MonarchInit/C3PO huggingface dataset:
Compound: PC(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: OG-PC
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)([O-])=O
Compound: 19-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol
SMILES: O[C@]1([C@@]2(C[C@@]3([C@]4([C@]([C@H](O)C[C@]3(C1)[H])([C@@](CCC4)(COC(=O)CC(C)C)C)[H])C)CC2)[H])CO
Compound: PS(DiMe(11,3)/DiMe(11,5))
SMILES: P(OCC(OC(=O)CCCCCCCCCCC=1OC(=C(C1C)C)CCCCC)COC(=O)CCCCCCCCCCC=2OC(=C(C2C)C)CCC)(OCC(N)C(O)=O)(O)=O
Compound: DG(14:0/19:0/0:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)CO
Compound: PI(22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)=O
Compound: PS(15:0/22:1(13Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: Ganoweberianone A
SMILES: C[C@@](CC[C@@]([H])([C@@](C)(CO)O)OC([C@@](C)(CC(C[C@](C)([H])[C@]1(C[C@]([H])([C@@]2(C)C=3C(C[C@@]4([H])C(C)(C)C(CC[C@]4(C)C3C(C[C@]12C)=O)=O)=O)O)[H])=O)[H])=O)([H])[C@]5(CC[C@@]6(C)C7=CC[C@@]8([H])C(C)(C)C(CC[C@]8(C)C7=CC[C@]56C)=O)[H]
Compound: Geobarrettin B
SMILES: C1=C(C=C2C(=C1)C(=CN2)/C=C/3\NC(/C(/NC3=O)=C\CCNC(N)=N)=O)Br
Compound: Geobarrettin C
SMILES: C1=C(C=C2C(=C1)C(=CN2)C([N+](C)(C)C)=O)Br
Compound: barettin
SMILES: NC(=N)NCCC[C@@H]1NC(=O)\C(NC1=O)=C\C1=CNC2=C1C=CC(Br)=C2
Compound: 8,9-Dihydro-8-hydroxybarettin
SMILES: BrC1=CC=2NC=C(C(C3NC(=O)[C@@H](NC3=O)CCCNC(=N)N)O)C2C=C1
Compound: 6-bromoconicamin
SMILES: C[N+](C)(C)\C=C\C1=CNC2=C1C=CC(Br)=C2
Compound: 6-Bromo-8-hydroxyconicamin
SMILES: BrC1=CC=2NC=C(C(C([NH3+])=O)O)C2C=C1
Compound: L-6-bromohypaphorine
SMILES: BrC1=CC=2NC=C(C[C@@H]([NH3+])C([O-])=O)C2C=C1
Compound: cyclo(Pro-Arg)
SMILES: NC(=N)NCCCC1NC(=O)C2CCCN2C1=O
Compound: 4-2-Aminoethyl-morpholine
SMILES: O1CCN(CC1)CCN
Compound: 2-Amino-4-chlorobenzoic acid
SMILES: ClC1=CC(N)=C(C=C1)C(O)=O
Compound: 6-Amino-1,3-dihydroisobenzofuran-1-one
SMILES: O1CC2=C(C=C(N)C=C2)C1=O
Compound: 3-Aminomethylbenzoic acid methyl ester hydrochloride
SMILES: Cl.O(C(=O)C=1C=C(CN)C=CC1)C
Compound: 6-Amino-1,2,3,4-tetrahydronaphthalen-1-one
SMILES: O=C1CCCC2=C1C=CC(N)=C2
Compound: 2-Amino-5-hydroxypyrimidine
SMILES: OC=1C=NC(=NC1)N
Compound: 3-Amino-5-(tert-butyl)thiophene-2-carboxamide
SMILES: S1C(C(C)(C)C)=CC(N)=C1C(=O)N
Compound: 3-Amino-5-ethyl-1H-pyrazole
SMILES: N1N=C(N)C=C1CC
Compound: 4-Amino-3-(trifluoromethoxy)benzonitrile
SMILES: FC(F)(F)OC1=C(N)C=CC(=C1)C#N
