MonarchInit/C3PO huggingface dataset:
Compound: 1-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO
Compound: 3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO
Compound: thiram
SMILES: CN(C)C(=S)SSC(=S)N(C)C
Compound: 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea
SMILES: C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3
Compound: 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
SMILES: C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO
Compound: N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO
Compound: 5-chloro-2-[(3-methylphenyl)methylsulfonyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-pyrimidinecarboxamide
SMILES: CC1=CC(=CC=C1)CS(=O)(=O)C2=NC=C(C(=N2)C(=O)NC3=NN=C(S3)C(C)C)Cl
Compound: 2-chloro-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
SMILES: CN1C2=CC=CC=C2SC1=NC(=O)CCl
Compound: 5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(phenylmethyl)sulfonyl-4-pyrimidinecarboxamide
SMILES: CCC1=NN=C(S1)NC(=O)C2=NC(=NC=C2Cl)S(=O)(=O)CC3=CC=CC=C3
Compound: 5-chloro-2-[(4-methylphenyl)methylsulfonyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-pyrimidinecarboxamide
SMILES: CC1=CC=C(C=C1)CS(=O)(=O)C2=NC=C(C(=N2)C(=O)NC3=NN=C(S3)C(C)C)Cl
Compound: 2-cyano-3-[1-[2-(2-furanylmethylamino)-2-oxoethyl]-3-indolyl]-N-(3-methylphenyl)-2-propenamide
SMILES: CC1=CC(=CC=C1)NC(=O)C(=CC2=CN(C3=CC=CC=C32)CC(=O)NCC4=CC=CO4)C#N
Compound: 5-chloro-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[(4-fluorophenyl)methylsulfonyl]-4-pyrimidinecarboxamide
SMILES: CCSC1=NN=C(S1)NC(=O)C2=NC(=NC=C2Cl)S(=O)(=O)CC3=CC=C(C=C3)F
Compound: 4-[[4-(2,5-dimethylphenyl)-1-piperazinyl]methyl]-2-methoxyphenol
SMILES: CC1=CC(=C(C=C1)C)N2CCN(CC2)CC3=CC(=C(C=C3)O)OC
Compound: Tetramisole hydrochloride
SMILES: Cl.C1CN2CC(N=C2S1)c1ccccc1
Compound: 2-chloro-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]ethanone
SMILES: CC1=CC(=C(N1CCC2=CC=C(C=C2)Cl)C)C(=O)CCl
Compound: 2-[(3-methoxyphenyl)-oxomethyl]-3,3-bis(methylthio)-2-propenenitrile
SMILES: COC1=CC=CC(=C1)C(=O)C(=C(SC)SC)C#N
Compound: 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone
SMILES: C1=CN(C(=O)N=C1)[C@H]2C([C@H]([C@H](O2)CO)O)O
Compound: 4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
SMILES: CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
Compound: 2-amino-3-phenylmethoxybutanedioic acid
SMILES: C1=CC=C(C=C1)COC(C(C(=O)O)N)C(=O)O
Compound: 6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthalenecarboxamide
SMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O
Compound: LSM-6185
SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C(C5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
Compound: 6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILES: CCN(CC)C1=CC=C(C=C1)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC5=CC=CC=C5N2
Compound: LSM-6188
SMILES: C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)CC4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC
Compound: LSM-6189
SMILES: CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O
Compound: Tetranactin
SMILES: CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
Compound: 7-[2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C
Compound: (7S,9S)-9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
Compound: 4-amino-5-[(2R)-2-borono-1-pyrrolidinyl]-5-oxopentanoic acid
SMILES: B([C@@H]1CCCN1C(=O)C(CCC(=O)O)N)(O)O
Compound: 5-(1,3-benzodioxol-5-yl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC4=C(C=C3)OCO4)C(=O)C(=CC5=CC(=C(C(=C5)Br)O)Br)S2)C
Compound: LSM-6196
SMILES: CCCCCCC(=O)CCCCCCC=CC[C@@H]([C@H](C(CO)(C(=O)O)N)O)O
Compound: (5'R,10S,11R,12S,14S,15R,16R,18R,19S,20R,26R,29S)-4-ethyl-11,12,15,19-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione
SMILES: CCC1CCC2[C@@H](C([C@H](C3(O2)CC[C@H](C(O3)C[C@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@]([C@@H]([C@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
Compound: LSM-6198
SMILES: CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC%10=CC=CC=C7%10)(SS9)CO)C
Compound: 2-fluorohexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(C(=O)O)F
Compound: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-(1H-imidazol-5-ylmethylamino)-3-quinolinecarbonitrile
SMILES: C1=CC(=C(C=C1NC2=C(C=NC3=C(C=C(C=C32)NCC4=CN=CN4)Cl)C#N)Cl)F
Compound: Tetraneurin A
SMILES: CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)CC[C@@]12O
Compound: [5-[5-[5-(hydroxymethyl)-2-thiophenyl]-2-furanyl]-2-thiophenyl]methanol
SMILES: C1=C(SC(=C1)C2=CC=C(O2)C3=CC=C(S3)CO)CO
Compound: 4-amino-5-chloro-2-methoxybenzoic acid 3-(1-piperidinyl)propyl ester
SMILES: COC1=CC(=C(C=C1C(=O)OCCCN2CCCCC2)Cl)N
Compound: LSM-6206
SMILES: COC1=CC(=CC(=C1OCCN2CCOCC2)OC)C=CC(=O)N3CCCCC3=O
Compound: 4-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
SMILES: C[C@H](C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
Compound: 3-(1H-indazol-6-yl)-1-propan-2-yl-4-pyrazolo[3,4-d]pyrimidinamine
