MonarchInit/C3PO huggingface dataset:
Compound: 1-(4-chlorophenyl)-2-[5-(1-pyrrolidinyl)-2-tetrazolyl]ethanone oxime
SMILES: C1CCN(C1)C2=NN(N=N2)CC(=NO)C3=CC=C(C=C3)Cl
Compound: 4-amino-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thio]-5-pyrimidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1=CN=C(N=C1N)SCC(=O)N2CCC3=CC=CC=C32
Compound: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide
SMILES: C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N)O
Compound: N-[(2-ethoxyphenyl)methyl]-2-(4-morpholinyl)ethanamine
SMILES: CCOC1=CC=CC=C1CNCCN2CCOCC2
Compound: 3-[[(5-bromo-3-pyridinyl)-oxomethyl]amino]propanoic acid
SMILES: C1=C(C=NC=C1Br)C(=O)NCCC(=O)O
Compound: 4-[[(5-chloro-2-methoxyanilino)-sulfanylidenemethyl]amino]-1-ethyl-3-pyrazolecarboxamide
SMILES: CCN1C=C(C(=N1)C(=O)N)NC(=S)NC2=C(C=CC(=C2)Cl)OC
Compound: 1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]ethanone
SMILES: CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)C4=CC=C(C=C4)Cl
Compound: 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
SMILES: C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC
Compound: 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C
Compound: 2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetic acid
SMILES: CC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC(=O)O
Compound: 2-[3-[3-(2-hydroxyethyl)-2-phenylimino-4-thiazolyl]phenyl]isoindole-1,3-dione
SMILES: C1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)CCO
Compound: 3-[(4-chloroanilino)methylidene]-2-(2-hydroxyethylimino)-9-methyl-4-pyrido[1,2-a]pyrimidinone
SMILES: CC1=CC=CN2C1=NC(=NCCO)C(=CNC3=CC=C(C=C3)Cl)C2=O
Compound: 2-[4-(cyclohexylsulfamoyl)-2-methylphenoxy]acetic acid
SMILES: CC1=C(C=CC(=C1)S(=O)(=O)NC2CCCCC2)OCC(=O)O
Compound: 4-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILES: CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4
Compound: (+)-taxifolin 3-O-acetate
SMILES: CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1
Compound: (4-tert-butylphenyl)-[4-[4-nitro-3-(3-pyridinylmethylamino)phenyl]-1-piperazinyl]methanone
SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NCC4=CN=CC=C4
Compound: N-(2-fluorophenyl)-2-[[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-yl]oxy]acetamide
SMILES: COC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=CC=CC=C4F)C(F)(F)F
Compound: 1-(4,4-dimethyl-1-piperazin-4-iumyl)ethanone
SMILES: CC(=O)N1CC[N+](CC1)(C)C
Compound: 2-[3-[2-furanyl(oxo)methyl]-1-indolyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILES: C1=CC=C2C(=C1)C(=CN2CC(=O)NC3=CC=CC=C3C(F)(F)F)C(=O)C4=CC=CO4
Compound: 4-amino-N-[3-(3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]benzamide
SMILES: C1=CC=C2C(=C1)NC(=C3C=C(C=CC3=O)NC(=O)C4=CC=C(C=C4)N)O2
Compound: 2-chloro-N-[(1R)-1-phenylethyl]-4-quinazolinamine
SMILES: C[C@H](C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)Cl
Compound: N-[4-[(2R,4R,6S)-4-[[(4,5-diphenyl-2-oxazolyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
SMILES: C1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6
Compound: 7-[[(1R,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1-benzopyran-2-one
SMILES: C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O
Compound: 3-(diethylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILES: CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)NC2=NN=CS2
Compound: 2-[(4R,5S,6S,7R,9R,10R,16S)-6-[[(2S,3R,4R,5S,6R)-5-[[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-10-[[(2R,5S,6R)-5-(dimethylamino)-6-methyl-2-oxanyl]oxy]-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILES: C[C@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C
Compound: Taxine A
SMILES: CN(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](O)C2=O)C1(C)C)c1ccccc1
Compound: 5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(4-methylsulfonylphenyl)methoxy]-2-thiophenecarboxamide
SMILES: COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=C(C=C4)S(=O)(=O)C)OC
Compound: 4-[(4-methylphenyl)thio]-3-nitro-1-benzopyran-2-one
SMILES: CC1=CC=C(C=C1)SC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]
Compound: 4-(4-chloroanilino)-1-methyl-3-nitro-2-quinolinone
SMILES: CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NC3=CC=C(C=C3)Cl
Compound: (1R,3S)-2-(2-chloro-1-oxoethyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid methyl ester
SMILES: COC(=O)[C@@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24
Compound: N-methyl-N-(phenylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3-piperidinecarboxamide
SMILES: CN(CC1=CC=CC=C1)C(=O)C2CCCN(C2)CC3=CC=CC=C3C(F)(F)F
Compound: N-[(4-chlorophenyl)methyl]-2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILES: C1CC(=O)O[C@@H](CNC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3
Compound: N-methyl-N-[4-[(2-oxo-1-naphthalenylidene)methylamino]phenyl]acetamide
SMILES: CC(=O)N(C)C1=CC=C(C=C1)NC=C2C(=O)C=CC3=CC=CC=C32
Compound: N-(1-propyl-2-benzimidazolyl)-3-(1-pyrrolidinylsulfonyl)benzamide
SMILES: CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCC4
Compound: 2-methoxy-4-[[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-1-cyclohexa-2,5-dienone
