MonarchInit/C3PO huggingface dataset:
Compound: 1-(dimethylamino)-3-(10-phenothiazinyl)-2-propanol
SMILES: CN(C)CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)O
Compound: LSM-36879
SMILES: C[C@@]12C3=CC=CC=C3CC(N1)C4=C2C=C(C=C4)I
Compound: 3-methyl-1-(methylsulfonimidoyl)-3-pentanamine
SMILES: CCC(C)(CCS(=N)(=O)C)N
Compound: 3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine
SMILES: CN1CCCC1C2=CN=CC(=C2)C#C
Compound: 3-(2-iodophenoxy)-N-methyl-3-phenyl-1-propanamine
SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2I
Compound: 4-(2-amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol
SMILES: C1=C(C(=CC(=C1O)O)F)C(CN)O
Compound: 1-(3-ethoxy-4-hydroxyphenyl)ethane-1,2-diol
SMILES: CCOC1=C(C=CC(=C1)C(CO)O)O
Compound: cis-2-oxohept-3-enedioic acid
SMILES: OC(=O)CC\C=C/C(=O)C(O)=O
Compound: 2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
SMILES: CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C
Compound: 2-amino-3-(2,3,4-trihydroxyphenyl)propanoic acid
SMILES: C1=CC(=C(C(=C1CC(C(=O)O)N)O)O)O
Compound: 17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
Compound: LSM-36888
SMILES: CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
Compound: (1S,5R,7S)-3-[(3,4-dihydroxyphenyl)-oxomethyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-(1-methylethenyl)hex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
SMILES: CC(=CC[C@H]1C[C@]2(C(=O)C(C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C(=O)C3=CC(=C(C=C3)O)O)C[C@H](CC=C(C)C)C(=C)C)C
Compound: 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid
SMILES: CC(CCOP(=O)(O)O)(CC(=O)O)O
Compound: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O
Compound: 3-(2-chloro-5-oxo-10-phenothiazinyl)-N-methyl-1-propanamine
SMILES: CNCCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl
Compound: LSM-36894
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)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC
Compound: 2-[[2-[[2-[[[1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopentyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid
SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NCC(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)OC(C)(C)C
Compound: 2-(4-bromophenyl)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopropanamine
SMILES: COC1=C(C(=C(C=C1)CNC2CC2C3=CC=C(C=C3)Br)Cl)OC
Compound: 1-[3-(trifluoromethyl)phenyl]-2-propanamine
SMILES: CC(CC1=CC(=CC=C1)C(F)(F)F)N
Compound: 1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol
SMILES: COC1=C(C=C(C=C1)C(CO)O)O
Compound: N-methyl-N-[5-(1-pyrrolidinyl)pent-3-yn-2-yl]acetamide
SMILES: CC(C#CCN1CCCC1)N(C)C(=O)C
Compound: (5R)-3-[bis(4-bromophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILES: CN1[C@@H]2CCC1CC(C2)OC(C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br
Compound: 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-hydroxyheptanamide
SMILES: CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)NO
Compound: 2-[bis(phenylmethyl)amino]-1-(4-phenylmethoxyphenyl)-1-propanone
SMILES: CC(C(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4
Compound: 17-hydroxy-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=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
Compound: 3-[4-[2-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid
SMILES: CCNC(=O)[C@@H]1C(C([C@@H](O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O
Compound: 3-[1-(4-fluorophenyl)-5-isocyano-3H-isobenzofuran-1-yl]-N-methyl-1-propanamine
SMILES: CNCCCC1(C2=C(CO1)C=C(C=C2)[N+]#[C-])C3=CC=C(C=C3)F
Compound: (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILES: C1[C@@H]2CC3=C(C(=CC=C3)O)C(=O)C2C(=O)[C@]4([C@@H]1CC(=O)C(C4=O)C(=O)N)O
Compound: LSM-36909
SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1
Compound: 1-(5-methoxy-1H-indol-3-yl)-2-propanamine
SMILES: CC(CC1=CNC2=C1C=C(C=C2)OC)N
Compound: (3S,6S,9S,12R)-3-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: CCC(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: 4-(2-amino-1-hydroxyethyl)-5-nitrobenzene-1,2-diol
SMILES: C1=C(C(=CC(=C1O)O)[N+](=O)[O-])C(CN)O
Compound: 3-amino-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
SMILES: C1C(C(=O)NC2=C1C=CC(=C2)O)N
Compound: 3-(2-chloro-5-oxo-10-phenothiazinyl)-1-propanamine
SMILES: C1=CC=C2C(=C1)N(C3=C(S2=O)C=CC(=C3)Cl)CCCN
Compound: 5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Compound: 2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid ethyl ester
SMILES: CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)Cl
Compound: methanesulfonic acid [(2R,5R)-2-(6-amino-2-chloro-9-purinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] ester
SMILES: CS(=O)(=O)OC1[C@@H](O[C@@H](C1O)CO)N2C=NC3=C2N=C(N=C3N)Cl
Compound: 8-chloro-10-[3-(dimethylamino)-2-hydroxypropyl]phenothiazine-2,3-dione
SMILES: CN(C)CC(CN1C2=CC(=O)C(=O)C=C2SC3=C1C=C(C=C3)Cl)O
Compound: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methylpentanoic acid
SMILES: CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CN=CN1)N
Compound: LSM-36924
SMILES: CC1C(C(C(C(O1)OC2C(C(C(C(O2)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O)NC(=O)C=CCC(C)C)NC(=O)C)O)O