Compound: 4-Amino-2-chloro-5-fluoropyrimidine
SMILES: ClC=1N=C(N)C(F)=CN1
Compound: 2-Amino-5-fluoropyridine
SMILES: FC=1C=CC(=NC1)N
Compound: 2-Amino-6-fluorobenzoic acid
SMILES: FC=1C(=C(N)C=CC1)C(O)=O
Compound: 2-Amino-1-methylbenzimidazole
SMILES: N1(C=2C(N=C1N)=CC=CC2)C
Compound: 2-Amino-5-methylthio-1,3,4-thiadiazole
SMILES: S1C(SC)=NN=C1N
Compound: 3-Acetyl-2,4-dimethylpyrrole
SMILES: O=C(C1=C(NC=C1C)C)C
Compound: 2-Anilinoethanol
SMILES: OCCNC1=CC=CC=C1
Compound: 3-Acetylbenzonitrile
SMILES: O=C(C=1C=C(C=CC1)C#N)C
Compound: 1-(4-Amino-2-hydroxyphenyl)ethan-1-one
SMILES: OC1=C(C=CC(N)=C1)C(=O)C
Compound: 1-Acetylpiperazine
SMILES: O=C(N1CCNCC1)C
Compound: 2-Acetyl-7-methoxybenzofuran
SMILES: O1C2=C(C=C1C(=O)C)C=CC=C2OC
Compound: 6-Amino-benzoxazole
SMILES: O1C2=C(N=C1)C=CC(N)=C2
Compound: 3-Amino-6-chloropyridine
SMILES: ClC1=NC=C(N)C=C1
Compound: 2-Amino-4-methylbenzoic acid
SMILES: OC(=O)C1=C(N)C=C(C=C1)C
Compound: 3A,6a-dimethylperhydropentalene-1,4-dione
SMILES: O=C1C2(C(CC1)(C(=O)CC2)C)C
Compound: 4-(2-Amino-1,3-thiazol-4-yl)phenol
SMILES: S1C=C(N=C1N)C2=CC=C(O)C=C2
Compound: 4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylic acid
SMILES: S1C(=C(C(=C1SC)C(=O)C)C)C(O)=O
Compound: 1-(2-Amino-4-hydroxy-3-propylphenyl)ethan-1-one
SMILES: OC1=C(CCC)C(N)=C(C=C1)C(=O)C
Compound: (3-Aminophenyl)(phenyl)methanone
SMILES: O=C(C1=CC(N)=CC=C1)C2=CC=CC=C2
Compound: 4-Amino-3-chlorobenzonitrile
SMILES: ClC1=C(N)C=CC(=C1)C#N
Compound: Aminopyrazine
SMILES: N1=C(N)C=NC=C1
Compound: 1-Benzothiophen-5-amine
SMILES: S1C2=C(C=C(N)C=C2)C=C1
Compound: Benzo[b]furan-3-ylacetic acid
SMILES: O1C=2C(C(CC(O)=O)=C1)=CC=CC2
Compound: 1-Benzothiophen-3-ylmethanol
SMILES: S1C=2C(C(=C1)CO)=CC=CC2
Compound: Benzo[d]isoxazol-3-ol
SMILES: O1NC(=O)C=2C1=CC=CC2
Compound: Benzo[b]thien-7-ylmethanol
SMILES: S1C=2C(=CC=CC2C=C1)CO
Compound: [1-Benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol
SMILES: S(C=1N(CC2=CC=CC=C2)C(CO)=CN1)C
Compound: 2-(Benzylthio)propanoic acid
SMILES: S(C(C)C(O)=O)CC1=CC=CC=C1
Compound: 2,1,3-Benzoxadiazole
SMILES: O1N=C2C(=N1)C=CC=C2
Compound: (2-Butyl-5-chloro-1H-imidazol-4-yl)methanol
SMILES: ClC=1N=C(NC1CO)CCCC
Compound: Butadiene sulfone
SMILES: S1(=O)(=O)CC=CC1
Compound: 4-Benzoylpyridine
SMILES: O=C(C1=CC=CC=C1)C2=CC=NC=C2
Compound: 2-Benzo[b]thiophen-3-ylacetic acid
SMILES: S1C=2C(C(CC(O)=O)=C1)=CC=CC2
