(CC2=NNN=N2)=C1)C)C3=CC=CC=C3
Compound: 5-benzyl-4-hydroxy-6H-pyrido[3,2,1-jk]carbazol-6-one
SMILES: OC=1C=2C=3N(C=4C(C3C=CC2)=CC=CC4)C(=O)C1CC5=CC=CC=C5
Compound: 5-Fluoro-2-[(3S)-1-(2-fluorobenzyl)-3-pyrrolidinyl]-1H-benzimidazole
SMILES: FC=1C(CN2C[C@](CC2)(C=3NC4=C(N3)C=CC(F)=C4)[H])=CC=CC1
Compound: 1-[(3S)-3-(1,3-Benzothiazol-2-yl)-1-pyrrolidinyl]-2-phenoxyethanone
SMILES: S1C(=NC=2C1=CC=CC2)[C@]3(CCN(C3)C(=O)COC4=CC=CC=C4)[H]
Compound: 4-methylpyridine-3-sulfonic acid
SMILES: S(O)(=O)(=O)C1=C(C=CN=C1)C
Compound: EQH
SMILES: S1C(=C(C2CC2)CC1)C=3N=C(C=4CCC(=CC4)C(O)=O)C(=NC3)N
Compound: 2-{[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}-3-nitropyridine
SMILES: ClC1=CC=C(C=2NN=C(SC=3N=CC=CC3[N+]([O-])=O)N2)C=C1
Compound: 2-methoxy-5-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)pyridine
SMILES: FC(F)(F)C=1C(C=2NN=CN2)=CN=C(OC)C1
Compound: 2-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1,3-benzothiazole
SMILES: S1C(=NC=2C1=CC=CC2)[C@]3(CCN(C3)CC4=CC(F)=C(F)C=C4)[H]
Compound: (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
SMILES: O1[C@H](CC2=C(C1=O)C(O)=CC=C2)C3=CC=C(O)C=C3
Compound: N-allyl-2-(2-methyl-1-benzofuran-3-yl)acetamide
SMILES: O1C(=C(C=2C1=CC=CC2)CC(=O)NCC=C)C
Compound: 4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine
SMILES: O(C1=NC(=NC(=N1)N)C2CC2)C
Compound: TNH
SMILES: O=C(NCCCCCCNC1=C2CCCCC2=NC=3C1=CC=CC3)C=4C=CC=NC4
Compound: 5-(4-methylphenyl)-2-phenyl-6H-1,3-thiazin-6-one
SMILES: S1C(=NC=C(C2=CC=C(C=C2)C)C1=O)C3=CC=CC=C3
Compound: N1,N1-diethyl-4-[5-(4-nitrophenyl)-1,3-oxazolan-2-yl]aniline
SMILES: O1C(CNC1C2=CC=C(N(CC)CC)C=C2)C3=CC=C([N+]([O-])=O)C=C3
Compound: LLK
SMILES: O=C(NC(CCCCN)C(O)=O)C(NC(=O)C(N)CC(C)C)CC(C)C
Compound: N4-(3,4-dimethylphenyl)quinazolin-4-amine hydrochloride
SMILES: Cl.N(C1=CC(=C(C=C1)C)C)C2=NC=NC=3C2=CC=CC3
Compound: MKK
SMILES: FC1=C(N2N=C([C@@](CCCN3CCN(CC3)C(=O)C)(C2)C4=CC=CC=C4)C(=O)C)C=C(C=C1)C
Compound: ethyl 2-amino-8H-indeno[2,1-b]thiophene-3-carboxylate
SMILES: S1C2=C(C=3C(C2)=CC=CC3)C(=C1N)C(OCC)=O
Compound: 5-[(4-methoxybenzyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione
SMILES: S1C(NCC2=CC=C(OC)C=C2)=NNC1=S
Compound: (1R,2S,3R,4R)-3-(Isobutylamino)-4-(3-pyridinyl)-1,2-cyclopentanediol
SMILES: O[C@H]1[C@H](NCC(C)C)[C@H](C[C@H]1O)C=2C=CC=NC2
Compound: SPB 16:1;2O
SMILES: OC(C(N)CO)\C=C\CCCCCCCCCCC
Compound: APH
SMILES: O=C(NNC1=CC=CC=C1)C