Compound: 3-(1H-benzimidazol-2-ylthio)-5,5-dimethyl-3-(1-oxopropyl)-2-oxolanone
SMILES: CCC(=O)C1(CC(OC1=O)(C)C)SC2=NC3=CC=CC=C3N2
Compound: (3R,4S)-5-[6-amino-2-[2-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]ethylamino]-9-purinyl]-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide
SMILES: CCNC(=O)C1[C@@H]([C@@H](C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)NCCN)O)O
Compound: LSM-36927
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@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(OC8)C
Compound: N-(2-aminophenyl)-7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide
SMILES: CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)NC4=CC=CC=C4N
Compound: 4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]benzenesulfonic acid
SMILES: C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3[C@H]4C(C([C@H](O4)CO)O)O)S(=O)(=O)O
Compound: 4-azido-5-iodo-2-methoxy-N-[2-methyl-1-(phenylmethyl)-3-pyrrolidinyl]benzamide
SMILES: CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)N=[N+]=[N-])I
Compound: 3-(1-propyl-3-piperidinyl)phenol
SMILES: CCCN1CCCC(C1)C2=CC(=CC=C2)O
Compound: (2S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-N-methyl-2-oxolanecarboxamide
SMILES: CNC(=O)[C@@H]1C([C@@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O
Compound: (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES: CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
Compound: 6-(dimethylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILES: CN(C)C1CCC2=C(C1)C=CC(=C2O)O
Compound: 4-(8-bromo-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
SMILES: CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)N)OC)Br
Compound: 3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Compound: 4-[2-(1-methyl-2-pyrrolidinyl)ethylthio]phenol
SMILES: CN1CCCC1CCSC2=CC=C(C=C2)O
Compound: (5S,5aR,8aR,9R)-5-[(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: CC1OCC2C(O1)C(C(C(O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
Compound: 2-amino-3-(2-chloro-3,4-dihydroxyphenyl)propanoic acid
SMILES: C1=CC(=C(C(=C1CC(C(=O)O)N)Cl)O)O
Compound: 5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolecarboxamide
SMILES: C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N
Compound: 6-[2-(4-aminophenyl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES: CCCN(CCC1=CC=C(C=C1)N)C2CCC3=C(C2)C=CC=C3O
Compound: 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one
SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Compound: (7S,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
SMILES: C[C@H]1CCCC=CC2C[C@@H](C[C@H]2[C@@H](C=CC(=O)O1)O)O
Compound: 6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILES: CSC1=CC=C(C=C1)C2CN3CCCC3C4=CC=CC=C24
Compound: LSM-36946
SMILES: CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
Compound: LSM-36947
SMILES: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
Compound: 2-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid
SMILES: C1=C(C=C(C(=C1O)O)Cl)CC(C(=O)O)N
Compound: 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
Compound: 2-[[2-[[2-[[[1-[6-amino-2-[(2,6-diamino-1-oxohexyl)amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4,4-dimethyl-1-oxopentyl]amino]-4-methylpentanoic acid ethylester
SMILES: CCOC(=O)C(CC(C)C)NC(=O)C(CC(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCCN)N
Compound: 4-[[2-amino-3-(3,4-dihydroxyphenyl)-1-oxopropyl]amino]butanoic acid
SMILES: C1=CC(=C(C=C1CC(C(=O)NCCCC(=O)O)N)O)O
Compound: 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: CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(C(=O)C4)C=O)C
Compound: 3-(2-chloro-5-oxo-10-phenothiazinyl)-N,N-dimethyl-1-propanamine
SMILES: CN(C)CCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl
Compound: 15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione
SMILES: CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O
Compound: 2,3-dimethoxy-N-[(5R)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILES: COC1=CC=CC(=C1OC)C(=O)NC2C[C@H]3CCC(C2)N3CC4=CC=CC=C4
Compound: (9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILES: CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O
Compound: N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILES: CC(=O)NCCC1=CC=C(C=C1)OC
Compound: 10H-phenothiazine 5-oxide
SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2=O
Compound: cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone
SMILES: C1CC1C(=O)C2=CC=C(C=C2)OCCCC3=CN=CN3
Compound: 10-[3-[4-(2-adamantyl)-1-piperazinyl]propyl]-2-chlorophenothiazine
SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5C6CC7CC(C6)CC5C7
Compound: 1-methylisoquinoline
SMILES: CC1=NC=CC2=CC=CC=C12
Compound: 2-[(2S)-2-[(2R)-2-morpholinyl]-2-phenylethyl]phenol
SMILES: C1CO[C@@H](CN1)[C@@H](CC2=CC=CC=C2O)C3=CC=CC=C3
Compound: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)N
Compound: N-(6-acetamidohexyl)acetamide
SMILES: CC(=O)NCCCCCCNC(=O)C
Compound: (4-chlorophenyl)-[4-(8-nitro-5-quinolinyl)-1-piperazinyl]methanone
SMILES: C1CN(CCN1C2=C3C=CC=NC3=C(C=C2)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