SMILES: CC(C)N1C2=C(C(=N1)C3=CC4=C(C=C3)C=NN4)C(=NC=N2)N
Compound: 2-[[3-(2-naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid
SMILES: CC(=CC(=O)NC1=CC=CC=C1C(=O)O)C2=CC3=CC=CC=C3C=C2
Compound: N-(2,5-dimethoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide
SMILES: COC1=CC=C(C=C1)N(C(=O)C2=CC=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)OC)OC
Compound: N-[(1R,2R)-1-hydroxy-3-(4-morpholinyl)-1-phenylpropan-2-yl]decanamide
SMILES: CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O
Compound: N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
SMILES: C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(C=CC=C3Cl)Cl
Compound: 1,1,1-trifluoro-2-heneicosa-6,9,12,15-tetraenone
SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F
Compound: tetraneurin E
SMILES: [H][C@@]12CC[C@H](CO)[C@]3(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@]1([H])OC(=O)C2=C
Compound: N-[(2R)-1-[[[[2-(2-ethylanilino)-2-oxoethyl]thio]-oxomethyl]hydrazo]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamic acid tert-butyl ester
SMILES: CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C
Compound: 3-(3,3-dimethylcyclobutyl)-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
SMILES: CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)C
Compound: LSM-6216
SMILES: C[C@@H]1C[C@@H](C[C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC
Compound: 5-[[5-bromo-2-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILES: C1=CC=C(C(=C1)COC2=C(C=C(C=C2)Br)C=C3C(=O)NC(=S)S3)Br
Compound: 9-methyl-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
SMILES: CC1=CC2=C(C=C1)S(=O)(=O)NC3=C2C=CC4=C3N=CC=C4
Compound: 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILES: C1CN2CCC1C(=O)C2(CO)CO
Compound: [(3-bromo-7-cyano-2-naphthalenyl)-difluoromethyl]phosphonic acid
SMILES: C1=CC2=CC(=C(C=C2C=C1C#N)C(F)(F)P(=O)(O)O)Br
Compound: (2S)-2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-5-[(1-oxo-2-phosphonoethyl)amino]pentanoic acid
SMILES: C(C[C@@H](C(=O)O)NC(=O)CNC(=O)CN)CNC(=O)CP(=O)(O)O
Compound: SCH-79797
SMILES: CC(C)C1=CC=C(CN2C=CC3=C2C=CC2=C3C(N)=NC(NC3CC3)=N2)C=C1
Compound: 5-[3-(dimethylamino)propylamino]-3,10-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILES: CN1C2=CC=CC=C2C(=C3C1=NC(=O)N(C3=O)C)NCCCN(C)C
Compound: 2-(1-aminoethenyl)-4-(3-phenylphenyl)thieno[2,3-c]pyridin-7-amine
SMILES: C=C(C1=CC2=C(S1)C(=NC=C2C3=CC=CC(=C3)C4=CC=CC=C4)N)N
Compound: 2-methylpropanethioic acid S-[2-[[[1-(2-ethylbutyl)cyclohexyl]-oxomethyl]amino]phenyl] ester
SMILES: CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C
Compound: MST-312
SMILES: OC1=CC=CC(C(=O)NC2=CC(NC(=O)C3=C(O)C(O)=CC=C3)=CC=C2)=C1O
Compound: (2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide
SMILES: CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CC2CCCC2)C(=O)NC3=NC=CS3
Compound: 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea
SMILES: CCC[C@@H](C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC
Compound: 4-[6-(1-adamantyl)-7-hydroxy-2-naphthalenyl]benzoic acid
SMILES: C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=C(C=CC5=C4)C6=CC=C(C=C6)C(=O)O)O
Compound: LSM-6235
SMILES: C[C@@H]1CCC[C@H](C=CC(=O)O[C@]23[C@@H](C=CC1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O
Compound: TW-37
SMILES: CC(C)C1=CC=CC=C1CC1=C(O)C(O)=C(O)C(=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=CC=C1C(C)(C)C
Compound: 3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(3,4-dihydro-2H-pyrrol-5-yl)benzamide
SMILES: CC(C)N1C2=C(C(=N1)C3=CC(=CC=C3)C(=O)NC4=NCCC4)C(=NC=N2)N
Compound: tetraphenylarsonium
SMILES: c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1
Compound: 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxymethyl]benzonitrile
SMILES: C1=CC(=CC=C1COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=NC=N4)N)N=C3NCC5=CC(=C(C=C5)Cl)Cl)O)O)C#N
Compound: (2R)-2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid ethyl ester
SMILES: CCOC(=O)[C@]1(CO1)CCCCCCOC2=CC=C(C=C2)Cl
Compound: 3-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methyl-7-indolyl]-N-[(4,5-dichloro-2-thiophenyl)sulfonyl]-2-propenamide
SMILES: CC1=CN(C2=C(C=C(C=C12)F)C=CC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=C(C=C(C=C4)Cl)Cl
Compound: 4-[[4-[(4-methoxy-2-pyridinyl)amino]-1-piperidinyl]-oxomethyl]benzonitrile
SMILES: COC1=CC(=NC=C1)NC2CCN(CC2)C(=O)C3=CC=C(C=C3)C#N
Compound: 3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzenesulfonamide
SMILES: COC1=C(C=C(C=C1)C2=CC=CC=C2)NS(=O)(=O)C3=CC(=CC(=C3O)Cl)Cl
Compound: 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-1-piperidinecarboxylic acid (4-nitrophenyl) ester
SMILES: C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]
Compound: 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
SMILES: C1=CC(=CC=C1OCCCCCCN=C(NC#N)NC2=CC=NC=C2)Cl
Compound: N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-octahydro-1H-4,7-epoxyisoindol-5-yl]ethanesulfonamide