Compound: N-[4-(aminosulfonyl)phenyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
SMILES: S(=O)(=O)(N)C1=CC=C(NC(=O)C2=C(OC3=CC=C(OC)C=C3)C=CC([N+]([O-])=O)=C2)C=C1
Compound: 4-[3-(4-phenoxyphenyl)-1H-pyrazol-5-yl]morpholine
SMILES: O1CCN(CC1)C2=NNC(=C2)C3=CC=C(OC4=CC=CC=C4)C=C3
Compound: EPH
SMILES: O(C(=O)[C@@H]([C@@]1(NCCCC1)[H])C2=CC=CC=C2)CC
Compound: 1-(2'-fluoro[1,1'-biphenyl]-4-yl)propan-1-one
SMILES: FC=1C(C2=CC=C(C=C2)C(=O)CC)=CC=CC1
Compound: Stiripentol
SMILES: OC(C(C)(C)C)/C=C/C1=CC=2OCOC2C=C1
Compound: 3-[3-(beta-D-Glucopyranosyloxy)-2-hydroxyphenyl]propanoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(O)=C(CCC(O)=O)C=CC2)CO
Compound: N'-(4-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethyliminoformamide
SMILES: S1C=2C(N=C1/N=C/N(C)C)=C(OC)C=CC2
Compound: 2-[1-(4-isobutylphenyl)ethyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILES: O1C(=NN=C1C2=CC([N+]([O-])=O)=CC=C2)C(C3=CC=C(CC(C)C)C=C3)C
Compound: 2-{[2-(3-cyano-2-pyridinyl)hydrazino]carbonyl}benzoic acid
SMILES: O=C(NNC=1N=CC=CC1C#N)C=2C(=CC=CC2)C(O)=O
Compound: methyl 2-(2-acetyl-4,5-dimethoxyphenyl)acetate
SMILES: O(C=1C=C(C(=CC1OC)C(=O)C)CC(OC)=O)C
Compound: 4-chloro-N~1~-(4-pyridinyl)-1,2-benzenediamine
SMILES: ClC1=CC(N)=C(NC2=CC=NC=C2)C=C1
Compound: 1,5-dimethyl-N-(4-morpholinobenzyl)-1H-pyrazole-3-carboxamide
SMILES: O1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=NN(C(=C3)C)C
Compound: 4-methoxyphenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
SMILES: O(C(=O)C1=C(N(N=C1C)C2=CC=CC=C2)C)C3=CC=C(OC)C=C3
Compound: 2-imino-8-methoxy-2H-chromene-3-carbonitrile
SMILES: O1C2=C(C=CC=C2OC)C=C(C1=N)C#N
Compound: 5-(2-chlorophenyl)-3-morpholinoisothiazole-4-carbonitrile
SMILES: ClC=1C(C=2SN=C(N3CCOCC3)C2C#N)=CC=CC1
Compound: isobutyl 1-cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
SMILES: O(C(=O)C1=CN(C2CCCCC2)C=3C(C1=O)=CC=CC3)CC(C)C
Compound: 7-(5-phospho-alpha-D-ribosyl)adenine
SMILES: Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12
Compound: N1-(4-pyridylmethyl)-2-cyano-3-(1H-pyrrol-2-yl)acrylamide
SMILES: O=C(NCC1=CC=NC=C1)C(=CC=2NC=CC2)C#N
Compound: N-{4-[(2R,3R)-3-(Hydroxymethyl)-5-oxo-2-morpholinyl]phenyl}acetamide
SMILES: O1[C@@H]([C@H](NC(=O)C1)CO)C2=CC=C(NC(=O)C)C=C2
Compound: N-[2-(4-pyridyl)ethyl]methanesulfonamide
SMILES: S(=O)(=O)(NCCC1=CC=NC=C1)C
Compound: 5-[5-(ethylsulfonyl)-2-hydroxyanilino]-5-oxopentanoic acid