SMILES: COC1=CC(=CNN2C(=NNC2=S)C3=CC=CC=C3)C=CC1=O
Compound: 2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone
SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)N)O
Compound: 2-(4-hydroxyanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone
SMILES: COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O)O
Compound: 5-bromo-N-(2-phenylphenyl)-2-furancarboxamide
SMILES: C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C3=CC=C(O3)Br
Compound: 2-[4-[3-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]-1-oxoprop-2-enyl]phenoxy]acetic acid
SMILES: COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=CC(=O)C3=CC=C(C=C3)OCC(=O)O
Compound: N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide
SMILES: CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)Cl)O
Compound: 5-[(4-hydroxyphenyl)methylidene]-2-[(phenylmethyl)amino]-4-thiazolone
SMILES: C1=CC=C(C=C1)CNC2=NC(=O)C(=CC3=CC=C(C=C3)O)S2
Compound: N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenecarboxamide
SMILES: C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CS4
Compound: tubastatin A
SMILES: CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO
Compound: givinostat
SMILES: CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2
Compound: N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide
SMILES: CC1=CC=C(C=C1)NC(=O)CCCCCC(=O)NC2=CC=CC=C2N
Compound: 4-N-hydroxy-1-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
SMILES: C1=CC(=CC=C1C(=O)NCCC2=CC=NC=C2)C(=O)NO
Compound: Taxodione
SMILES: CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
Compound: (3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILES: CC[C@@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
Compound: N-hydroxy-1-[(4-methoxyphenyl)methyl]-6-indolecarboxamide
SMILES: COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C(=O)NO
Compound: 5-(3-cyclohexyl-1-pyrrolidinyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazine
SMILES: C1CCC(CC1)C2CCN(C2)C3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5
Compound: 2,4-bis(1-pyrrolidinyl)quinazoline
SMILES: C1CCN(C1)C2=NC(=NC3=CC=CC=C32)N4CCCC4
Compound: 2-(1-pyrrolidinyl)-1H-quinazolin-4-one
SMILES: C1CCN(C1)C2=NC(=O)C3=CC=CC=C3N2
Compound: N2,N2-dipropylquinazoline-2,4-diamine
SMILES: CCCN(CCC)C1=NC2=CC=CC=C2C(=N1)N
Compound: 1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea
SMILES: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC(=C(C=C5)OC)C)[C@@H](C)CO
Compound: LSM-4818
SMILES: CN(C)CCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCC=CC2=O)OC
Compound: LSM-4819
SMILES: COC1=CC=C(C=C1)C#CC2=CCCN(C2=O)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC
Compound: Taxodone
SMILES: CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
Compound: LSM-4820
SMILES: COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=C(C2=O)C#CC3=CC=CC=C3F
Compound: LSM-4821
SMILES: CN(CCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCC=CC2=O)OC)CCOC3=C(C=C(C=C3OC)C=CC(=O)N4CCC=CC4=O)OC
Compound: 4-(3,5-dichloroanilino)-3-nitro-1-benzopyran-2-one
SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])NC3=CC(=CC(=C3)Cl)Cl
Compound: 2-furancarboxylic acid [3-[[[4-anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] ester
SMILES: C1COCCN1C2=NC(=NC(=N2)NN=CC3=CC(=CC=C3)OC(=O)C4=CC=CO4)NC5=CC=CC=C5
Compound: 2-[[1-acetyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-2-imidazolyl]thio]acetic acid ethyl ester
SMILES: CCOC(=O)CSC1=NC(=CC2=CC=C(C=C2)N3C=NC=N3)C(=O)N1C(=O)C
Compound: 4-(4-morpholinyl)-3-nitrobenzoic acid 2-[3-(cyanomethyl)-4-methyl-5-thiazol-3-iumyl]ethyl ester
SMILES: CC1=C(SC=[N+]1CC#N)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]
Compound: 2,5-dimethyl-1-(phenylmethyl)pyrrole-3,4-dicarboxaldehyde
SMILES: CC1=C(C(=C(N1CC2=CC=CC=C2)C)C=O)C=O
Compound: 2-[(2,4-dichlorophenyl)methylthio]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILES: C1=CC(=C(C=C1Cl)Cl)CSC2=NN=C(O2)C3=CC=NC=C3
Compound: N-(3-fluorophenyl)-2-(pyridin-4-yl)quinazolin-4-amine
SMILES: C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NC4=CC(=CC=C4)F
Compound: 2-bromo-4-[[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-6-methoxy-1-cyclohexa-2,5-dienone
SMILES: COC1=CC(=CNN2C(=NNC2=S)C3CCCCC3)C=C(C1=O)Br
Compound: tazobactam
SMILES: C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Compound: [4-(2-pyridinyl)-1-piperazinyl]-(3,4,5-trimethoxyphenyl)methanone
SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=CC=N3
Compound: LSM-4833
SMILES: CC1CC(N2C3=C1C=CC=C3C4(C2=O)NC5=CC=CC=C5S4)(C)C
Compound: 3-(diethylamino)-1-(4-fluorophenyl)-2-phenyl-1-propanone
SMILES: CCN(CC)CC(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)F
Compound: 1-(4-fluorophenyl)-3-(4-methyl-1-piperazinyl)-2-phenyl-1-propanone
SMILES: CN1CCN(CC1)CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
Compound: 1-(4-bromophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone
SMILES: C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Br
Compound: 2-chloro-N-(2,6-dimethylphenyl)-3-oxo-3-phenylpropanamide
SMILES: CC1=C(C(=CC=C1)C)NC(=O)C(C(=O)C2=CC=CC=C2)Cl
Compound: 1-(4-fluorophenyl)-2-phenyl-3-(1-pyrrolidinyl)-1-propanone