SMILES: CCS(=O)(=O)N[C@@H]1C[C@@]2([C@@H]3[C@H]([C@]1(O2)C)C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C
Compound: (2S)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILES: COC[C@]1(C(=O)C2CCN1CC2)CO
Compound: (2S)-2-amino-3-(2-boronoethylthio)propanoic acid
SMILES: B(CCSC[C@H](C(=O)O)N)(O)O
Compound: N-cyclopropyl-5-thiophen-2-yl-3-isoxazolecarboxamide
SMILES: C1CC1NC(=O)C2=NOC(=C2)C3=CC=CS3
Compound: (2R)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid
SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O
Compound: (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(5-quinolinyl)-2-pyrrolidinecarboxamide
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC2=CC=CC3=C2C=CC=N3)NC
Compound: N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2-naphthalenecarboxamide
SMILES: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5C=C4
Compound: LSM-6257
SMILES: CCOC(=O)C=CN1N=C(N=N1)C2=CC(=CC=C2)Cl
Compound: 6-[(S)-amino-(4-chlorophenyl)-(3-methyl-4-imidazolyl)methyl]-4-(3-chlorophenyl)-1-methyl-2-quinolinone
SMILES: CN1C=NC=C1[C@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N
Compound: LSM-6260
SMILES: CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC
Compound: 8-(2-methylphenoxy)-2-(4-morpholinyl)-1H-quinolin-4-one
SMILES: CC1=CC=CC=C1OC2=CC=CC3=C2NC(=CC3=O)N4CCOCC4
Compound: sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-pyrrolo[2,3-d]pyrimidinyl]-2-hydroxycyclopentyl]methyl ester
SMILES: C1CC2=CC=CC=C2[C@H]1NC3=NC=NC4=C3C=CN4[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N
Compound: N-(3-pyridinyl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-piperidinecarboxamide
SMILES: C1CN(CCC1CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=CN=CC=C4
Compound: 2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide
SMILES: CC(C)C1=CN=C(S1)NC(=O)CC2=CC=CC=C2
Compound: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILES: C1CN([C@H]2CN(C(=O)[C@@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6
Compound: 3-(dimethylamino)-N-[3-[[(4-hydroxyphenyl)-oxomethyl]amino]-4-methylphenyl]benzamide
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)N(C)C)NC(=O)C3=CC=C(C=C3)O
Compound: LSM-6269
SMILES: C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=NNC(=O)CCCCCCC(=O)NO
Compound: (2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)NC2=CC=CC3=C2C=CC=N3)NC
Compound: LSM-6275
SMILES: CCCC=CCC=CC=CC=NN[NH2+][O-]
Compound: N-phenyl-4-(3-quinolinylmethyl)-1-piperidinecarboxamide
SMILES: C1CN(CCC1CC2=CC3=CC=CC=C3N=C2)C(=O)NC4=CC=CC=C4
Compound: (5S)-5-amino-6-hydroxy-2,6-dioxohexane-1-diazonium
SMILES: C(CC(=O)C[N+]#N)[C@@H](C(=O)O)N
Compound: 2-[3,5-dihydroxy-2-(1-oxooctyl)phenyl]acetic acid ethyl ester
SMILES: CCCCCCCC(=O)C1=C(C=C(C=C1CC(=O)OCC)O)O
Compound: 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
SMILES: CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=C(C=C1OC)OC)OC
Compound: (2S)-2-(1,3-dioxo-2-isoindolyl)-3-(1H-indol-3-yl)propanoic acid
SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O
Compound: 2-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-yl)-1-(4-phenylphenyl)ethanone
SMILES: C1CN2C3=CC=CC=C3N(C2=N1)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5
Compound: N-[2-(4-hydroxyanilino)-3-pyridinyl]-4-methoxybenzenesulfonamide
SMILES: COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O
Compound: (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]amino]-2-phenylacetic acid cyclopentyl ester
SMILES: CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC2CCCC2
Compound: 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-5-heptenoic acid
SMILES: CCCCC(C)(C)[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O
Compound: 3-bromo-2-oxopropanoic acid
SMILES: C(C(=O)C(=O)O)Br
Compound: 2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester
SMILES: CCOC1=C(C(=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC
Compound: 4-(4-octylphenyl)benzoic acid
SMILES: CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Compound: 4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
SMILES: CC1=CN=C(N=C1C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl
Compound: nitro blue tetrazolium dichloride
SMILES: [Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1
Compound: (2R,3R,4S,5R)-2-[6-(2-furanylmethylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=COC(=C1)CNC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
Compound: 2-(dichloromethyl)-4-(4-methylphenyl)-6-(methylthio)-1,3,5-triazine
SMILES: CC1=CC=C(C=C1)C2=NC(=NC(=N2)SC)C(Cl)Cl
Compound: 4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)thiazole
SMILES: CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)C
Compound: N-cyclopropyl-3-[3-[[cyclopropyl(oxo)methyl]amino]-1H-indazol-6-yl]benzamide
SMILES: C1CC1C(=O)NC2=NNC3=C2C=CC(=C3)C4=CC(=CC=C4)C(=O)NC5CC5
Compound: [4-amino-2-[2-methoxy-4-(4-methyl-1-piperazinyl)anilino]-5-thiazolyl]-(2,6-dichlorophenyl)methanone
SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=C(S3)C(=O)C4=C(C=CC=C4Cl)Cl)N)OC