SMILES: S(=O)(=O)(C1=CC(NC(=O)CCCC(O)=O)=C(O)C=C1)CC
Compound: 2-(4-chlorophenyl)-N,N-dimethylethanethioamide
SMILES: ClC1=CC=C(CC(=S)N(C)C)C=C1
Compound: 4-(2-methoxyphenyl)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine
SMILES: S1N=C(N=C1N2CCC(CC2)C=3C(OC)=CC=CC3)C4=CC=CC=C4
Compound: 5-Chloro-2-[(3S)-1-(4-fluorobenzyl)-3-pyrrolidinyl]-1,3-benzoxazole
SMILES: ClC1=CC=2N=C(OC2C=C1)[C@]3(CCN(C3)CC4=CC=C(F)C=C4)[H]
Compound: Heroin-d3
SMILES: O1[C@@]2([C@]34[C@]([C@](N(CC3)C([2H])([2H])[2H])(CC5=C4C1=C(OC(=O)C)C=C5)[H])(C=C[C@@H]2OC(=O)C)[H])[H]
Compound: Vardenafil N-oxide
SMILES: S(=O)(=O)(N1CC[N+]([O-])(CC1)CC)C2=CC(=C(OCC)C=C2)C=3NC(=O)C=4N(N3)C(=NC4C)CCC
Compound: N-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]-N'-phenylurea
SMILES: O=C(NC=1C=C(C2=NN(C=C2)C)C=CC1)NC3=CC=CC=C3
Compound: O-7460
SMILES: P(F)(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(C)C)(=O)C
Compound: Dipropylene glycol dimethyl ether
SMILES: O(C(COC)C)CC(OC)C
Compound: 1,3-bis(4-methoxybenzyl)-2-phenylhexahydropyrimidine
SMILES: O(C1=CC=C(CN2C(N(CCC2)CC3=CC=C(OC)C=C3)C4=CC=CC=C4)C=C1)C
Compound: 4-ethoxy-6,7-dimethoxyquinazoline
SMILES: O(C1=NC=NC=2C1=CC(OC)=C(OC)C2)CC
Compound: VLK
SMILES: O=C(NC(CCCCN)C(O)=O)C(NC(=O)C(N)C(C)C)CC(C)C
Compound: 2-methyl-1H-benzimidazole-5-carboxylic acid
SMILES: OC(=O)C1=CC=2NC(=NC2C=C1)C
Compound: N-[2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)vinyl]-N,N-dimethylamine
SMILES: [O-][N+](=O)C1=C(N(N=C1C=CN(C)C)C)C
Compound: N1-piperidinocarbonyl-4-methylbenzene-1-sulfonamide
SMILES: S(=O)(=O)(NC(=O)N1CCCCC1)C2=CC=C(C=C2)C
Compound: 4-{4-[3-(4-chlorophenoxy)propyl]piperazino}-1H-indole
SMILES: ClC1=CC=C(OCCCN2CCN(CC2)C=3C4=C(NC=C4)C=CC3)C=C1
Compound: 2-(2-thienylmethylidene)hydrazine-1-carboxamide
SMILES: S1C(=CC=C1)/C=N\NC(=O)N
Compound: CAR 16:5
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCC/C=C/C=C\C=C/C=C/C=C/CC
Compound: N-{[(2R,4S,5R)-5-Ethyl-1-azabicyclo[2.2.2]oct-2-yl]methyl}-2-furamide
SMILES: O=C(NC[C@@H]1N2C[C@@H]([C@](C1)(CC2)[H])CC)C=3OC=CC3
Compound: CAR 14:2
SMILES: O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CCCCC/C=C/C=C/CCCC
Compound: 3-(4-benzyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-2-one
SMILES: S=C1N(C(=NN1)C2CCCNC2=O)CC3=CC=CC=C3
Compound: 2-(4-fluorophenyl)quinoline
SMILES: FC1=CC=C(C2=NC=3C(C=C2)=CC=CC3)C=C1
Compound: (Methylthio)methylpyrazine
SMILES: S(CC1=NC=CN=C1)C
Compound: DPH