SMILES: C1CCN(C1)CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
Compound: 1-(4-fluorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone
SMILES: C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
Compound: 2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-morpholinyl)-3-heptanol
SMILES: CCCCC(C1=CC=C(C=C1)F)(C(CN2CCOCC2)C3=CC=C(C=C3)Cl)O
Compound: 1-(4-fluorophenyl)-2-phenyl-3-(1-piperidinyl)-1-propanone
SMILES: C1CCN(CC1)CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
Compound: tebufenpyrad
SMILES: CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl
Compound: 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetic acid (phenylmethyl) ester
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)S(=O)CC(=O)OCC2=CC=CC=C2)[N+](=O)[O-]
Compound: LSM-4844
SMILES: CCC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5
Compound: 4-(6-bromo-1,3-benzodioxol-5-yl)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILES: CC1=CC(=C2C3C=CCC3C(NC2=C1)C4=CC5=C(C=C4Br)OCO5)C
Compound: 4-[3-(2-furanylmethyl)-4-oxo-2-thiazolidinyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILES: CC(C)OCCCNC(=O)C1=CC=C(C=C1)C2N(C(=O)CS2)CC3=CC=CO3
Compound: 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester
SMILES: CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)C
Compound: 2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-1-piperazinyl]-N-(4-ethoxyphenyl)acetamide
SMILES: CCOC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC
Compound: 1-[1-naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
SMILES: COC(=O)C1=CN(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43
Compound: 3-amino-4-(4-chlorophenyl)-6-cyclopropyl-2-thieno[2,3-b]pyridinecarbonitrile
SMILES: C1CC1C2=NC3=C(C(=C2)C4=CC=C(C=C4)Cl)C(=C(S3)C#N)N
Compound: 1-(2-methylphenyl)-3-[[1-[4-(4-morpholinylsulfonyl)phenyl]-4-piperidinyl]methyl]urea
SMILES: CC1=CC=CC=C1NC(=O)NCC2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4
Compound: 4-[[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F
Compound: Technetium tc 99m sestamibi
SMILES: [Tc](/C=N\CC(C)(C)OC)(/C=N\CC(C)(C)OC)(/C=N\CC(C)(C)OC)(/C=N\CC(C)(C)OC)(/C=N\CC(C)(C)OC)/C=N\CC(C)(C)OC
Compound: (5R)-3-(4-dibenzothiophenyl)-5-(3,4-dimethoxyphenyl)-1-cyclohex-2-enone
SMILES: COC1=C(C=C(C=C1)[C@@H]2CC(=CC(=O)C2)C3=CC=CC4=C3SC5=CC=CC=C45)OC
Compound: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]-1-(4-phenyl-1-piperazinyl)ethanone
SMILES: CCN1C(=NN=C1SCC(=O)N2CCN(CC2)C3=CC=CC=C3)COC4=C(C=CC=C4C)C
Compound: N-[3-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]phenyl]carbamic acid ethyl ester
SMILES: CCOC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC(=CC(=C2)OC)OC
Compound: N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILES: COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F
Compound: N-tert-butyl-1-[[5-[2-(2-ethoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
SMILES: CCOC1=CC=CC=C1C=CC2=C(C(=NO2)C)S(=O)(=O)N3CCC(CC3)C(=O)NC(C)(C)C
Compound: 2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILES: CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C=CC(=C4)N5C=NN=C5)Cl
Compound: 1-(3,4-dimethylphenyl)-4-(4-methyl-1-piperidinyl)phthalazine
SMILES: CC1CCN(CC1)C2=NN=C(C3=CC=CC=C32)C4=CC(=C(C=C4)C)C
Compound: N-(3-chlorophenyl)-4-[4-(3-methoxyphenyl)-2-thiazolyl]-1-piperazinecarbothioamide
SMILES: COC1=CC=CC(=C1)C2=CSC(=N2)N3CCN(CC3)C(=S)NC4=CC(=CC=C4)Cl
Compound: 5'-nitro-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]one
SMILES: C1=CC=C2C(=C1)NNC3(O2)C4=C(C=CC(=C4)[N+](=O)[O-])NC3=O
Compound: 1'-(phenylmethyl)-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-indole]one
SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C4(C2=O)NNC5=CC=CC=C5O4
Compound: Tecomine
SMILES: C[C@H]1[C@@H]2CN(C)C[C@H](C)C2=CC1=O
Compound: 1'-ethyl-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-indole]one
SMILES: CCN1C2=CC=CC=C2C3(C1=O)NNC4=CC=CC=C4O3
Compound: LSM-4864
SMILES: CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=C(C=C6)OC)OCO3
Compound: N4-(3-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
SMILES: CNC1=NC(=C(C(=N1)NC2=CC(=CC=C2)F)[N+](=O)[O-])N
Compound: N2,N4-bis(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILES: C1=CC(=CC(=C1)F)NC2=NC(=NC(=C2[N+](=O)[O-])N)NC3=CC(=CC=C3)F
Compound: 2-[4-oxo-5-[[1-phenyl-3-[4-(1-piperidinylsulfonyl)phenyl]-4-pyrazolyl]methylidene]-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
SMILES: C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NN(C=C3C=C4C(=O)N(C(=S)S4)CCS(=O)(=O)O)C5=CC=CC=C5
Compound: 3-(3-oxo-1,2-benzothiazol-2-yl)-N-(phenylmethyl)benzamide
SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)N3C(=O)C4=CC=CC=C4S3
Compound: N-[4-(4-methylphenyl)-2-thiazolyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide
SMILES: CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CSC3=NN=C4N3C5=CC=CC=C5C(=C4)C
Compound: N4-(4-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
SMILES: CNC1=NC(=C(C(=N1)NC2=CC=C(C=C2)F)[N+](=O)[O-])N
Compound: N4-(4-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
SMILES: CNC1=NC(=C(C(=N1)NC2=CC=C(C=C2)Cl)[N+](=O)[O-])N