Compound: LSM-6299
SMILES: CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CC(=CC=C4)NC(=O)C=CCN(C)C)C
Compound: 4-[[4-(dimethylamino)-1-oxobut-2-enyl]amino]-N-[3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide
SMILES: CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)C4=CN=CC=C4
Compound: (8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OC3C4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
Compound: 2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILES: C1CNC(=O)C2=C1NC(=C2)C3=CC=NC=C3
Compound: N5-(6-aminohexyl)-N7-(phenylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILES: CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCCCCCCN
Compound: tetrodotoxin
SMILES: OC[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1([C@H]2O)[C@@H]3O
Compound: dinaciclib
SMILES: CCC1=C2N=C(C=C(NCC3=C[N+]([O-])=CC=C3)N2N=C1)N1CCCC[C@H]1CCO
Compound: N-[(1-methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6-imidazo[1,2-b]pyridazinamine
SMILES: CN1CCC(CC1)CNC2=NN3C(=NC=C3C4=CC(=CC=C4)OC(F)(F)F)C=C2
Compound: LSM-6313
SMILES: CCCC=CC=CC(=O)O[C@H]1C(=CC(=O)OC)C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4CC(=CC(=O)OC)C[C@@H](O4)C=CC([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O
Compound: 8-oxo-7-[(6-sulfo-2-naphthalenyl)hydrazinylidene]-5-quinolinesulfonic acid
SMILES: C1=CC2=C(C(=O)C(=NNC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)C=C2S(=O)(=O)O)N=C1
Compound: 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
SMILES: C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=NC=C(C=C34)C5=CC=CC=C5)C(=O)O
Compound: 4-iodo-3-nitrobenzamide
SMILES: C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I
Compound: N-[4-[[[4-(4-methoxyphenyl)-4-oxanyl]methylamino]-oxomethyl]phenyl]-2-furancarboxamide
SMILES: COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4
Compound: LSM-6319
SMILES: CC(=CC[C@@H](C[C@]12C[C@H](C([C@](C1=O)(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C2=O)CC=C(C)C)(C)C)C=C(C)C)C(=C)C)C
Compound: Texasin
SMILES: COc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O
Compound: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
SMILES: CCOC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F
Compound: pracinostat
SMILES: CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO
Compound: 3-[4-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methyl-2-pyrrolyl]-N-hydroxy-2-propenamide
SMILES: CN1C=C(C=C1C=CC(=O)NO)C=CC(=O)C2=CC(=CC=C2)F
Compound: ricolinostat
SMILES: ONC(=O)CCCCCCNC(=O)C1=CN=C(N=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
Compound: UNC0638
SMILES: COC1=C(OCCCN2CCCC2)C=C2N=C(N=C(NC3CCN(CC3)C(C)C)C2=C1)C1CCCCC1
Compound: LSM-6326
SMILES: C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CC=CC=N4)NCCC(=O)[O-].[Na+]
Compound: sodium 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
SMILES: C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CN=CC=C4)NCCC(=O)[O-].[Na+]
Compound: 3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid ethyl ester
SMILES: CCOC(=O)CCNC1=NC(=NC(=C1)N2CCC3=CC=CC=C3CC2)C4=CC=CC=N4
Compound: methylstat
SMILES: COC(=O)\C=C\C(=O)N(O)CCCCNCC1=CC=C(COC(=O)NC2=CC=CC3=CC=CC=C23)C=C1
Compound: 2-methoxy-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzenesulfonamide
SMILES: CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3OC)NC1=O
Compound: Thalassemine
SMILES: CN(C)[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O
Compound: LSM-6333
SMILES: CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
Compound: molibresib
SMILES: CCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(C=CC(OC)=C2)N2C(C)=NN=C12
Compound: I-BET151
SMILES: COC1=C(C=C2N=CC3=C(N([C@H](C)C4=CC=CC=N4)C(=O)N3)C2=C1)C1=C(C)ON=C1C
Compound: 5-[2-(2-amino-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]-2,4-dimethylbenzenesulfonic acid
SMILES: CC1=CC(=C(C=C1NN=C2C=C(C(=O)C=C2N)C)S(=O)(=O)O)C
Compound: (5-bromo-3-pyridinyl)-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone
SMILES: C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=CN=C3)Br
Compound: [3-anilino-4-[oxo-[4-(1-pyrrolidinyl)-1-piperidinyl]methyl]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone
SMILES: C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5CCCC5)NC6=CC=CC=C6
Compound: 2-[[[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-oxomethyl]amino]acetic acid
SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O
Compound: 4-[7-acetyl-8-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1H-1,5-naphthyridin-2-ylidene]-2,6-dichloro-1-cyclohexa-2,5-dienone
SMILES: CC(=O)C1=CN=C2C=CC(=C3C=C(C(=O)C(=C3)Cl)Cl)NC2=C1NC4CCC(CC4)CN(C)C
Compound: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1-piperazinyl]-3-(propan-2-ylamino)-1-propanone
SMILES: C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O
Compound: thalicarpine
SMILES: [H][C@@]1(Cc2cc(OC)c(OC)cc2Oc2cc3C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)N(C)CCc2cc(OC)c(OC)cc12