Compound: 4-[3-(dimethylamino)propylamino]phenol
SMILES: CN(C)CCCNC1=CC=C(C=C1)O
Compound: 8-chloro-10-[3-(dimethylamino)propyl]-3-phenothiazinol
SMILES: CN(C)CCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl
Compound: 1,2-dimethylisoquinolin-2-ium
SMILES: CC1=[N+](C=CC2=CC=CC=C12)C
Compound: N-(2-aminophenyl)-2-anilino-5-pyrimidinecarboxamide
SMILES: C1=CC=C(C=C1)NC2=NC=C(C=N2)C(=O)NC3=CC=CC=C3N
Compound: 4-(2-aminoethyl)-5-nitrobenzene-1,2-diol
SMILES: C1=C(C(=CC(=C1O)O)[N+](=O)[O-])CCN
Compound: (2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4S)-4-hydroxy-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
SMILES: CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CCO3)O
Compound: LSM-36978
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCCC(=O)NO
Compound: 2-[3,4-bis(phenylmethoxy)phenyl]ethanamine
SMILES: C1=CC=C(C=C1)COC2=C(C=C(C=C2)CCN)OCC3=CC=CC=C3
Compound: 2-acetyloxybenzoic acid [3-(nitrooxymethyl)phenyl] ester
SMILES: CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-]
Compound: N-(2-aminophenyl)-6-methyl-3-pyridinecarboxamide
SMILES: CC1=NC=C(C=C1)C(=O)NC2=CC=CC=C2N
Compound: 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidinyl)-3-pyrazolecarboxamide
SMILES: CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br
Compound: 4,6-dioxo-1H-1,3,5-triazine-2-carboxamide
SMILES: C1(=NC(=O)NC(=O)N1)C(=O)N
Compound: 4-(1-thiophen-2-ylcyclohexyl)morpholine
SMILES: C1CCC(CC1)(C2=CC=CS2)N3CCOCC3
Compound: 2-(2-aminoethyl)phenol
SMILES: C1=CC=C(C(=C1)CCN)O
Compound: butanethioic acid S-[4-[(6S,10bR)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenyl] ester
SMILES: CCCC(=O)SC1=CC=C(C=C1)[C@@H]2CN3CCC[C@@H]3C4=CC=CC=C24
Compound: 3-(3-methoxy-4-phenylmethoxyphenyl)-2-oxopropanoic acid
SMILES: COC1=C(C=CC(=C1)CC(=O)C(=O)O)OCC2=CC=CC=C2
Compound: 5-(2-aminoethyl)-6-methylbenzene-1,2,4-triol
SMILES: CC1=C(C(=CC(=C1O)O)O)CCN
Compound: 4-bromo-3-(carboxymethoxy)-5-[4-[[oxo(3-pyridinyl)methyl]amino]phenyl]-2-thiophenecarboxylic acid
SMILES: C1=CC(=CN=C1)C(=O)NC2=CC=C(C=C2)C3=C(C(=C(S3)C(=O)O)OCC(=O)O)Br
Compound: (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-formamido-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC=O
Compound: N-methyl-3-[2-(trifluoromethyl)-10-phenothiazinyl]-1-propanamine
SMILES: CNCCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F
Compound: 2-[3,4-bis[2-(dimethylamino)ethoxy]phenyl]ethanamine
SMILES: CN(C)CCOC1=C(C=C(C=C1)CCN)OCCN(C)C
Compound: (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILES: CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OC
Compound: (2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32
Compound: 10-methylphenothiazine
SMILES: CN1C2=CC=CC=C2SC3=CC=CC=C31
Compound: 1,2,3,4-tetrahydroisoquinoline
SMILES: C1CNCC2=CC=CC=C21
Compound: (2S)-N-[(3R)-1-(2-amino-2-oxoethyl)-2-oxo-3-pyrrolidinyl]-2-pyrrolidinecarboxamide
SMILES: C1C[C@H](NC1)C(=O)N[C@@H]2CCN(C2=O)CC(=O)N
Compound: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(phenylmethylene)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O
Compound: 4-[2-[3-bromo-4-[2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
SMILES: C1=CC(=CC=C1C=CC2=CC(=C(C=C2)C=CC3=CC=C(C=C3)O)Br)O
Compound: 11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
SMILES: CN(C)CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O
Compound: (2S,3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILES: CC(C)C[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1O)OC)OC
Compound: LSM-37009
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C
Compound: 5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzenesulfonamide
SMILES: CCC1=C(C=C(C=C1)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)NCCC3=CC(=C(C=C3)OC)OC
Compound: N-(2-aminophenyl)-3-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)N)NC(=O)C2=CN=CC=C2
Compound: 2-(2,5-dimethoxyphenyl)ethanamine
SMILES: COC1=CC(=C(C=C1)OC)CCN
Compound: LSM-37015
SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C
Compound: 2-chloro-10-phenothiazinecarboxylic acid ethyl ester
SMILES: CCOC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Compound: 3-(8-chloro-2,3-dimethoxy-10-phenothiazinyl)-N,N-dimethyl-1-propanamine
SMILES: CN(C)CCCN1C2=CC(=C(C=C2SC3=C1C=C(C=C3)Cl)OC)OC
Compound: (2S)-2-amino-3-(2,4-dihydroxyphenyl)propanoic acid
SMILES: C1=CC(=C(C=C1O)O)C[C@@H](C(=O)O)N
Compound: 3-(4,5-dihydro-1H-imidazol-2-ylmethoxy)aniline
SMILES: C1CN=C(N1)COC2=CC=CC(=C2)N
Compound: 1-cyclopropyl-3-[3-[5-(4-morpholinylmethyl)-2-benzimidazolylidene]-1,2-dihydropyrazol-4-yl]urea
SMILES: C1CC1NC(=O)NC2=CNNC2=C3N=C4C=CC(=CC4=N3)CN5CCOCC5
Compound: LSM-37024
SMILES: CCN(CC)[NH2+][O-]
Compound: 2-[[[1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-3-pyrazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid
SMILES: COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC5CC(C6)C7)C(=O)O
Compound: 2,2,7,7,9,9-hexamethyl-10-oxido-8H-pyrano[2,3-b]carbazol-10-ium
SMILES: CC1(CC(C2=[N+](C3=CC4=C(C=CC(O4)(C)C)C=C3C2=C1)[O-])(C)C)C
Compound: (1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylic acid methyl ester