Compound: N,N-dimethyl-3-[oxo-(4-phenyl-1-piperazinyl)methyl]-4-(1-pyrrolidinyl)benzenesulfonamide
SMILES: CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)N3CCN(CC3)C4=CC=CC=C4
Compound: Tecostanine
SMILES: CC1CCC2C1CN(C)CC2CO
Compound: LSM-4873
SMILES: CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=CC=C6)OCCO3
Compound: 3-bromo-7-[[5-(2-nitrophenyl)-2-furanyl]methylidene]-8-thiazolo[4,5]imidazo[1,2-b]pyridinone
SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)C=C3C(=O)N4C5=NC=C(C=C5N=C4S3)Br)[N+](=O)[O-]
Compound: N-(3-bromo-2-nitrophenyl)-4-chloro-5-dithiazolimine
SMILES: C1=CC(=C(C(=C1)Br)[N+](=O)[O-])N=C2C(=NSS2)Cl
Compound: LSM-4876
SMILES: CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=C(C=C6)OC)OCCO3
Compound: 4-[5-[(1-oxo-2-thiazolo[3,2-a]benzimidazolylidene)methyl]-2-furanyl]benzoic acid
SMILES: C1=CC=C2C(=C1)N=C3N2C(=O)C(=CC4=CC=C(O4)C5=CC=C(C=C5)C(=O)O)S3
Compound: N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
SMILES: CNC1=NC(=C(C(=N1)NC2=CC(=CC=C2)Cl)[N+](=O)[O-])N
Compound: N-(2-hydroxyethyl)-3-(2,3,4-trichlorophenyl)-1H-pyrazole-5-carboxamide
SMILES: C1=CC(=C(C(=C1C2=NNC(=C2)C(=O)NCCO)Cl)Cl)Cl
Compound: N2-methyl-5-nitro-N4-phenylpyrimidine-2,4,6-triamine
SMILES: CNC1=NC(=C(C(=N1)NC2=CC=CC=C2)[N+](=O)[O-])N
Compound: 3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]-oxomethyl]-N,N-dimethylbenzenesulfonamide
SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C)C
Compound: 2-(2,5-dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one
SMILES: CC1=CC(=C(C=C1)C)N2C(=O)C3=C(S2)C=C(C=C3)F
Compound: tectochrysin
SMILES: COc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Compound: 3-bromo-7-[[5-(3,5-dichlorophenyl)-2-furanyl]methylidene]-8-thiazolo[4,5]imidazo[1,2-b]pyridinone
SMILES: C1=C(OC(=C1)C2=CC(=CC(=C2)Cl)Cl)C=C3C(=O)N4C5=NC=C(C=C5N=C4S3)Br
Compound: (2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-N-[(2S)-1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide
SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NC1=CC=CC2=CC=CC=C21)N
Compound: 3-bromo-7-[(2-chlorophenyl)methylidene]-8-thiazolo[4,5]imidazo[1,2-b]pyridinone
SMILES: C1=CC=C(C(=C1)C=C2C(=O)N3C4=NC=C(C=C4N=C3S2)Br)Cl
Compound: LSM-4886
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@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC
Compound: 2-[5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=CC=C4Cl)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O
Compound: 9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O
Compound: 4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N
Compound: parbendazole
SMILES: CCCCC1=CC2=C(NC(NC(=O)OC)=N2)C=C1
Compound: N-[6-(propan-2-ylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester
SMILES: CC(C)SC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
Compound: 6-(4-morpholinyl)naphthalene-2,3-dicarbonitrile
SMILES: C1COCCN1C2=CC3=C(C=C2)C=C(C(=C3)C#N)C#N
Compound: 2-methylanthraquinone
SMILES: Cc1ccc2C(=O)c3ccccc3C(=O)c2c1
Compound: 4-(3-pyridinyloxy)benzene-1,2-dicarbonitrile
SMILES: C1=CC(=CN=C1)OC2=CC(=C(C=C2)C#N)C#N
Compound: 6-tert-butylnaphthalene-2,3-dicarbonitrile
SMILES: CC(C)(C)C1=CC2=C(C=C1)C=C(C(=C2)C#N)C#N
Compound: 6-amino-2-methyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILES: CC(C)C1=CC=C(C=C1)C2C3CN(CC=C3C(C(=C2C#N)N)(C#N)C#N)C
Compound: 2-amino-4-(4-bromophenyl)-5-oxo-1,4-dihydro[1]benzopyrano[4,3-b]pyridine-3-carbonitrile
SMILES: C1=CC=C2C(=C1)C3=C(C(C(=C(N3)N)C#N)C4=CC=C(C=C4)Br)C(=O)O2
Compound: 2-(4-chlorophenyl)-6-(phenacylthio)-2,3-dihydrothiopyran-4-one
SMILES: C1C(SC(=CC1=O)SCC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Compound: 4,6-dimethyl-N-phenyl-2-quinolinamine
SMILES: CC1=CC2=C(C=C1)N=C(C=C2C)NC3=CC=CC=C3
Compound: 2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline
SMILES: CN(C)C1=CC=CC=C1CN2CCCN(C2C3=CC=NC=C3)CC4=CC=CC=C4N(C)C
Compound: N-[4-[[(4-chlorophenyl)-oxomethyl]amino]phenyl]-2-hydroxybenzamide
SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl)O
Compound: N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILES: CC(C)(C)C1=CC=C(C=C1)C2=C(C(=NN2)NS(=O)(=O)C3=CC=CC=C3)Br
Compound: N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)thio]acetamide
SMILES: CC1(CC(=O)C=C(S1)SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C
Compound: tectoridin
SMILES: COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
Compound: 1-(diethylamino)-3-[(2-oxo-2-thiophen-2-ylethyl)thio]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILES: CCN(CC)C1=C2CCCCC2=CC(=C1C#N)SCC(=O)C3=CC=CS3
Compound: 1,1-bis(4-chlorophenyl)-2-(4-fluorophenoxy)ethanol
SMILES: C1=CC(=CC=C1C(COC2=CC=C(C=C2)F)(C3=CC=C(C=C3)Cl)O)Cl
Compound: 1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-3-[oxo(thiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILES: CC1=CC=C(C=C1)CC2=NN3C(=NN(C3=NC2=O)C4=CC=C(C=C4)Cl)C(=O)C5=CC=CS5
Compound: 2-(4-bromophenyl)-3,5-dimethyl-4-oxido-6-phenylpyrazin-1-ium 1-oxide
SMILES: CC1=C([N+](=O)C(=C(N1[O-])C)C2=CC=C(C=C2)Br)C3=CC=CC=C3
Compound: 4-(2,4,5-tripyridin-4-yl-3-thiophenyl)pyridine
SMILES: C1=CN=CC=C1C2=C(SC(=C2C3=CC=NC=C3)C4=CC=NC=C4)C5=CC=NC=C5