SMILES: O=C(N)[C@H](CC1=CC=CC=C1)C
Compound: 1,2-di(1-phenylethylidene)hydrazine
SMILES: N(N=C(C1=CC=CC=C1)C)=C(C2=CC=CC=C2)C
Compound: Verrucarol
SMILES: O1[C@@]2([C@]3([C@@]4([C@](O[C@@]2(C[C@H]3O)[H])(C=C(CC4)C)[H])CO)C)C1
Compound: Bicyclo Prostaglandin E2
SMILES: O=C1C(C2C(C(C(=O)CC2)CCCC)C1)C/C=C/CCCC(O)=O
Compound: (5S)-5-hydroxy-1,7-diphenylheptan-3-one
SMILES: O[C@@H](CCC1=CC=CC=C1)CC(=O)CCC2=CC=CC=C2
Compound: N-cyclohexyl-6,7-dimethoxyquinazolin-4-amine
SMILES: O(C=1C=C2C(NC3CCCCC3)=NC=NC2=CC1OC)C
Compound: 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5(4H)-one
SMILES: O1C(=NC(=C(N(C)C)C)C1=O)C2=CC=CC=C2
Compound: Methyl Violet
SMILES: Cl.N(C1=CC=C(C(C2=CC=C(N(C)C)C=C2)=C3C=CC(=NC)C=C3)C=C1)(C)C
Compound: 4-(4-methylbenzyl)-1lambda~6~,4-thiazinane-1,1-dione
SMILES: S1(=O)(=O)CCN(CC1)CC2=CC=C(C=C2)C
Compound: 3-(3-pyridyl)-2-(2-thienyl)acrylonitrile
SMILES: S1C(C(=CC=2C=CC=NC2)C#N)=CC=C1
Compound: 2-[(3S)-1-(3,4-Difluorobenzyl)-3-pyrrolidinyl]-1H-benzimidazole
SMILES: FC=1C=C(CN2C[C@](CC2)(C=3NC=4C(N3)=CC=CC4)[H])C=CC1F
Compound: Vatalanib dihydrochloride
SMILES: ClC1=CC=C(NC2=NN=C(C=3C2=CC=CC3)CC4=CC=NC=C4)C=C1.Cl.Cl
Compound: 1-Aminopyrene
SMILES: NC1=C2C=3C=4C(C=C2)=CC=CC4C=CC3C=C1
Compound: 4-{[(morpholinosulfonyl)methyl]sulfonyl}morpholine
SMILES: S(=O)(=O)(N1CCOCC1)CS(=O)(=O)N2CCOCC2
Compound: 3-(dimethylamino)-1-[4-(phenylsulfonyl)phenyl]prop-2-en-1-one
SMILES: S(=O)(=O)(C1=CC=C(C=C1)C(=O)C=CN(C)C)C2=CC=CC=C2
Compound: s7p
SMILES: P(OC[C@@H](O)[C@]1(O[C@@](O)([C@@H](O)[C@@H]1O)CO)[H])(O)(O)=O
Compound: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
SMILES: O(C=1C(C(=O)CCC2=CC(OC)=C(OC)C=C2)=C(O)C=C(OC)C1)C
Compound: 10b-methyl-1,5,6,10b-tetrahydroimidazo[2,1-a]isoquinolin-2(3H)-one
SMILES: O=C1NC2(N(CCC=3C2=CC=CC3)C1)C
Compound: LQH
SMILES: FC=1C(C=2[N+]=3CCNC3C=4C(C2)=CC=CC4)=CC=CC1
Compound: 5-phenyl-3-(phenylmethylene)furan-2(3H)-one
SMILES: O1C(C2=CC=CC=C2)=CC(=CC3=CC=CC=C3)C1=O
Compound: 6,9-dimethoxy-11H-indeno[1,2-b]quinoxalin-11-one
SMILES: O(C1=C2N=C3C=4C(C(=O)C3=NC2=C(OC)C=C1)=CC=CC4)C
Compound: N'2-cinnamoyl-3-(1H-pyrrol-1-yl)thiophene-2-carbohydrazide
SMILES: S1C(=C(N2C=CC=C2)C=C1)C(=O)NNC(=O)C=CC3=CC=CC=C3
Compound: 5-Hydroxymebendazole
SMILES: OC(C1=CC=2NC(=NC2C=C1)NC(OC)=O)C3=CC=CC=C3
Compound: 1-Methyl-2-[(3S)-1-(3-phenylpropyl)-3-pyrrolidinyl]-1H-benzimidazole
SMILES: N1(C[C@](CC1)(C=2N(C=3C(N2)=CC=CC3)C)[H])CCCC4=CC=CC=C4