SMILES: CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1[C@H]4C[C@H]5[C@H](C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3
Compound: 2-[[oxo-[3-[(1-oxo-2-phenylethyl)amino]phenyl]methyl]amino]benzoic acid
SMILES: C1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O
Compound: (5S)-5-(7-benzofuranyl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES: CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OC=C4)O)Cl
Compound: LSM-37031
SMILES: C1=CC=C2C(=C1)C=CC(=CNNC(=O)C3=CC(=NN3)C4=CC(=CC=C4)[N+](=O)[O-])C2=O
Compound: N-(2-aminophenyl)-2-pyrazinecarboxamide
SMILES: C1=CC=C(C(=C1)N)NC(=O)C2=NC=CN=C2
Compound: 8-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-8-oxooctanoic acid methyl ester
SMILES: COC1=CC(=O)C=C(C1=CNNC(=O)CCCCCCC(=O)OC)OC
Compound: 10-(3-aminopropyl)-8-chlorophenothiazine-2,3-diol
SMILES: C1=CC2=C(C=C1Cl)N(C3=CC(=C(C=C3S2)O)O)CCCN
Compound: (2S)-1-(1H-imidazol-5-yl)-2-propanamine
SMILES: C[C@@H](CC1=CN=CN1)N
Compound: LSM-37036
SMILES: C[C@]12C3=CC=CC=C3C[C@H](N1)C4=C2C=C(C=C4)[Si](C)(C)C
Compound: 6-[2-(2-chlorophenoxy)ethyl]-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILES: C1=CC=C(C=C1)OCC2=NN=C3N2N=C(S3)CCOC4=CC=CC=C4Cl
Compound: 2-bromo-N-[2-(2-naphthalenyl)ethyl]acetamide
SMILES: C1=CC=C2C=C(C=CC2=C1)CCNC(=O)CBr
Compound: N-[3-carbamoyl-5-[diethylamino(oxo)methyl]-4-methyl-2-thiophenyl]carbamic acid methyl ester
SMILES: CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)OC)C(=O)N)C
Compound: LSM-37041
SMILES: COC1=CC(=C(C=C1)Br)C=NNC(=O)CCCCCCC(=O)NO
Compound: (6R,10bS)-6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILES: CSC1=CC=C(C=C1)[C@H]2CN3CCC[C@H]3C4=CC=CC=C24
Compound: (2S)-2-amino-N-[(2S)-1-oxo-1-[2-(2,4,5-trihydroxyphenyl)ethylamino]propan-2-yl]propanamide
SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)NCCC1=CC(=C(C=C1O)O)O)N
Compound: (2S)-1-[3-(trifluoromethyl)phenyl]-2-propanamine
SMILES: C[C@@H](CC1=CC(=CC=C1)C(F)(F)F)N
Compound: LSM-37045
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCSC)CC(C)C)CC(C)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)C
Compound: (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
SMILES: CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3
Compound: 10-undecenal
SMILES: C(CCCCCC=C)CCC=O
Compound: 2-bromo-N-(2-phenylethyl)acetamide
SMILES: C1=CC=C(C=C1)CCNC(=O)CBr
Compound: (1S,15S,18S,19S,20S)-N-[2-(4-aminophenyl)ethyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide
SMILES: C1C[C@@H]([C@H]([C@@H]2[C@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)NCCC6=CC=C(C=C6)N)O
Compound: 5-fluoro-1H-pyrimidin-2-one
SMILES: C1=C(C=NC(=O)N1)F
Compound: LSM-37055
SMILES: C[C@]12C3=CC=CC=C3C[C@H](N1)C4=C2C=C(C=C4)I
Compound: N'-hydroxy-N-[(4-phenylphenyl)methylideneamino]heptanediamide
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO
Compound: 2-bromo-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILES: C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CBr
Compound: LSM-37059
SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O)NN=C4C=CC(=O)C(=C4)COO
Compound: 3-(2-aminoethyl)benzene-1,2-diol
SMILES: C1=CC(=C(C(=C1)O)O)CCN
Compound: 1-[4-(1-oxoprop-2-enyl)-1-piperazinyl]-2-propen-1-one
SMILES: C=CC(=O)N1CCN(CC1)C(=O)C=C
Compound: 8-chloro-10-[3-(dimethylamino)propyl]phenothiazine-2,3-diol
SMILES: CN(C)CCCN1C2=CC(=C(C=C2SC3=C1C=C(C=C3)Cl)O)O
Compound: [1-[4-(2-naphthalenyl)-2-pyrimidinyl]-4-piperidinyl]methanamine
SMILES: C1CN(CCC1CN)C2=NC=CC(=N2)C3=CC4=CC=CC=C4C=C3
Compound: 10-(3-aminopropyl)-8-chlorophenothiazine-2,3-dione
SMILES: C1=CC2=C(C=C1Cl)N(C3=CC(=O)C(=O)C=C3S2)CCCN
Compound: (6R,9aR)-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: (2S)-2-amino-3-[[5-(2-aminoethyl)-2,3-dihydroxyphenyl]thio]propanoic acid
SMILES: C1=C(C=C(C(=C1O)O)SC[C@H](C(=O)O)N)CCN
Compound: (1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]-1-cyclopropanecarboxylic acid
SMILES: C[C@]([C@H]1C[C@@H]1C(=O)O)(C(=O)O)N
Compound: 3-(2-chloro-5,5-dioxo-10-phenothiazinyl)-N,N-dimethyl-1-propanamine
SMILES: CN(C)CCCN1C2=CC=CC=C2S(=O)(=O)C3=C1C=C(C=C3)Cl
Compound: 3,5-diamino-N-[amino-[(3,4-dichlorophenyl)methylimino]methyl]-6-chloro-2-pyrazinecarboxamide
SMILES: C1=CC(=C(C=C1CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)Cl)Cl
Compound: LSM-37078
SMILES: C1=CC=NC(=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO
Compound: 1-(4-methyl-1-piperazinyl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
SMILES: CN1CCN(CC1)C(=O)CN[C@@H]2C[C@H]2C3=CC=C(C=C3)OCC4=CC=CC=C4
Compound: 8-chloro-10H-phenothiazine-1,4-dione
SMILES: C1=CC2=C(C=C1Cl)NC3=C(S2)C(=O)C=CC3=O
Compound: 4-[[(6-methyl-2,5-dihydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]cyclohexa-3,5-diene-1,2-dione
SMILES: CC1=CC=CC2=C1NC3=C2NNC(=N3)NN=CC4=CC(=O)C(=O)C=C4
Compound: LSM-37084
SMILES: CC1([C@@H]2C[C@]34CCCN3C(=O)[C@@]2(C=C5C1=[N+](C6=C5C=CC(=C6)C7=CC=CC=C7)[O-])NC4=O)C
Compound: N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
SMILES: COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4
Compound: 4-[(1R)-2-(dimethylamino)-1-hydroxyethyl]benzene-1,2-diol
SMILES: CN(C)C[C@@H](C1=CC(=C(C=C1)O)O)O