Compound: [2-(4-chlorophenyl)-4-triazolyl]-phenylmethanone
SMILES: C1=CC=C(C=C1)C(=O)C2=NN(N=C2)C3=CC=C(C=C3)Cl
Compound: 3,5-bis[[2-(4-fluorophenyl)-2-oxoethyl]thio]-4-isothiazolecarbonitrile
SMILES: C1=CC(=CC=C1C(=O)CSC2=C(C(=NS2)SCC(=O)C3=CC=C(C=C3)F)C#N)F
Compound: erastin
SMILES: CCOC1=CC=CC=C1N1C(=O)C2=CC=CC=C2N=C1C(C)N1CCN(CC1)C(=O)COC1=CC=C(Cl)C=C1
Compound: L-buthionine-(S,R)-sulfoximine
SMILES: CCCCS(=N)(=O)CC[C@H](N)C(O)=O
Compound: LSM-4916
SMILES: C[C@@H]1CC[C@H]2[C@H](C(OC3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)O)C
Compound: tectorigenin
SMILES: COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O
Compound: 2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES: C1C=CCC2C1C(=O)N(C2=O)C3CC(=O)C4OCC3O4
Compound: 2-(butan-2-yldisulfanyl)-1H-imidazole
SMILES: CCC(C)SSC1=NC=CN1
Compound: N-(2-methylcyclohexyl)-5-phenyl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide
SMILES: CC1CCCCC1NC(=O)C2=C3N=C(C=C(N3N=C2)C(F)(F)F)C4=CC=CC=C4
Compound: LSM-4922
SMILES: C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@H](C3[C@@H]2OC(=O)C3=C)OC(=O)C(=CCO)COC(=O)C(=CCO)C
Compound: 1-[2-[4-[(4-methoxyphenyl)-oxomethoxy]phenyl]ethyl]-2-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]-5-benzimidazolecarboxylic acid
SMILES: COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F
Compound: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(dimethylarsinothio)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[As](C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Compound: LSM-4925
SMILES: COC1=CC(=CC(=C1OCCN(CCOC2=C(C=C(C=C2OC)C=CC(=O)N3CCC=CC3=O)OC)CCOC4=C(C=C(C=C4OC)C=CC(=O)N5CCC=CC5=O)OC)OC)C=CC(=O)N6CCC=CC6=O
Compound: LSM-4928
SMILES: CC(C)(C)NC(=O)C1=CC=C2C3=C(C4=CC=CC=C4C2=O)ON=C13
Compound: N,N-dimethyl-N'-[5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazol-2-yl]methanimidamide
SMILES: CC1=NC2=CC=CC=C2C(=C1)SC3=NN=C(S3)N=CN(C)C
Compound: acetic acid [3-[3-(dimethylamino)-1-oxopropyl]-5-benzofuranyl] ester
SMILES: CC(=O)OC1=CC2=C(C=C1)OC=C2C(=O)CCN(C)C
Compound: 2,6-dichlorobenzonitrile
SMILES: Clc1cccc(Cl)c1C#N
Compound: 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1-xanthenecarboxylic acid methyl ester
SMILES: COC(=O)C1=C2C(=C(C=C1)O)OC3=C(C2=O)C(=CC(=C3)CO)O
Compound: YK-4-279
SMILES: COC1=CC=C(C=C1)C(=O)CC1(O)C(=O)NC2=C(Cl)C=CC(Cl)=C12
Compound: 2-(4-ethyl-1-piperazinyl)-N-[4-[2-(4-morpholinyl)-4-oxo-1-benzopyran-8-yl]-1-dibenzothiophenyl]acetamide
SMILES: CCN1CCN(CC1)CC(=O)NC2=C3C4=CC=CC=C4SC3=C(C=C2)C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7
Compound: 3-(phenylmethyl)-2-[2-(3-pyridinyl)ethenyl]-4-quinazolinone
SMILES: C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)C=CC4=CN=CC=C4
Compound: 3-[[5-[[5-(4-carboxyphenyl)-2-furanyl]methylidene]-4-oxo-2-thiazolyl]amino]benzoic acid
SMILES: C1=CC(=CC(=C1)NC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)S2)C(=O)O
Compound: (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
SMILES: CC1=C(C=CC(=C1)CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3
Compound: N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester
SMILES: CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO
Compound: 7-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methyl-4-piperidinyl)-4-quinazolinamine
SMILES: CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C)OC)OCCOCCN(C)C
Compound: N2-(4-methoxyphenyl)-6-(1-piperidinylmethyl)-1,3,5-triazine-2,4-diamine
SMILES: COC1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CN3CCCCC3
Compound: 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILES: CCC1=NN=C2N1N=C(S2)C3=CC=C(C=C3)N
Compound: GPP78
SMILES: O=C(CCCCCCCN1C=C(N=N1)C1=CN=CC=C1)NC1=CC=CC=C1C1=CC=CC=C1
Compound: 5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILES: C1C=C(N=C2N1NN=N2)C3=CC=CC=C3
Compound: 2-amino-6-[(1R)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one
SMILES: CC([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O
Compound: 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O
Compound: 3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
Compound: 6-methoxy-N-[(1-prop-2-enyl-2-pyrrolidinyl)methyl]-2H-benzotriazole-5-carboxamide
SMILES: COC1=CC2=NNN=C2C=C1C(=O)NCC3CCCN3CC=C
Compound: N-[3-hydroxy-5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester
SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
Compound: 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
SMILES: COC(=O)C1=COC(C2C1CC=C2CO)O
Compound: (3-oxo-1H-2-benzofuran-1-yl) (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C
Compound: 2-benzylidene-3-(cyclohexylamino)indan-1-one
SMILES: C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4
Compound: 3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O
Compound: 4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one
SMILES: C1=NC(=NC(=O)N1C2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
Compound: [6-[[(6S,7R)-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-6-[5-hydroxy-4-[5-hydroxy-4-(4-hydroxy-4,5,6-trimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate
SMILES: CC1C(OC(CC1(C)O)OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)O[C@H]4[C@H](CC5=C(C4=O)C(=C6C(=C5)C=C(C(=C6O)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)C
Compound: LSM-4969
SMILES: CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@H](C([C@H](O4)CO)O)O)C(=N1)N
Compound: LSM-4971
SMILES: CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
Compound: 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-1-benzopyran-3-carboxylic acid ethyl ester
SMILES: CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N
Compound: 2-(2-cyclohexyl-2-hydroxy-1-oxo-2-phenylethoxy)ethyl-diethyl-methylammonium
SMILES: CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
Compound: Tellimagrandin I
SMILES: OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Compound: [(4aR,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate
SMILES: CCCC(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]4COP(=O)(O[C@H]4O3)O)OC(=O)CCC
Compound: 3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Compound: (10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-1-ol
SMILES: CCCCCCC(C)(C)C1=CC2=C([C@H]3CC(=CCC3C(O2)(C)C)CO)C(=C1)O
Compound: LSM-4981
SMILES: CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6
Compound: 6-[(2-amino-1-oxo-2-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
Compound: (4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
SMILES: C1CC(C1)CN2CC[C@]34C5C(CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O
Compound: 2-(1,8-diethyl-4,8-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILES: CCC1C=CC=C2C1=NC3=C2CCOC3(CC)CC(=O)O
Compound: (9R)-9-chloro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C
Compound: (7R,8S,9S,13S,14R,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: C[C@]12CC[C@H]3[C@@H]([C@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
Compound: 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
SMILES: CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
Compound: telmisartan
SMILES: CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C
Compound: LSM-4991
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C%10=NC(=CS%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C
Compound: LSM-4992
SMILES: C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H](C(O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@@H]([C@@H](C%10=CC(=C(O4)C=C%10)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Compound: (2',7'-dibromo-3',6'-dihydroxy-3-oxo-4'-spiro[isobenzofuran-1,9'-xanthene]yl)mercury hydrate
SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C(C(=C(C=C35)Br)O)[Hg])O)Br.O
Compound: 2-[4-[4-(2-hydroxy-4,4-dimethyl-2-morpholin-4-iumyl)phenyl]phenyl]-4,4-dimethyl-2-morpholin-4-iumol
SMILES: C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C
Compound: pentanoic acid [11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester
SMILES: CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO
Compound: (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxaldehyde
SMILES: C[C@]12CC[C@]3([C@]([C@@]1(CC[C@]2(C)O)[H])(CC[C@@]4([C@@]3(CC(C(=O)C4)C=O)C)[H])[H])[H]
Compound: LSM-5002
SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C(C([C@H](C=CC=C4CO[C@@H]5[C@@]4([C@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[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: (4R)-4-[[(2S)-2-[[[2-(1-amino-2-methylbutyl)-4,5-dihydrothiazol-4-yl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
Compound: LSM-5004
SMILES: CCC(C)N1CCC2(CC1)NC3=C4C(=O)C5=C(C(=C6C(=C5C3=N2)C(=O)[C@](O6)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)N4)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O
Compound: (7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
SMILES: CC1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O
Compound: Temazepam
SMILES: CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1
Compound: LSM-5008
SMILES: CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C
Compound: LSM-5010
SMILES: C[C@@]12C(C(=C[C@@]13CCCN3CCC4=CC5=C(C=C24)OCO5)OC)OC(=O)[C@@](CCCC(C)(C)O)(CC(=O)O)O
Compound: LSM-5011
SMILES: CC1=NC(=C(C(C1C(=O)OCCOC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C)C
Compound: 3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
SMILES: CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4
Compound: [methyl-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]amino]-oxidoazanium
SMILES: CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)[NH2+][O-]
Compound: 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile
SMILES: C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N
Compound: 2-(ethylamino)-2-thiophen-2-yl-1-cyclohexanone
SMILES: CCNC1(CCCCC1=O)C2=CC=CS2
Compound: 2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester
SMILES: CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC)C
Compound: 2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid
SMILES: CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
Compound: (2R,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=NC2=C(N1[C@H]3C(C([C@H](O3)CO)O)O)N=C(N=C2N)F
Compound: Temocaprilat
SMILES: OC(=O)CN1C[C@H](SC[C@H](N[C@@H](CCc2ccccc2)C(O)=O)C1=O)c1cccs1
Compound: cobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1S,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 cyanide