Compound: LSM-6343
SMILES: CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=C(C=C(C=C4)N5CCN(CC5)C)OC
Compound: 5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-2-pyrimidinamine
SMILES: CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)C5=CNC6=CC=CC=C65)Cl)OC
Compound: omipalisib
SMILES: COC1=C(NS(=O)(=O)C2=CC=C(F)C=C2F)C=C(C=N1)C1=CC2=C(C=CN=C2C=C1)C1=CN=NC=C1
Compound: 3-chloro-N-[1-[[2-(dimethylamino)-1-oxoethyl]amino]-3-[4-[8-(1-hydroxyethyl)-2-imidazo[1,2-a]pyridinyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
SMILES: CC(C)OC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)C3=CN4C=CC=C(C4=N3)C(C)O)CNC(=O)CN(C)C)Cl
Compound: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILES: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
Compound: 4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone
SMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
Compound: LSM-6354
SMILES: CCC1=C[C@@H]2CN(C1)CC3=C([C@@H]([C@H]2C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6C(C=CC8)([C@H]([C@@](C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39
Compound: 2-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-yl-6-purinyl]amino]methyl]phenol
SMILES: CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3O)N=CN2C(C)C
Compound: 2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)-5-indolol
SMILES: CC(C)N1C2=C(C(=C3C=C4C=C(C=CC4=N3)O)N1)C(=NC=N2)N
Compound: Thalicoside A
SMILES: C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester
SMILES: CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
Compound: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol
SMILES: CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)O
Compound: 4-[4-[5-[4-[(cyclopropylamino)methyl]anilino]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienylidene]-3-hydroxy-1-cyclohexa-2,5-dienone
SMILES: C1CC1NCC2=CC=C(C=C2)NC3=C/C(=C/4\C=C/C(=C/5\C=CC(=O)C=C5O)/C=C4)/NN3
Compound: N-[4-methyl-1-[[4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester
SMILES: CC(C)C[C@@H](C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1
Compound: LSM-6365
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2CC3C(C(CC(O3)(CC(CC4C(O4)C=CC(=O)OC(CC=CC=CC=CC=C2)C)O)O)O)C(=O)O)O)N)O
Compound: 4-ethyl-2-methoxy-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline
SMILES: CCN1C2C(C(=NC2NC3=CC=CC=C31)OC)C4=CC=CC=C4
Compound: LSM-6370
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)OC16CCC(CO6)C
Compound: N-(1-phenylethyl)-2-(1-pyrrolidinyl)-4-quinazolinamine
SMILES: CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCCC4
Compound: 4-methylene-2-octyl-5-oxo-3-oxolanecarboxylic acid
SMILES: CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O
Compound: (4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2-oxolanone
SMILES: C(C([C@@H]1[C@@H](C(C(=O)O1)O)O)O)O
Compound: Thalicsessine
SMILES: C[C@@]12CCC[C@]34C(C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N(CCO)C2=O
Compound: acetic acid [2-[(3R,5R,10S,13S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
SMILES: CC(=O)OCC(=O)[C@]1(CCC2[C@@]1(CC(=O)C3C2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)O
Compound: LSM-6375
SMILES: CCN1C[C@@]2(CC[C@@H](C34[C@@H]1C(CC23)[C@]56C4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C
Compound: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILES: C1[C@H]([C@@H](C([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N
Compound: 6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one
SMILES: CN1CCC2=CC3=C(C=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
Compound: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
Compound: 4-hydroxy-4-methyloxan-2-one
SMILES: CC1(O)CCOC(=O)C1
Compound: (2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol
SMILES: CNC1[C@H](O[C@H]2CC([C@H](OC2C1O)OC3[C@@H](C([C@@H](CC3N)N)O)O)N)O[C@@H]4C([C@H]([C@@H](C(O4)CO)N)O)O
Compound: carbamic acid [21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester
SMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC
Compound: 2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
SMILES: C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
Compound: LSM-6384
SMILES: CC12CCC3C(C1CC[C@]2(C#C)O)CCC4=CC5=C(CC34C)C=NO5
Compound: Thalidasine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5c6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc(OC)c5OC)c34
Compound: 2-[(2-acetamido-3-carboxy-1-oxopropyl)amino]pentanedioic acid
SMILES: CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
Compound: [(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate
SMILES: C1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
Compound: LSM-6387
SMILES: C1CN2CC3=CC4=C(C=C3C5C2C1=C[C@@H]([C@H]5O)O)OCO4
Compound: 6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILES: CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
Compound: LSM-6390
SMILES: CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C