Compound: QQH
SMILES: S1C=2N([C@@H](C1)C(O)=O)C(=O)C=C(C2N(C)C)CC=3C(=C(C=CC3)C)C
Compound: 4,5-diphenyl-1,3-oxazole-2-thiol
SMILES: S=C1OC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3
Compound: SNH
SMILES: S(=O)(=O)(NC=1C=C(SC1C(O)=O)C=2SC(=CC2)C(=O)C)C3=C(C=C(C=C3)C)C
Compound: Sildenafil N-oxide
SMILES: S(=O)(=O)(N1CC[N+]([O-])(CC1)C)C2=CC(=C(OCC)C=C2)C=3NC(=O)C=4N(N=C(C4N3)CCC)C
Compound: TQH
SMILES: S1C(C=2NN=C(NCC=3OC(=CC3)C)N2)=CC=C1
Compound: 3,5-dimethyl-1-phenyl-1,5-dihydro-4H-pyrazolo[4,3-c]quinolin-4-one
SMILES: O=C1N(C=2C(C=3N(N=C(C31)C)C4=CC=CC=C4)=CC=CC2)C
Compound: 5-oxo-1-[4-(trifluoromethyl)benzyl]pyrrolidine-3-carboxylic acid
SMILES: FC(F)(F)C1=CC=C(CN2CC(CC2=O)C(O)=O)C=C1
Compound: 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]pyrazine
SMILES: S1C=C(N=C1C2=NC=CN=C2)C3=C(C=C(C=C3)C)C
Compound: 4-(morpholinocarbothioyl)benzonitrile
SMILES: S=C(N1CCOCC1)C2=CC=C(C=C2)C#N
Compound: WLH
SMILES: O=C1NC(N2CCN(CC2)C)=NC=3CCCCC31
Compound: 5,6-diphenyl-2,3-dihydropyrazine
SMILES: N1=C(C(=NCC1)C2=CC=CC=C2)C3=CC=CC=C3
Compound: DPK
SMILES: N([C@@H](CC1=CC=CC=C1)C)(CC=C)C
Compound: Bz-RS-ISer(3-Ph)-Ome
SMILES: O[C@H]([C@@H](NC(=O)C1=CC=CC=C1)C2=CC=CC=C2)C(OC)=O
Compound: 6-(2-furyl)-2-hydroxy-4-(methylthio)nicotinonitrile
SMILES: S(C=1C=C(NC(=O)C1C#N)C=2OC=CC2)C
Compound: 6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-4H-3,1-benzoxazin-4-one
SMILES: FC(F)(F)C=1C=C(C=2OC(=O)C=3C(N2)=C(OC)C(OC)=C(OC)C3)C=CC1
Compound: 4-[2-(4-chlorophenyl)diaz-1-enyl]-2-methyl-6-(piperidinomethyl)phenol
SMILES: ClC1=CC=C(\N=N\C2=CC(CN3CCCCC3)=C(O)C(=C2)C)C=C1
Compound: N-Methyloctan-1-amine
SMILES: N(CCCCCCCC)C
Compound: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone
SMILES: O=C(C1CCN(CC1)C(=O)C2=CC=C(C(C)(C)C)C=C2)C3=CC=CC=C3
Compound: 5-oxo-3-phenyl-5-(2-quinolinylamino)pentanoic acid
SMILES: O=C(NC1=NC=2C(C=C1)=CC=CC2)CC(CC(O)=O)C3=CC=CC=C3
Compound: 2-piperidinophenyl 4-(acetylamino)-3-chlorobenzenesulfonate
SMILES: ClC=1C=C(S(OC=2C(N3CCCCC3)=CC=CC2)(=O)=O)C=CC1NC(=O)C
Compound: 4-styrylpyridine
SMILES: N1=CC=C(\C=C\C2=CC=CC=C2)C=C1
Compound: N,5-diphenyl-1,3,4-oxadiazole-2-carboxamide
SMILES: O1C(=NN=C1C(=O)NC2=CC=CC=C2)C3=CC=CC=C3
Compound: 2-[(3S)-1-(2-Thienylmethyl)-3-pyrrolidinyl]-1,3-benzothiazole
SMILES: S1C(=NC=2C1=CC=CC2)[C@]3(CCN(C3)CC=4SC=CC4)[H]
Compound: N'-hydroxy-2-methyl-1,3-thiazole-4-carboximidamide
SMILES: S1C(=NC(=C1)C(N)=NO)C