Compound: 2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
SMILES: CC(=O)C1=CC=C(C=C1)NN=C(C2=NC(CC3=CC=CC=C32)(C)C)C(=O)N
Compound: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILES: CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO
Compound: 2-(2,4-dimethoxyphenyl)acetic acid
SMILES: COC1=CC(=C(C=C1)CC(=O)O)OC
Compound: LSM-37094
SMILES: CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@](CCCC=CCCC[C@@](C(=O)N1)(C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CC(C)C)CC(C)C
Compound: LSM-37097
SMILES: C1=CC(=CC=C1C=NNC(=O)CCCCCC(=O)NO)C2=CC=NC=C2
Compound: carbonic acid [4-[2-(ethoxycarbonylamino)ethyl]-2-ethoxycarbonyloxyphenyl] ethyl ester
SMILES: CCOC(=O)NCCC1=CC(=C(C=C1)OC(=O)OCC)OC(=O)OCC
Compound: 4-acetamido-N-(2-hydroxyphenyl)benzamide
SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2O
Compound: N'-hydroxy-N-[(4-phenylphenyl)methylideneamino]hexanediamide
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCC(=O)NO
Compound: 2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl
Compound: 4-(2-aminoethyl)benzene-1,3-diol
SMILES: C1=CC(=C(C=C1O)O)CCN
Compound: sulfuric acid [4-(2-aminoethyl)phenyl] ester
SMILES: C1=CC(=CC=C1CCN)OS(=O)(=O)O
Compound: N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]acetamide
SMILES: CC(=O)NCCC1=CC(=C(C=C1)OC)O
Compound: (3R,8aS)-2',2',9',9'-tetramethyl-10'-oxidospiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,7'-8H-pyrano[2,3-b]carbazol-10-ium]-1,4-dione
SMILES: CC1(C[C@@]2(C=C3C1=[N+](C4=CC5=C(C=CC(O5)(C)C)C=C43)[O-])C(=O)N6CCC[C@H]6C(=O)N2)C
Compound: 1H-indazol-6-amine
SMILES: C1=CC2=C(C=C1N)NN=C2
Compound: N'-[3-(2-chloro-10-phenothiazinyl)propyl]butane-1,4-diamine
SMILES: C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCCNCCCCN
Compound: 7-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-N-hydroxy-7-oxoheptanamide
SMILES: COC1=CC(=O)C=C(C1=CNNC(=O)CCCCCC(=O)NO)OC
Compound: LSM-37112
SMILES: C1=CC(=CN=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO
Compound: 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1R,3S,4R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl]-3-pyrazolecarboxamide
SMILES: CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C
Compound: 10-methyl-2-(trifluoromethyl)phenothiazine
SMILES: CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F
Compound: N,N-dimethyl-2-(5,6,7-trimethoxy-1H-indol-3-yl)ethanamine
SMILES: CN(C)CCC1=CNC2=C(C(=C(C=C12)OC)OC)OC
Compound: 2-[[2-[(dimethylamino)methyl]phenyl]thio]-5-isocyanoaniline
SMILES: CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)[N+]#[C-])N
Compound: LSM-37122
SMILES: CN(C)CCCN1C2=C(C=C(C=C2)F)C(=CC3=CNC4=C3C=C(C=C4)OC)C1=O
Compound: (2R)-2-amino-3-[[5-(2-hydroperoxyethyl)-2,3-dihydroxyphenyl]thio]propanoic acid
SMILES: C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)O)N)CCOO
Compound: N,N'-dihydroxyoctanediamide
SMILES: C(CCCC(=O)NO)CCC(=O)NO
Compound: 2-bromo-N-[2-(7-hydroxy-1-naphthalenyl)ethyl]acetamide
SMILES: C1=CC2=C(C=C(C=C2)O)C(=C1)CCNC(=O)CBr
Compound: (6S,10bR)-6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILES: CSC1=CC=C(C=C1)[C@@H]2CN3CCC[C@@H]3C4=CC=CC=C24
Compound: LSM-37129
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CS)CCCNC(=N)N)(C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)C
Compound: 4-fluoro-N-[4-[[[2-(methylamino)-4-quinazolinyl]amino]methyl]phenyl]benzamide
SMILES: CNC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)F
Compound: 4-[acetyl(methyl)amino]-N-(2-aminophenyl)benzamide
SMILES: CC(=O)N(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N
Compound: 2,2,2-trideuterio-N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
SMILES: [2H]C([2H])([2H])C(=O)NC([2H])([2H])C([2H])([2H])C1=CNC2=C1C=C(C=C2)O
Compound: 4-(2-aminoethyl)benzene-1,2,3-triol
SMILES: C1=CC(=C(C(=C1CCN)O)O)O
Compound: 4-(6-iodo-2-imidazo[1,2-a]pyridinyl)-N,N-dimethylaniline
SMILES: CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)I
Compound: 6-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-6-oxohexanoic acid methyl ester
SMILES: COC1=CC(=O)C=C(C1=CNNC(=O)CCCCC(=O)OC)OC
Compound: (2R)-2-amino-3-(2,4-dihydroxyphenyl)propanoic acid
SMILES: C1=CC(=C(C=C1O)O)C[C@H](C(=O)O)N
Compound: LSM-37138
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCSC)CC(C)C)CC(C)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C
Compound: 2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1-benzopyran-4-one
SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O
Compound: 3-(2-chloro-10-phenothiazinyl)-N-methyl-1-propanamine
SMILES: CNCCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Compound: 2-[[5-(2-carboxyanilino)-9,10-dioxo-1-anthracenyl]amino]benzoic acid
SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC=CC=C5C(=O)O
Compound: N'-(3-chlorophenyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine
SMILES: CN(C)CCCN(C1=CC=CC=C1)C2=CC(=CC=C2)Cl
Compound: 8-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-N-hydroxy-8-oxooctanamide
SMILES: COC1=CC(=O)C=C(C1=CNNC(=O)CCCCCCC(=O)NO)OC
Compound: 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one