Compound: 4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: CC(CCC(=O)O)[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
Compound: 2-[2-(aminomethyl)cyclohexyl]acetic acid
SMILES: C1CCC(C(C1)CC(=O)O)CN
Compound: [methyl-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]amino]-oxidoazanium
SMILES: CN(C(=O)NC1C(C(C(OC1O)CO)O)O)[NH2+][O-]
Compound: (2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[benzofuran-2,4'-cyclohexane]-1',3-dione
SMILES: C[C@@H]1CC(=O)CC([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
Compound: 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide
SMILES: COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
Compound: 17-[(4-ethoxycarbonyloxy-3,5-dimethoxyphenyl)-oxomethoxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
SMILES: CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC
Compound: 3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
Compound: LSM-6400
SMILES: CC[C@H]1[C@H]2CC3[C@H]4[C@@]5(C[C@@H](C2C5O)N3[C@@H]1O)C6=CC=CC=C6N4C
Compound: LSM-6401
SMILES: CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C
Compound: LSM-6402
SMILES: C[C@H]1C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)[C@@H]3CO3
Compound: LSM-6403
SMILES: C1CCN(CC1)CCC(C2C[C@@H]3C[C@H]2C=C3)(C4=CC=CC=C4)O
Compound: 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
Compound: N-[2-chloro-1-[3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide
SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
Compound: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[[(2R,3S,4R,5R)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy]oxane-3,4-diol
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N
Compound: cobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanidecobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanidecobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen
SMILES: CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
Compound: Thalmine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c(O)c(OC)cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc56)cc34
Compound: 1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-iodopyrimidine-2,4-dione
SMILES: C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=O)NC2=O)I
Compound: LSM-6410
SMILES: CC(C(=O)N[C@H]1[C@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3
Compound: 2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
SMILES: CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC
Compound: LSM-6414
SMILES: C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O
Compound: acetic acid [(3S,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6-[[(3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-2-oxanyl]oxy]-8-[[(2R,4S,5S,6S)-5-acetyloxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] ester
SMILES: C[C@@H]1C[C@@H]([C@H](C(O1)O[C@H]2[C@H](C[C@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C
Compound: LSM-6417
SMILES: CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C
Compound: LSM-6418
SMILES: C[C@H]1[C@@H]2CN3CCC4=C(C3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Compound: LSM-6419
SMILES: CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]4[C@@H]3CC=CC(=O)NCCC[C@H]5C(=O)C(C(=O)CC4)C(=O)N5)C
Compound: N-[(2,4-dimethoxyphenyl)-(8-hydroxy-7-quinolinyl)methyl]benzamide
SMILES: COC1=CC(=C(C=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC(=O)C4=CC=CC=C4)OC
Compound: 6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one
SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Compound: Thalsimine
SMILES: COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6c(CCN=C6Cc6ccc(Oc1c2)cc6)cc5OC)c34
Compound: 2,2-dichloro-N-[(2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILES: CS(=O)(=O)C1=CC=C(C=C1)C([C@H](CF)NC(=O)C(Cl)Cl)O
Compound: 2-[[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]propanoic acid
SMILES: CC(C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
Compound: 3-(methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester
SMILES: CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=CC(=CC=C3)NS(=O)(=O)C
Compound: 1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide
SMILES: C1=NC(=NN1[C@H]2C([C@H]([C@H](O2)CO)O)O)C(=O)N
Compound: 1-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES: CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Compound: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid
SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Compound: 2-[[(4R)-1-oxo-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]acetic acid
SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C
Compound: LSM-6432
SMILES: CC1=C(C(=O)O[C@@H](C1)C(C)[C@H]2CCC3[C@]2(CCC4[C@@H]3C[C@@H]5[C@@]6([C@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO
Compound: 7-[3-(4-fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid
SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
Compound: thapsigargin
SMILES: [H][C@@]1(OC(=O)C(\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC
Compound: 1-[4-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(1-imidazolylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone
SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
Compound: 7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILES: COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC
Compound: LSM-6436
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC
Compound: LSM-6437
SMILES: CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
Compound: LSM-6439
SMILES: CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3C(C(C(C(O3)C)O)N)O
Compound: 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one
SMILES: C1C(C(OC1N2C=NC(=NC2=O)N)CO)O
Compound: 4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: CC(CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
Compound: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
Compound: 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]benzamide
SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2[C@@H]([C@@H](C(O[C@H]2O)CO)O)O)I)N(C)C(=O)C)I
Compound: 1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
SMILES: CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
Compound: Theasaponin
SMILES: C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
Compound: 2-hydroxy-2,2-diphenylacetic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester
SMILES: C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
Compound: N-(3,5-dichloro-2-pyridinyl)-2-[(4-methyl-2-quinolinyl)thio]propanamide
SMILES: CC1=CC(=NC2=CC=CC=C12)SC(C)C(=O)NC3=C(C=C(C=N3)Cl)Cl
Compound: [(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol
SMILES: COC1=CC2=C(C=CN=C2C=C1)C([C@H]3CC4CCN3C[C@@H]4C=C)O
Compound: N-[(5-chloro-8-hydroxy-7-quinolinyl)-(3,4-dimethoxyphenyl)methyl]-4-methoxybenzamide
SMILES: COC1=CC=C(C=C1)C(=O)NC(C2=CC(=C(C=C2)OC)OC)C3=CC(=C4C=CC=NC4=C3O)Cl
Compound: LSM-6454
SMILES: C[C@H]1[C@H]2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C
Compound: LSM-6455
SMILES: CC(C)C[C@H]1C(=O)N2CCCC2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Compound: 7-(5-oct-2-enylidene-4-oxo-1-cyclopent-2-enyl)-5-heptenoic acid
SMILES: CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O
Compound: 1-[(5R,6S,6aR)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILES: CC1(O[C@@H]2[C@H]([C@H](OC2O1)C(CO)O)OCCCN(C)C)C
Compound: 2-hydroxy-2,2-diphenylacetic acid (1-ethyl-1-methyl-3-piperidin-1-iumyl) ester
SMILES: CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
Compound: 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylic acid [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-3-pyrrolyl]-1-oxopropan-2-yl] ester
SMILES: CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C(=O)C(C)OC(=O)C3=NNC(=O)CC3
Compound: theasinensin A
SMILES: OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1
Compound: (2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3C([C@H]([C@H](O3)CO)O)O
Compound: (3S,5S,10S,13R,14S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde
SMILES: C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
Compound: 2,2-dimethylbutanoic acid [(7S,8S)-8-[2-[(2R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1[C@H]([C@H](C=C2)C)CC[C@@H]3CC(CC(=O)O3)O)C
Compound: LSM-6464
SMILES: C1[C@@H]2CNCC1C3=CC=CC(=O)N3C2
Compound: (1S,15R,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
SMILES: COC(=O)[C@H]1[C@H]2C[C@H]3C4=C(CCN3C[C@@H]2CCC1O)C5=CC=CC=C5N4
Compound: 6-amino-2-[[2-[(2-amino-1-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]hexanoic acid
SMILES: C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)CN
Compound: (2S,3R,4R,5S)-4-amino-2-[(3R,4R,6R)-4,6-diamino-3-[[(2S,3R,5S)-3-amino-6-(aminomethyl)-5-hydroxy-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
SMILES: C1[C@H]([C@H](C(C([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H](C(O2)CO)O)N)O)O)O[C@H]3[C@@H](C[C@@H](C(O3)CN)O)N)N
Compound: (6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
Compound: 1-(4-chlorophenyl)-1-cyclohexyl-3-(4-morpholinyl)-1-propanol
SMILES: C1CCC(CC1)C(CCN2CCOCC2)(C3=CC=C(C=C3)Cl)O
Compound: LSM-6471
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]16CCC(CN6)C
Compound: thebaine
SMILES: COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
Compound: 2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)propanoic acid
SMILES: C1=CN(C=C(C1=O)O)CC(C(=O)O)N
Compound: 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Compound: LSM-6477
SMILES: C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)C(=O)OC)OC)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C)OC3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
Compound: 1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILES: C1[C@@H]([C@H](OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O
Compound: (6R)-7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: C1C(=C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl
Compound: LSM-6482