Compound: (S)-4-BENZYL-2-OXAZOLIDINONE
SMILES: O1C[C@@H](NC1=O)CC2=CC=CC=C2
Compound: [3,5-Bis(methylsulfanyl)-4-isothiazolyl]methanol
SMILES: S1N=C(SC)C(=C1SC)CO
Compound: 4-(Benzyloxy)benzoic acid
SMILES: O(CC1=CC=CC=C1)C2=CC=C(C=C2)C(O)=O
Compound: Benzo[b]thiophen-2-yl(morpholino)methanone
SMILES: S1C(C(=O)N2CCOCC2)=CC=3C1=CC=CC3
Compound: 3-(1,3-Benzothiazol-2-ylthio)pentane-2,4-dione
SMILES: S(C(C(=O)C)C(=O)C)C=1SC=2C(N1)=CC=CC2
Compound: 2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile
SMILES: S(C=1OC=2C(N1)=CC=CC2)CC#N
Compound: 1,3-Benzothiazol-2-ylmethanol
SMILES: S1C=2C(N=C1CO)=CC=CC2
Compound: 1-Benzyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide
SMILES: I.S(C=1N(CCN1)CC2=CC=CC=C2)C
Compound: 1-Benzofuran-5-amine
SMILES: O1C2=C(C=C(N)C=C2)C=C1
Compound: Cis-3-chloroacrylic-acid
SMILES: Cl/C=C\C(O)=O
Compound: 3-Chloro-4-fluorobenzamide
SMILES: ClC=1C=C(C=CC1F)C(=O)N
Compound: 2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid
SMILES: ClC1=CC=2C(CC(O)=O)=CSC2C=C1
Compound: 6-Chloroimidazo[2,1-b][1,3]thiazole
SMILES: ClC=1N=C2SC=CN2C1
Compound: 3-(4-Chlorophenyl)-1H-pyrazol-5-amine
SMILES: ClC1=CC=C(C=2NN=C(N)C2)C=C1
Compound: 6-Chlorobenzo[d]isoxazol-3-ol
SMILES: ClC1=CC=2ONC(=O)C2C=C1
Compound: (2-Chloro-4-pyridinyl)methanol
SMILES: ClC1=NC=CC(CO)=C1
Compound: 4-Chlorothieno[2,3-d]pyrimidine
SMILES: ClC1=NC=NC=2SC=CC21
Compound: 3-(4-Chlorophenyl)propan-1-ol
SMILES: ClC1=CC=C(CCCO)C=C1
Compound: 3-Chloro-4-(pyridin-3-yl)-1,2,5-thiadiazole
SMILES: ClC1=NSN=C1C=2C=CC=NC2
Compound: 2-Cyano-5-fluoropyridine
SMILES: FC=1C=CC(=NC1)C#N
Compound: 4-Chlorofuro[3,2-c]pyridine
SMILES: ClC1=NC=CC=2OC=CC21
Compound: 6-Chloro-4-pyrimidinol
SMILES: ClC=1N=CNC(=O)C1
Compound: [3-Chloro-5-(trifluoromethyl)-2-pyridyl]methylamine hydrochloride
SMILES: ClC1=C(N=CC(=C1)C(F)(F)F)CN.Cl
Compound: 2-Chloro-6-methylisonicotinic acid
SMILES: ClC1=NC(=CC(=C1)C(O)=O)C
Compound: 3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
SMILES: ClC=1C=C(C=NC1C(=S)N)C(F)(F)F
Compound: 2-Chloro-4-(2-furyl)pyrimidine
SMILES: ClC=1N=C(C=2OC=CC2)C=CN1
Compound: 3-Chlorothieno[2,3-b]thiophene-2-carboxylic acid
SMILES: ClC=1C2=C(SC1C(O)=O)SC=C2
Compound: 3-Chloro-6-methylpyridazine
SMILES: ClC1=NN=C(C=C1)C
Compound: 5-Chloropyridazin-3(2H)-one
SMILES: ClC1=CC(=O)NN=C1
Compound: 3-Chloro-4-methoxyaniline
SMILES: ClC1=C(OC)C=CC(N)=C1