SMILES: COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O
Compound: LSM-37146
SMILES: CC1([C@@H]2C[C@]34CCCN3C(=O)[C@@]2(C=C5C1=[N+](C6=CC7=NC=CN=C7C=C65)[O-])NC4=O)C
Compound: 6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILES: CC(=CCOC1=C2CCN(CCC2=C(C=C1)Cl)C)C
Compound: 3-(aminomethyl)phenol
SMILES: C1=CC(=CC(=C1)O)CN
Compound: (3-propyl-1H-indol-5-yl)methanesulfonic acid
SMILES: CCCC1=CNC2=C1C=C(C=C2)CS(O)(=O)=O
Compound: 5-isocyano-2-[[2-(methylaminomethyl)phenyl]thio]aniline
SMILES: CNCC1=CC=CC=C1SC2=C(C=C(C=C2)[N+]#[C-])N
Compound: LSM-37154
SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO
Compound: LSM-37155
SMILES: C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=C2C=C(C=C4)[Si](C)(C)C
Compound: (2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
SMILES: C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
Compound: N-acetyltyramine
SMILES: CC(=O)NCCC1=CC=C(O)C=C1
Compound: 6-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-N-hydroxy-6-oxohexanamide
SMILES: COC1=CC(=O)C=C(C1=CNNC(=O)CCCCC(=O)NO)OC
Compound: 2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine
SMILES: C1CCC2=C(C1)C(=C3CCCC3=N2)N
Compound: 4-[[4-[nitroso(oxo)methyl]phenyl]hydrazo]benzoic acid
SMILES: C1=CC(=CC=C1C(=O)N=O)NNC2=CC=C(C=C2)C(=O)O
Compound: (6aS)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILES: CCCN1CCC2=CC=CC3=C2[C@@H]1CC4=C3C(=C(C=C4)O)O
Compound: (2S,3R)-4-methylene-5-oxo-2-propyl-3-oxolanecarboxylic acid
SMILES: CCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O
Compound: 3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
SMILES: CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F
Compound: N-methyl-3-(5-oxo-10-phenothiazinyl)-1-propanamine
SMILES: CNCCCN1C2=CC=CC=C2S(=O)C3=CC=CC=C31
Compound: N-(2-hydroxyphenyl)-2-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)NC(=O)C2=CC=CC=N2)O
Compound: N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridinyl)cyclohexanecarboxamide
SMILES: COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4
Compound: 2-methoxy-10H-phenothiazine
SMILES: COC1=CC2=C(C=C1)SC3=CC=CC=C3N2
Compound: LSM-37175
SMILES: CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@](CCCC=CCCC[C@@](C(=O)N1)(C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC(C)C)CC(C)C
Compound: 8-chloro-10-[3-(methylamino)propyl]-3-phenothiazinol
SMILES: CNCCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl
Compound: 2-(6-methyl-1H-indol-3-yl)ethanamine
SMILES: CC1=CC2=C(C=C1)C(=CN2)CCN
Compound: 3-chloro-1-(2,5-dimethoxyphenyl)-4-(1-piperidinyl)pyrrole-2,5-dione
SMILES: COC1=CC(=C(C=C1)OC)N2C(=O)C(=C(C2=O)Cl)N3CCCCC3
Compound: N-[(2R)-2-[4-(1H-indol-4-yl)-1-piperazinyl]propyl]-N-(2-pyridinyl)cyclohexanecarboxamide
SMILES: C[C@H](CN(C1=CC=CC=N1)C(=O)C2CCCCC2)N3CCN(CC3)C4=CC=CC5=C4C=CN5
Compound: 2-(1-methyl-3-indolyl)ethanamine
SMILES: CN1C=C(C2=CC=CC=C21)CCN
Compound: alisertib
SMILES: COC1=C(C=CC(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(OC)C=CC=C2F)=C1)C(O)=O
Compound: 8-chloro-10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]phenothiazine-2,3-diol
SMILES: C1CN(CCN1CCCN2C3=CC(=C(C=C3SC4=C2C=C(C=C4)Cl)O)O)CCO
Compound: 4-(1,3-dioxo-2-benzo[de]isoquinolinyl)-N-hydroxybutanamide
SMILES: C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)NO
Compound: 2-[[2-[(dimethylamino)methyl]phenyl]thio]-5-fluoroaniline
SMILES: CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)F)N
Compound: [2-[[2-[(dimethylamino)methyl]phenyl]thio]-5-iodophenyl]methanol
SMILES: CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)I)CO
Compound: (2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
SMILES: CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)O
Compound: LSM-37192
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CCSC)CC(C)C)(C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)C
Compound: N-(2-hydroxyphenyl)-4-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)NC(=O)C2=CC=NC=C2)O
Compound: 3-(2-chloro-10-phenothiazinyl)-1-propanamine
SMILES: C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCCN
Compound: 4-acetamido-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide
SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)O
Compound: 2-[[2-(dimethylamino)phenyl]thio]-5-iodoaniline
SMILES: CN(C)C1=CC=CC=C1SC2=C(C=C(C=C2)I)N
Compound: N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[2-(2,4,5-trihydroxyphenyl)ethylamino]propan-2-yl]amino]propan-2-yl]carbamic acid tert-butyl ester
SMILES: C[C@@H](C(=O)NCCC1=CC(=C(C=C1O)O)O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
Compound: (2R,3R,4S,5R)-2-(6-amino-2-chloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)Cl
Compound: 2-(2,3-dihydroxyphenyl)-6-hydroxy-1-benzopyran-4-one
SMILES: C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(O2)C=CC(=C3)O
Compound: 3-(2-chloro-7-methoxy-10-phenothiazinyl)-N,N-dimethyl-1-propanamine
SMILES: CN(C)CCCN1C2=C(C=C(C=C2)OC)SC3=C1C=C(C=C3)Cl
Compound: N-(2-hydroxyphenyl)-3-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)NC(=O)C2=CN=CC=C2)O
Compound: 4-phenyl-1-(phenylmethyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester
SMILES: CCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)CC3=CC=CC=C3
Compound: N-(2-aminophenyl)-4-pyridinecarboxamide
SMILES: C1=CC=C(C(=C1)N)NC(=O)C2=CC=NC=C2
Compound: N-oxo-4-(phenylhydrazo)benzamide
SMILES: C1=CC=C(C=C1)NNC2=CC=C(C=C2)C(=O)N=O
Compound: (7S)-7-[propyl(prop-2-ynyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES: CCCN(CC#C)[C@H]1CCC2=C(C1)C(=CC=C2)O
Compound: LSM-37209
SMILES: CCOC(=O)N1CCN(CC1)[N+](=NOC2=C(C=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])[O-]
Compound: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide
SMILES: CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5)SCC4
Compound: 2-chloro-10-ethylphenothiazine
SMILES: CCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Compound: 2-(2-chloro-10-phenothiazinyl)-N,N-dimethylethanamine
SMILES: CN(C)CCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
Compound: LSM-37213
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CS)CCCNC(=N)N)(C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CCNC(=O)C
Compound: (2R)-1-[3-(trifluoromethyl)phenyl]-2-propanamine
SMILES: C[C@H](CC1=CC(=CC=C1)C(F)(F)F)N
Compound: 3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCC(=O)O
Compound: N-hydroxy-3-[1-methyl-4-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]-2-propenamide
SMILES: CC1=CC=C(C=C1)C(=O)C2=CN(C(=C2)C=CC(=O)NO)C
Compound: N-(3-methylphenyl)-4-pyridin-4-yl-2-thiazolamine
SMILES: CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC=NC=C3
Compound: LSM-37218
SMILES: C1=CSC(=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO
Compound: (2R)-2-amino-5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoic acid
SMILES: C1=CC(=C(C=C1CCNC(=O)CC[C@H](C(=O)O)N)O)O
Compound: N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
SMILES: CC1=CC(=C(C=C1)C)NCC2=C(C=C(C=C2)OC)OC
Compound: 1,3-dibutyl-2-sulfanylideneimidazolidine-4,5-dione
SMILES: CCCCN1C(=O)C(=O)N(C1=S)CCCC
Compound: 1-[2-(4-azidophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILES: C1CN(CCN1CCC2=CC=C(C=C2)N=[N+]=[N-])C3=CC=CC(=C3)C(F)(F)F
Compound: (2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C
Compound: N-[(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide
SMILES: COC1=CC(=C(C=C1)Br)C=NNC(=O)CCCCCC(=O)NO
Compound: 3-(2-aminoethyl)-1-benzothiophen-5-ol
SMILES: C1=CC2=C(C=C1O)C(=CS2)CCN
Compound: (2S,3R,5S)-5-(6-aminopurin-9-yl)-2-methyl-3-oxolanol
SMILES: C[C@H]1[C@@H](C[C@H](O1)N2C=NC3=C2N=CN=C3N)O
Compound: 3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
SMILES: C1=CC(=C(C=C1CCNC(=O)CCN)O)O
Compound: 2-[2-methoxy-4,6-bis(phenylmethoxy)phenyl]acetic acid
SMILES: COC1=C(C(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)CC(=O)O
Compound: 3-(2-aminoethyl)-1H-indol-5-amine
SMILES: C1=CC2=C(C=C1N)C(=CN2)CCN
Compound: 3-[2-(4-aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILES: C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N)CCCC(=O)C5=CC=C(C=C5)F
Compound: LSM-37237
SMILES: CN(C)[NH2+][O-]
Compound: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-propanamine
SMILES: C1CC2=CC=CC=C2N(C3=CC=CC=C31)CCCN
Compound: 8-(2-aminoethyl)-2-naphthalenol
SMILES: C1=CC2=C(C=C(C=C2)O)C(=C1)CCN
Compound: (4R)-2-oxo-4-thiazolidinecarboxylic acid
SMILES: C1[C@H](NC(=O)S1)C(=O)O
Compound: 1,4-bis[2-(4-hydroxyphenyl)ethylamino]anthracene-9,10-dione
SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCC4=CC=C(C=C4)O)NCCC5=CC=C(C=C5)O
Compound: 5-methyltryptamine
SMILES: CC1=CC2=C(NC=C2CCN)C=C1
Compound: 2-(3,4,5-trimethoxyphenyl)acetic acid
SMILES: COC1=CC(=CC(=C1OC)OC)CC(=O)O
Compound: N-[2-(5,6-dimethoxy-1H-indol-3-yl)ethyl]acetamide
SMILES: CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OC
Compound: N-acetyldopamine
SMILES: CC(=O)NCCC1=CC(=C(C=C1)O)O
Compound: N-hydroxy-2-propylpentanamide
SMILES: CCCC(CCC)C(=O)NO
Compound: 11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
SMILES: CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O
Compound: N-(4-fluorophenyl)-N'-hydroxyoctanediamide
SMILES: C1=CC(=CC=C1NC(=O)CCCCCCC(=O)NO)F
Compound: 3-amino-4-(2-aminoethyl)phenol
SMILES: C1=CC(=C(C=C1O)N)CCN
Compound: 5-iodo-6-nitro-2-(1-piperazinyl)quinoline
SMILES: C1CN(CCN1)C2=NC3=C(C=C2)C(=C(C=C3)[N+](=O)[O-])I
Compound: (2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: C1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
Compound: LSM-37254
SMILES: C1=CC(=CC=C1C=NNC(=O)CCCCCC(=O)NO)C2=CN=CN=C2
Compound: 3-(2-chloro-7-hydroxy-10-phenothiazinyl)propyl-trimethylammonium
SMILES: C[N+](C)(C)CCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl
Compound: N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-5-iodo-2,3-dimethoxybenzamide
SMILES: CCN1CCC[C@H]1CNC(=O)C2=CC(=CC(=C2OC)OC)I
Compound: N-[2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide
SMILES: CC1=C(C2=CC(=C(C=C2N1)Cl)OC)CCNC(=O)C
Compound: 3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-2-propen-1-one
SMILES: CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O
Compound: 3-(2-aminoethyl)-1H-indol-6-ol 2-amino-3-methyl-4H-imidazol-5-one
SMILES: CN1CC(=O)N=C1N.C1=CC2=C(C=C1O)NC=C2CCN