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOCOCCOC)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Compound: LSM-6483
SMILES: CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
Compound: (2S)-2-methylbutanoic acid [(7S,8S,8aR)-8-[2-[(2R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
SMILES: CC[C@H](C)C(=O)OC1CC(C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC(CC(=O)O3)O)C
Compound: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,5-dimethyl-1-pyrazolyl)acetamide
SMILES: CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)CN4C(=CC(=N4)C)C)C
Compound: ethanethioic acid S-(10,13-dimethyl-3,5'-dioxo-7-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]yl) ester
SMILES: CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
Compound: (2,6-dihydroxyphenyl)acetic acid
SMILES: OC(=O)Cc1c(O)cccc1O
Compound: Thenylchlor
SMILES: COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C
Compound: 3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
SMILES: CC=C(C)C=C1CN=C2C(C1=O)(CCN2C3=CC=CC=C3)O
Compound: (2S,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-[1-(methylamino)ethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILES: CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC
Compound: 11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Compound: (7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O
Compound: 1-cyano-2-methyl-3-[2-[(5-methyl-4H-imidazol-4-yl)methylthio]ethyl]guanidine
SMILES: CC1=NC=NC1CSCCNC(=NC)NC#N
Compound: (18S,19R,21S,35S)-3-[[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14,16-hexaene-38-carboxylic acid
SMILES: C[C@H]1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H](C([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
Compound: (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(4-quinolinyl)methanol
SMILES: C=C[C@@H]1CN2CCC1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
Compound: propanoic acid [(4R,5S,6S,7R,9R,10R,16R)-6-[[4-(dimethylamino)-3-hydroxy-5-[[4-hydroxy-4,6-dimethyl-5-(1-oxopropoxy)-2-oxanyl]oxy]-6-methyl-2-oxanyl]oxy]-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] ester
SMILES: CCC(=O)O[C@@H]1CC(=O)O[C@@H](CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C
Compound: (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxyoxolane-2,3-dione
SMILES: C([C@@H]([C@@H]1C(C(=O)C(=O)O1)O)O)O
Compound: 4-chloro-N-(2,6-dimethyl-1-piperidinyl)-3-sulfamoylbenzamide
SMILES: CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C
Compound: 2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-6-thione
SMILES: C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=S)N
Compound: 3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILES: CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
Compound: (1S)-3-[2-[(3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
SMILES: C[C@H](C=C[C@H](C)C(C)C)C1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
Compound: 2-(3,5-dimethyl-1-pyrazolyl)-1-[3-[oxo-(3-propan-2-yloxyphenyl)methyl]-1-piperidinyl]ethanone
SMILES: CC1=CC(=NN1CC(=O)N2CCCC(C2)C(=O)C3=CC(=CC=C3)OC(C)C)C
Compound: (2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2-oxanyl]-3-methyl-2-oxolanyl]-2-oxolanyl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
SMILES: CC[C@]1(CCC(O1)[C@@]2(CCC3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)C4[C@H](C[C@@H](O4)C5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C
Compound: 2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester
SMILES: CCN(CC)CCNC(C1=CC=CC=C1)C(=O)OCCC(C)C
Compound: 6-(methylamino)hexane-1,2,3,4,5-pentol
SMILES: CNCC(C(C(C(CO)O)O)O)O
Compound: 7-chloro-4-[(2-fluorophenyl)-oxomethyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(N1C(=O)C3=CC=CC=C3F)C4=CC=CC=C4
Compound: 5-bromo-3-pyridinecarboxylic acid (10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl)methyl ester
SMILES: CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br
Compound: theogallin
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O
Compound: (1S,2R,5R,6R,7R,8R,11S,12R,17S)-5-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-11-ethyl-4,12-dihydroxy-7-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10,14-dioxa-16-azabicyclo[11.3.1]heptadecan-9-one
SMILES: CC[C@H]1[C@@](C2[C@H]([C@H]([C@@H](CC([C@@H]([C@@H]([C@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O
Compound: 2-[3-[(6-amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol
SMILES: CC1=C(SC=[N+]1CC2=CC(=NC(=N2)C)N)CCO
Compound: 1-[(5-nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione
SMILES: C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]
Compound: 5-nitro-2-furancarboxylic acid (5-phenyl-1,3,4-oxadiazol-2-yl)methyl ester
SMILES: C1=CC=C(C=C1)C2=NN=C(O2)COC(=O)C3=CC=C(O3)[N+](=O)[O-]
Compound: (6R,7S)-7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
Compound: (3R,4R)-4-hydroxy-1,1-dimethyl-3-pyrrolidin-1-iumcarboxylic acid
SMILES: C[N+]1(C[C@H]([C@H](C1)O)C(=O)O)C
Compound: 4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N