Compound: N'1-methyl-N'1-[2-nitro-4-(trifluoromethyl)phenyl]ethanohydrazide
SMILES: FC(F)(F)C1=CC([N+]([O-])=O)=C(N(NC(=O)C)C)C=C1
Compound: N-(2,4-dichlorobenzyl)-N-(3-pyridinylmethyl)benzamide
SMILES: ClC1=C(CN(CC=2C=CC=NC2)C(=O)C3=CC=CC=C3)C=CC(Cl)=C1
Compound: N1-(2,4-dimethylphenyl)-2-(2,4-dichlorophenoxy)propanamide
SMILES: ClC1=C(OC(C(=O)NC2=C(C=C(C=C2)C)C)C)C=CC(Cl)=C1
Compound: 5-[(2-hydroxybenzylidene)amino]-2-(2-methoxyethoxy)benzoic acid
SMILES: O(C1=C(C=C(/N=C/C=2C(O)=CC=CC2)C=C1)C(O)=O)CCOC
Compound: 3-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyprop-2-enimidamide
SMILES: FC(F)(F)C1=CC(=CC(=C1)C=C\C(\N)=N\O)C(F)(F)F
Compound: 2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile
SMILES: ClC=1C(=C(N2N=C(C=C2C)C)C=CC1)C#N
Compound: 4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-6-fluoro-4-thiochromanol
SMILES: S1CCC(O)(C2=C1C=CC(F)=C2)C3=CC=C(N4C(=CC=C4C)C)C=C3
Compound: 2-{[2-oxo-2-(3-pyridylamino)ethyl]thio}acetic acid
SMILES: S(CC(=O)NC=1C=CC=NC1)CC(O)=O
Compound: 2-(4-chlorophenyl)-4-(methylthio)-6-(4-pyridyl)pyridine
SMILES: ClC1=CC=C(C2=NC(C3=CC=NC=C3)=CC(SC)=C2)C=C1
Compound: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-5-oct-1-ynylpyridine
SMILES: S(C=1N(C(=NN1)C=2C=C(C#CCCCCCC)C=NC2)C)CC3=CC=CC=C3
Compound: DY131
SMILES: OC1=CC=C(C(=O)N/N=C/C2=CC=C(N(CC)CC)C=C2)C=C1
Compound: PPH
SMILES: O(C(=O)[C@@H]([C@@]1(NCCCC1)[H])C2=CC=CC=C2)CCC
Compound: 3-(3,4-dimethylphenyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
SMILES: O=C1N(N=NC=2C1=CC=CC2)C3=CC(=C(C=C3)C)C
Compound: 2-[(3,4-dimethylthieno[2,3-b]thiophen-2-yl)methylidene]malononitrile
SMILES: S1C=2SC=C(C2C(=C1C=C(C#N)C#N)C)C
Compound: 1-benzyl-3-butyl-4-hydroxy-6-phenylpyridin-2(1H)-one
SMILES: OC1=C(CCCC)C(=O)N(C(=C1)C2=CC=CC=C2)CC3=CC=CC=C3
Compound: N1-methyl-2-[imino(2-pyridyl)methyl]hydrazine-1-carboxamide
SMILES: O=C(N/N=C(\N)/C=1N=CC=CC1)NC
Compound: 3,3-dimethyl-5-oxo-5-(2-piperidinoanilino)pentanoic acid
SMILES: O=C(NC=1C(N2CCCCC2)=CC=CC1)CC(CC(O)=O)(C)C
Compound: 3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-2-(2-furylcarbonyl)acrylonitrile
SMILES: ClC=1C(=NN(C1)C)C=C(C(=O)C=2OC=CC2)C#N
Compound: 3-(4-nitrophenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
SMILES: [O-][N+](=O)C1=CC=C(C=2N=NN3C=4C(C(=NC32)N)=CC=CC4)C=C1
Compound: 2-{4-[(trifluoromethyl)thio]phenoxy}ethanohydrazide
SMILES: S(C1=CC=C(OCC(=O)NN)C=C1)C(F)(F)F