Compound: 1-(3-Chloro-2-hydroxyphenyl)ethan-1-one
SMILES: ClC=1C(O)=C(C=CC1)C(=O)C
Compound: 5-Chloropyridin-3-ol
SMILES: ClC=1C=C(O)C=NC1
Compound: Cis-1,2,3,6-Tetrahydrophthalimide
SMILES: O=C1NC(=O)[C@@]2([C@]1(CC=CC2)[H])[H]
Compound: 2-(4-Chloro-2-fluorophenyl)acetonitrile
SMILES: ClC1=CC(F)=C(CC#N)C=C1
Compound: 3-Chloro-5-(trifluoromethyl)benzene-1,2-diamine
SMILES: ClC=1C(N)=C(N)C=C(C1)C(F)(F)F
Compound: 2-Cyanophenol
SMILES: OC=1C(=CC=CC1)C#N
Compound: 2-Chloronicotinic acid
SMILES: ClC=1N=CC=CC1C(O)=O
Compound: 2-Chloro-4-(trifluoromethyl)aniline
SMILES: ClC=1C=C(C=CC1N)C(F)(F)F
Compound: 2-Chlorophenethyl alcohol
SMILES: ClC=1C(CCO)=CC=CC1
Compound: 5-Chlorothiophene-2-sulfonamide
SMILES: ClC=1SC(S(=O)(=O)N)=CC1
Compound: Chroman-6-carboxylic acid
SMILES: O1CCCC2=C1C=CC(=C2)C(O)=O
Compound: (S)-1-(4-Chlorophenyl)ethylamine
SMILES: ClC1=CC=C([C@@H](N)C)C=C1
Compound: 3-Cyanochromone
SMILES: O1C=2C(C(=O)C(=C1)C#N)=CC=CC2
Compound: (3-Chlorophenyl)methanol
SMILES: ClC=1C=C(CO)C=CC1
Compound: 3-Chloro-4-fluorophenol
SMILES: ClC=1C=C(O)C=CC1F
Compound: (2-Chloro-3,4-dimethoxyphenyl)methanol
SMILES: ClC1=C(C=CC(OC)=C1OC)CO
Compound: 2-Chloro-1,4-dimethoxybenzene
SMILES: ClC1=C(OC)C=CC(OC)=C1
Compound: 6-Chlorooxindole
SMILES: ClC1=CC=2NC(=O)CC2C=C1
Compound: 2-(2-Chloro-6-fluorobenzylthio)-4,5-dihydro-1H-imidazole hydrobromide
SMILES: Br.ClC=1C(CSC=2NCCN2)=C(F)C=CC1
Compound: 3-Chloro-5-(trifluoromethyl)pyridin-2-amine
SMILES: ClC=1C=C(C(F)(F)F)C=NC1N
Compound: Cyclopentan-1-one oxime
SMILES: ON=C1CCCC1
Compound: 5-(4-Chlorophenyl)-2-furoic acid
SMILES: ClC1=CC=C(C=2OC(=CC2)C(O)=O)C=C1
Compound: 1-(4-Chlorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethan-1-one
SMILES: ClC1=CC=C(C(=O)CSC=2N(C=CN2)C)C=C1
Compound: 3-Chloro-4-(isopropylsulfonyl)thiophene
SMILES: ClC=1C(S(=O)(=O)C(C)C)=CSC1
Compound: 3-(5-Chloro-2-thienyl)-1-methyl-4,5-dihydro-1H-pyrazole
SMILES: ClC=1SC(C2=NN(CC2)C)=CC1
Compound: 6-(4-Chlorophenyl)-2,3,4,5-tetrahydropyridazin-3-one
SMILES: ClC1=CC=C(C2=NNC(=O)CC2)C=C1
Compound: 6-Chloro-2,3-dimethylquinoxaline
SMILES: ClC1=CC2=NC(=C(N=C2C=C1)C)C
Compound: 2-(4-Chlorobenzyl)-6-methyl-2,3-dihydropyridazin-3-one
SMILES: ClC1=CC=C(CN2N=C(C=CC2=O)C)C=C1
Compound: 3-Chloroaniline hydrochloride
SMILES: ClC=1C=C(N)C=CC1.Cl
Compound: 2-[(2-Chlorobenzyl)thio]-4,5-dihydro-1H-imidazol-3-ium hydrochloride