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: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(3R,6S,9R,12R,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
SMILES: CCC(C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N)C(C)(C)C)CC(=O)N)CCC(=O)N
Compound: 6-amino-2-methyl-2-heptanol
SMILES: CC(CCCC(C)(C)O)N
Compound: 1-ethoxycarbonyloxyethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C
Compound: LSM-5030
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-]
Compound: 2-[(4,6-dimethyl-2-pyrimidinyl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
SMILES: CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C
Compound: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-1,2,4-triazol-3-one
SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
Compound: 5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILES: CC1=NC(=C([C@@H](C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O[C@@H]3CCCN(C3)CC4=CC=CC=C4)C
Compound: LSM-5035
SMILES: CC1=C2CC3=C(C(=C(N3)C=C4C5=CC=C(C([C@]5(C(=CC6=NC(=CC(=C1CCC(=O)O)N2)C(=C6C)CCC(=O)OC)N4)C)C(=O)OC)C(=O)OC)C)C=C
Compound: N-methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester
SMILES: C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
Compound: temoporfin
SMILES: Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2
Compound: [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(2-furanyl)methanone
SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)C5=CC=CO5)N)OC
Compound: 2-hydroxy-2-phenylacetic acid (1,2,2,6-tetramethyl-4-piperidinyl) ester
SMILES: CC1CC(CC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O
Compound: (5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
Compound: (4S,4aS,5aR,6S,12aS)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILES: C[C@@]1([C@@H]2C[C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C(C=CC(=C41)Cl)O)O)C(=O)N)N(C)C)O
Compound: 6,9-dimethyl-3-[6-(2-oxiranyl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES: CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C3CO3
Compound: [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
SMILES: CN1[C@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O
Compound: (2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILES: C[C@]1(CO[C@H]([C@@H]([C@@H]1NC)O)O[C@@H]2[C@H](C[C@H]([C@@H]([C@@H]2O)OC3C(CC=C(O3)CN)N)N)N)O
Compound: (4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILES: CN(C)[C@@H]1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)[C@]2(C(=O)C(C1=O)C(=O)N)O)O)N(C)C
Compound: 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine
SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC
Compound: Templetine
SMILES: C1CCC(NC1)[C@@]12C[C@H](C[C@H]3CCCN[C@@H]13)[C@H]1CCCCN1C2
Compound: 1-[1-[2-(phenylmethyl)phenoxy]propan-2-yl]piperidine
SMILES: CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
Compound: 1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-2-butanol
SMILES: CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O
Compound: butanedioic acid O4-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester O1-ethyl ester
SMILES: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O
Compound: 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILES: CC#CCC(C)[C@@H](C=C[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O
Compound: LSM-5059
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6
Compound: (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid
SMILES: C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
Compound: 2-methoxyacetic acid [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester
SMILES: CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F
Compound: 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid methyl ester
SMILES: CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O
Compound: 2-(2-methyl-2-pyrrolidinyl)-1H-benzimidazole-4-carboxamide
SMILES: CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N
Compound: N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILES: C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOCC(CO)O
Compound: tentoxin
SMILES: C/1(\N(C([C@@H](NC([C@H](C)N(C(CNC1=O)=O)C)=O)CC(C)C)=O)C)=C\C2=CC=CC=C2
Compound: 2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
Compound: (3R,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
SMILES: CCOC1[C@@H]([C@H]([C@@H](O1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O
Compound: 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol
SMILES: CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O
Compound: LSM-5073
SMILES: CC1=C(C(=O)O[C@@H](C1)C(C)[C@H]2CC[C@H]3[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: 2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester
SMILES: CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C2=CC=CC=C2C=CC(=O)OC(C)(C)C
Compound: LSM-5075
SMILES: CCC(C)[C@H]1C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@]23CCC(=N[C@H]2C4=CSC(=N4)[C@H]([C@H](OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)N1)C(=C5)[C@H](C)O)C)NC(=O)C7=CSC(=N7)[C@@H](NC(=O)[C@H]8CSC(=N8)C(=CC)NC(=O)[C@@H](NC(=O)C9=CSC3=N9)[C@@H](C)O)[C@](C)([C@@H](C)O)O)C%10=NC(=CS%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C