Compound: 3-(2-aminoethyl)-7-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one
SMILES: CN1CC(=O)N=C1N.COC1=C2C(=CC(=C1)O)C(=CN2)CCN
Compound: 3-(2-aminoethyl)-6-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one
SMILES: CN1CC(=O)N=C1N.COC1=C(C=C2C(=C1)NC=C2CCN)O
Compound: 2-[4-(2-aminoethyl)-2-hydroxyphenoxy]ethyl-trimethylammonium 2-[5-(2-aminoethyl)-2-hydroxyphenoxy]ethyl-trimethylammonium
SMILES: C[N+](C)(C)CCOC1=C(C=C(C=C1)CCN)O.C[N+](C)(C)CCOC1=C(C=CC(=C1)CCN)O
Compound: 4-(2-aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol 5-(2-aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol
SMILES: CN(C)CCOC1=C(C=C(C=C1)CCN)O.CN(C)CCOC1=C(C=CC(=C1)CCN)O
Compound: 3-(2-aminoethyl)-1H-indol-4-ol 2-amino-3-methyl-4H-imidazol-5-one
SMILES: CN1CC(=O)N=C1N.C1=CC2=C(C(=C1)O)C(=CN2)CCN
Compound: lithium hydrochloride
SMILES: [LiH].Cl
Compound: 2-amino-3-methyl-4H-imidazol-5-one 2-(6-methoxy-1H-indol-3-yl)ethanamine
SMILES: CN1CC(=O)N=C1N.COC1=CC2=C(C=C1)C(=CN2)CCN
Compound: [(3aS,4R,9bS)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)OC)N([C@H]3CO)C
Compound: LSM-37268
SMILES: C1CC2COCC3=CN(CC[C@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3
Compound: [(3aR,4R,9bR)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@H]3CO)C
Compound: 7-[(3-chlorophenyl)methyl]-4-phenyl-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one
SMILES: C1CN2C(=CN=N2)COCC(NC(=O)C1C3=CC=CC=C3)CC4=CC(=CC=C4)Cl
Compound: [(3aR,4S,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)OC)N([C@@H]3CO)C
Compound: [(3aR,4S,9bR)-8-(1-cyclohexenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CCCCC5)N([C@@H]3CO)C
Compound: [(3aS,4S,9bS)-8-(1-cyclohexenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CCCCC5)N([C@@H]3CO)C
Compound: [(3aR,4R,9bR)-8-(1-cyclohexenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CCCCC5)N([C@H]3CO)C
Compound: [(3aR,4S,9bR)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@@H]3CO)C
Compound: [(3aS,4S,9bS)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@@H]3CO)C
Compound: 7-[(4-chlorophenyl)methyl]-4-phenyl-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one
SMILES: C1CN2C(=CN=N2)COCC(NC(=O)C1C3=CC=CC=C3)CC4=CC=C(C=C4)Cl
Compound: LSM-37278
SMILES: C1CC2COCC3=CN(CC[C@@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3
Compound: LSM-37279
SMILES: C1CC2COCC3=CN(CCCC(=O)N2C1)N=N3
Compound: [(3aS,4R,9bS)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@H]3CO)C
Compound: (1R,5S)-N-(2-fluorophenyl)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=CC=C5F
Compound: LSM-37282
SMILES: C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C
Compound: 3-[4-[(6R,7R,8S)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide
SMILES: CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CCC5
Compound: N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide
SMILES: C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO
Compound: N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide
SMILES: C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO
Compound: (6S,7S,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C
Compound: (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one
SMILES: CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br
Compound: (2S)-2-[(4S,5R)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
SMILES: CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=NC=C3)[C@@H](C)CO)C
Compound: N-[(3R,9R,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]-4-pyridinecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4
Compound: [(3aS,4R,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILES: COC1=CC=CC=C1CN2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@H]3CO
Compound: 1-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea
SMILES: C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl
Compound: N-[(3R,9R,10R)-12-[(2R)-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]-4-pyridinecarboxamide
SMILES: C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4
Compound: 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(2-pyridinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=N5)C(=O)COC)CO
Compound: 1-[(2S,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-[4-(4-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone
SMILES: CCC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)CC)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C
Compound: N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
SMILES: C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO
Compound: (2S,3R)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide
SMILES: C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO
Compound: [(1S)-1'-(cyclohexylmethyl)-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5CCCCC5)CO
Compound: (3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid
SMILES: CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)O
Compound: 1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(phenylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone
SMILES: CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=CC=CC=C5)C(=O)COC)CO