SMILES: ClC=1C(CSC=2NCCN2)=CC=CC1.Cl
Compound: 1-Chloro-3-(methylsulfinyl)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
SMILES: ClC=1SC(S(=O)C)=C2C1CCCC2=O
Compound: 4-Chloro-3-(isopropylsulfonyl)-2-(methylthio)thiophene
SMILES: ClC=1C(S(=O)(=O)C(C)C)=C(SC1)SC
Compound: 2-Chloro-4-(trifluoromethyl)benzene-1-sulfonamide
SMILES: ClC1=C(S(=O)(=O)N)C=CC(=C1)C(F)(F)F
Compound: 2-(3-Chloro-2-fluorophenyl)-2,3-dihydroisothiazol-3-one
SMILES: ClC=1C(F)=C(N2SC=CC2=O)C=CC1
Compound: 2-(4-Chloro-2-methylphenoxy)pyridin-3-amine
SMILES: ClC1=CC(=C(OC=2N=CC=CC2N)C=C1)C
Compound: 3-(4-Chloroanilino)propanoic acid
SMILES: ClC1=CC=C(NCCC(O)=O)C=C1
Compound: 2-Chloro-6-(1H-imidazol-1-yl)benzonitrile
SMILES: ClC=1C(=C(N2C=CN=C2)C=CC1)C#N
Compound: 2-(2-Chlorophenoxy)ethylamine
SMILES: ClC=1C(OCCN)=CC=CC1
Compound: 4-Chloro-2-(trifluoromethoxy)aniline
SMILES: ClC1=CC(OC(F)(F)F)=C(N)C=C1
Compound: 6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILES: ClC=1N=C(C=C(C1)C(F)(F)F)C(O)=O
Compound: 3-(4-Chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole hydrobromide
SMILES: Br.ClC1=CC=C(C=2N3CCN=C3SC2)C=C1
Compound: 4-Chlorobenzonitrile
SMILES: ClC1=CC=C(C=C1)C#N
Compound: 5-Chloro-2-hydroxy-4,6-dimethylnicotinonitrile
SMILES: ClC=1C(=C(C(=O)NC1C)C#N)C
Compound: 2-(3-Chloro-4-fluorophenyl)-2,3-dihydroisothiazol-3-one
SMILES: ClC=1C=C(N2SC=CC2=O)C=CC1F
Compound: 5-[(2-Chloro-6-fluorobenzyl)thio]-1,3,4-thiadiazol-2-amine
SMILES: ClC=1C(CSC=2SC(=NN2)N)=C(F)C=CC1
Compound: 4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid
SMILES: S1C(SC)=C(C=C1C(O)=O)C#N
Compound: 3-[(4-Chlorophenyl)sulfonyl]propanenitrile
SMILES: ClC1=CC=C(S(=O)(=O)CCC#N)C=C1
Compound: 2-(4-Chlorobenzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
SMILES: ClC1=CC=C(CSC=2NCCCN2)C=C1.Cl
Compound: 6-Chloro-1-benzothiopyran-4-one 1,1-dioxide
SMILES: ClC1=CC2=C(S(=O)(=O)CCC2=O)C=C1
Compound: 2-(2-Chlorobenzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
SMILES: ClC=1C(CSC=2NCCCN2)=CC=CC1.Cl
Compound: 2-[(4-Chlorophenyl)thio]acetic acid
SMILES: ClC1=CC=C(SCC(O)=O)C=C1
Compound: Dehydro-proline
SMILES: OC(=O)[C@H]1NCC=C1
Compound: DL-threo-beta-Methylaspartate
SMILES: OC(=O)[C@H]([C@@H](N)C(O)=O)C
Compound: Dl-Indole-3-lactic-acid
SMILES: O[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O
Compound: 4-4-Dichlorobenzophenone