Compound: 3-methylbutanoic acid [(2R,3S,6S,7R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester
SMILES: CCCCCCC1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
Compound: 2-naphthalenesulfonic acid propanoic acid [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] ester
SMILES: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O
Compound: 1-(2-methylphenyl)glycerol
SMILES: C1=CC=CC(=C1C)OCC(CO)O
Compound: 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione
SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Compound: tenuazonic acid
SMILES: [C@]1(C(C(C(N1)=O)C(=O)C)=O)([C@H](CC)C)[H]
Compound: 20-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(C=CC=CCCC=CC=CC=CC=C2)C)O)C)C)O)O)O)O)O)O)C(=O)O)O)O)N)O
Compound: magnesium 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide
SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]
Compound: 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Compound: N-(2-oxo-3-thiolanyl)acetamide
SMILES: CC(=O)NC1CCSC1=O
Compound: (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILES: C1[C@H]([C@@H]([C@@H](C([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: 2-[(2-ethoxyphenoxy)methyl]morpholine
SMILES: CCOC1=CC=CC=C1OCC2CNCCO2
Compound: LSM-5093
SMILES: CC=C1C(=O)CC2[C@]1(CCC3C2CCC4=CC(=O)CC[C@@]34C)C
Compound: (5S,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@H]4N(C3=O)C(C(S4)(C)C)C(=O)O
Compound: (2R,3R,4S,5S,6S)-2-[[(3S,4R,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-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: CN[C@H]1[C@H](C2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)OC1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O
Compound: 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES: CCC1=CN=C(C=C1)C(=O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
Compound: Tenulin
SMILES: C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](OC3(C)O)[C@@]2(C)[C@H]1C=CC2=O
Compound: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
Compound: 2-hydroxy-2,2-diphenylacetic acid (1,1-dimethyl-3-piperidin-1-iumyl) ester
SMILES: C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
Compound: N-[1-[[1-[[1-[[1-[[1-[[1-[[(2S)-1-[2-[(carbamoylhydrazo)-oxomethyl]-1-pyrrolidinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide
SMILES: CC(C)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
Compound: 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILES: CC1=NC(=C(C(C1C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)C
Compound: (1S,6R)-3-methyl-7-oxabicyclo[4.1.0]heptane-2,4,5-trione
SMILES: CC1C(=O)[C@@H]2[C@@H](O2)C(=O)C1=O
Compound: LSM-5108
SMILES: CCOC(=O)C1C(C(=C(N=C1COCCN)C)C(=O)OC)C2=CC=CC=C2Cl
Compound: (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol
SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Compound: 3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
Compound: (1S,5R)-3-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane
SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35
Compound: tephrosin
SMILES: [H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2
Compound: (1R,2R)-1-[(3S)-3-hydroxyoctyl]-5-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol
SMILES: CCCCC[C@@H](CC[C@H]1[C@@H](CC2C1CC3=C(C2)C(=CC=C3)C)O)O
Compound: 2-amino-6-[(1R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one
SMILES: CC([C@@H](C1CNC2=C(N1)C(=O)N=C(N2)N)O)O
Compound: 3-methylbutanoic acid [(2R,6S,7R,8R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester
SMILES: CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)C([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
Compound: N-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILES: CC(=O)NC1=NN(C(S1)(C)C2=CC=CC=C2)C(=O)C
Compound: N-[3-[(2-oxo-1-naphthalenylidene)methylamino]phenyl]-2-phenylpropanamide
SMILES: CC(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)NC=C3C(=O)C=CC4=CC=CC=C43
Compound: 3-(acetyloxymethyl)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O
Compound: LSM-5126
SMILES: C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@H]4[C@@]3(CC5C(C4)S5)C
Compound: tephrowatsin A
SMILES: COc1cc(OC)c2[C@H](O)C[C@H](Oc2c1CC=C(C)C)c1ccccc1
Compound: 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
SMILES: CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN
Compound: 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester
SMILES: CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC3=NON=C32)C(=O)OC(C)C)C
Compound: 3,3-diphenyl-N-(1-phenylethyl)-1-propanamine
SMILES: CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3
Compound: 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol
SMILES: CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O
Compound: 2-[2-(1-hydroxybutan-2-ylamino)ethylamino]-1-butanol
SMILES: CCC(CO)NCCNC(CC)CO
Compound: (2R,4R,5R)-2-(5,6-dichloro-1-benzimidazolyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=C2C(=CC(=C1Cl)Cl)N(C=N2)[C@H]3C([C@H]([C@H](O3)CO)O)O
Compound: 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
SMILES: CC1C2=CC(=C(C=C2CCN1)OC)OC