Compound: 2-({[2,6-bis(phenylthio)pyridin-3-yl]imino}methyl)phenol
SMILES: S(C=1N=C(SC2=CC=CC=C2)C=CC1/N=C/C=3C(O)=CC=CC3)C4=CC=CC=C4
Compound: N-(2,5-diethoxy-4-morpholinophenyl)-4-methoxybenzenesulfonamide
SMILES: S(=O)(=O)(NC=1C(OCC)=CC(N2CCOCC2)=C(OCC)C1)C3=CC=C(OC)C=C3
Compound: MPH
SMILES: S(CC[C@@H](P(O)(O)=O)N)C
Compound: 1-[3-(trifluoromethyl)-2-pyridyl]imidazolidine-2-thione
SMILES: S=C1N(CCN1)C=2N=CC=CC2C(F)(F)F
Compound: 2-[(2-chlorobenzyl)sulfanyl]-4,6-dimethylnicotinonitrile
SMILES: ClC=1C(CSC=2N=C(C=C(C2C#N)C)C)=CC=CC1
Compound: 1-(4-nitrophenyl)-1H-indole
SMILES: [O-][N+](=O)C1=CC=C(N2C=3C(C=C2)=CC=CC3)C=C1
Compound: 7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C
SMILES: N[C@H](CCCC(=O)N[C@@]1(O)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C(O)=O
Compound: 1-(4-methyl-2-morpholino-1,3-thiazol-5-yl)ethan-1-one
SMILES: S1C(N2CCOCC2)=NC(=C1C(=O)C)C
Compound: 9-chloro-12H-benzo[5,6][1,4]thiazino[2,3-b]quinoxaline
SMILES: ClC1=CC=2N=C3NC=4C(SC3=NC2C=C1)=CC=CC4
Compound: N1-(2-amino-2-oxoethyl)-2-(isopropylthio)acetamide
SMILES: S(C(C)C)CC(=O)NCC(=O)N
Compound: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILES: S(=O)(=O)(NCCN1CCNC1=O)C=2C3=NON=C3C=CC2
Compound: 1-[2-(2,6-dichlorobenzyl)-2H-1,2,3,4-tetraazol-5-yl]piperidine
SMILES: ClC1=C(CN2N=C(N3CCCCC3)N=N2)C(Cl)=CC=C1
Compound: 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: O=C1N2C(CCC2)C(=O)NC1CC(C)C
Compound: FMK
SMILES: FCC(=O)C=1N(CCCO)C2=NC=NC(N)=C2C1C3=CC=C(C=C3)C
Compound: Fmoc-L-Isoleucine
SMILES: O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O
Compound: NPH
SMILES: [Zn].S1SC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2NC(=O)[C@@](NC(=O)[C@@H](NC(=O)[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)[C@H](CC)C)C(C)C)CCC(O)=O)CCC(=O)N)CSSC2)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC3=CC=CC=C3)C(C)C)CC(=O)N)CCC(=O)N)CC4N=CN=C4)CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5[C@@H](CCC5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(O)C)C(O)=O)[C@H](O)C)CC6=CC=C(O)C=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CCCNC(N)=N)CCC(O)=O)C1)CC9=CC=C(O)C=C9)C)CC%10N=CN=C%10)CO)([C@H](O)C)[H])CO)([C@H](CC)C)[H])CO)CC(C)C)CC%11=CC=C(O)C=C%11)CCC(=O)N)CC(C)C)CCC(O)=O)CC(=O)N)CC%12=CC=C(O)C=C%12)C(=O)N[C@@H](CC(=O)N)C(O)=O
Compound: Acetylvardenafil
SMILES: O=C(CN1CCN(CC1)CC)C2=CC(C=3NC(=O)C=4N(N3)C(=NC4C)CCC)=C(OCC)C=C2