SMILES: ClC1=CC=C(C(=O)C2=CC=C(Cl)C=C2)C=C1
Compound: 2-[2,3-Di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: P(OCC[N+](C)(C)C)(OC[C@@H](OC(=O)CCCCC)COC(=O)CCCCC)(O)=O
Compound: 3,5-Dimethylpyrazin-2-amine
SMILES: N1=C(C(=NC=C1C)N)C
Compound: 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-one
SMILES: O1C2=C(OCC1)C=CC(=C2)C(=O)C
Compound: 2-aminohexano-6-lactam
SMILES: NC1CCCCNC1=O
Compound: (2,5-Dimethyl-1,3-oxazol-4-yl)methanol
SMILES: O1C(=C(N=C1C)CO)C
Compound: 1,3-Dimethoxy-2-(methylthio)benzene
SMILES: S(C1=C(OC)C=CC=C1OC)C
Compound: 3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILES: O1CCNC=2N=CC=CC12
Compound: 4-(3,4-Difluorophenyl)-1,3-thiazol-2-amine
SMILES: S1C=C(N=C1N)C2=CC(F)=C(F)C=C2
Compound: (2,6-Dichloro-4-pyridyl)methanol
SMILES: ClC1=NC(Cl)=CC(CO)=C1
Compound: 2,2-Dimethyl-N-(4-pyridinyl)propanamide
SMILES: O=C(NC1=CC=NC=C1)C(C)(C)C
Compound: 4,5-Dihydro-1,3-benzodioxine-6-amine
SMILES: O1C2=C(COC1)C=C(N)C=C2
Compound: {2-[3-(Dimethylamino)propoxy]phenyl}methanol
SMILES: O(CCCN(C)C)C=1C(=CC=CC1)CO
Compound: 3,3-Dimethylpiperidine hydrochloride
SMILES: Cl.N1CC(CCC1)(C)C
Compound: (2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine
SMILES: O1C(CC2=C1C(=CC=C2)CN)(C)C
Compound: DL-Pantolactone
SMILES: O1CC(C(O)C1=O)(C)C
Compound: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzonitrile
SMILES: N1(N=C(C=C1C)C)C2=CC=C(C=C2)C#N
Compound: 2-(2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid
SMILES: S1C(=C(N=C1C)CC(O)=O)C
Compound: 2,6-Dichloropyridin-3-amine
SMILES: ClC=1N=C(Cl)C=CC1N
Compound: 1,3-Dimethyl-1H-pyrazolo[3,4-b]pyridine
SMILES: N1(N=C(C2=C1N=CC=C2)C)C
Compound: 2-(3,5-Dichlorophenoxy)acetonitrile
SMILES: ClC1=CC(OCC#N)=CC(Cl)=C1
Compound: 3,4-Dihydro-2(1H)-quinolinone
SMILES: O=C1NC=2C(CC1)=CC=CC2
Compound: 1-(2,5-Dichloro-3-thienyl)ethan-1-one
SMILES: ClC=1SC(Cl)=CC1C(=O)C
Compound: 4,5-Dichloro-2-methyl-3(2H)-pyridazinone
SMILES: ClC=1C(=O)N(N=CC1Cl)C
Compound: 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid
SMILES: S1C(=C(N=C1C)C)C(O)=O
Compound: 2-[(2,4-Difluorophenyl)thio]acetonitrile
SMILES: S(C1=C(F)C=C(F)C=C1)CC#N
Compound: 4-[3-(Dimethylamino)propoxy]benzonitrile
SMILES: O(CCCN(C)C)C1=CC=C(C=C1)C#N
Compound: 2,5-Dimethylbenzothiazole
SMILES: S1C2=C(N=C1C)C=C(C=C2)C
Compound: 2,6-Dichloro-5-fluoro-3-pyridinecarbonitrile
SMILES: ClC1=NC(Cl)=C(F)C=C1C#N
Compound: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzylamine
SMILES: N1(N=C(C=C1C)C)C2=CC=C(C=C2)CN
Compound: 3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-methylpyridine
SMILES: O1CC(N=C1C2=C(C=CN=C2)C)(C)C
Compound: 2,2-Dimethyl-1-(2-thienyl)propan-1-one
SMILES: S1C(C(=O)C(C)(C)C)=CC=C1
Compound: 4-[2-(Dimethylamino)ethoxy]benzylamine
SMILES: O(CCN(C)C)C1=CC=C(C=C1)CN
Compound: 2,3-Dihydrobenzo[b]furan-5-ylmethylamine hydrochloride
SMILES: Cl.O1C2=C(CC1)C=C(C=C2)CN
Compound: 2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile
SMILES: S1C(=C2OCCOC2=C1)C#N
Compound: 2,4-Difluorobenzenesulfonamide
SMILES: S(=O)(=O)(N)C1=C(F)C=C(F)C=C1
Compound: 2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile
SMILES: FC=1C(=C(NCCCN(C)C)C=CC1)C#N
Compound: 2,6-Dichloronicotinic acid
SMILES: ClC=1N=C(Cl)C=CC1C(O)=O
Compound: (3,5-Dichlorophenyl)methanol
SMILES: ClC1=CC(=CC(Cl)=C1)CO
Compound: 3,4-Dimethylbenzamide
SMILES: O=C(N)C1=CC(=C(C=C1)C)C
Compound: heliamine hydrochloride
SMILES: Cl.COC1=C(OC)C=C2CNCCC2=C1
Compound: {3-[3-(Dimethylamino)propoxy]phenyl}methanol
SMILES: O(CCCN(C)C)C=1C=C(C=CC1)CO
Compound: 1,5-Dimethyl-1H-pyrrole-2-carbonitrile
SMILES: N1(C(=CC=C1C#N)C)C
Compound: 2-[(3,4-Dichlorophenyl)sulfonyl]acetonitrile
SMILES: ClC=1C=C(S(=O)(=O)CC#N)C=CC1Cl
Compound: 2,4-Di(3-pyridyl)-1,3-thiazole
SMILES: S1C(=NC(C=2C=CC=NC2)=C1)C=3C=CC=NC3
Compound: 2-aminopentanoic acid
SMILES: CCCC(N)C(O)=O
Compound: 1,3-Dihydrobenzo[c]isothiazol-3-one
SMILES: S1NC=2C(=CC=CC2)C1=O
Compound: 5,5-Dimethyl-1,3-thiazolane-4-carboxylic acid
SMILES: S1C(C(NC1)C(O)=O)(C)C
Compound: 4-(Dimethylamino)-3,5-difluorobenzamide
SMILES: FC1=C(N(C)C)C(F)=CC(=C1)C(=O)N
Compound: 1-(3,4-Difluorophenyl)ethan-1-one
SMILES: FC=1C=C(C=CC1F)C(=O)C
Compound: 2,3-Dimethylbenzamide
SMILES: O=C(N)C=1C(=C(C=CC1)C)C
Compound: 6,8-Difluoro-2-methylquinolin-4-ol
SMILES: FC=1C=2NC(=CC(=O)C2C=C(F)C1)C
Compound: 2,7-Dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILES: FC(F)(F)C1=NC=2N(N=C(C2)C)C(=C1)C
Compound: 1,4-Dihydrothieno[3,2-d]pyrimidin-4-one
SMILES: S1C2=C(NC=NC2=O)C=C1
Compound: 3-(Dimethylamino)-5-(trifluoromethyl)pyridine-2-carbothioamide
SMILES: S=C(N)C=1N=CC(=CC1N(C)C)C(F)(F)F
Compound: 3,5-Dichloro-1,2-dihydropyridin-2-one
SMILES: ClC=1C(=O)NC=C(Cl)C1
Compound: 3,4-Dihydro-2H-1,5-benzodioxepin-6-ylmethylamine hydrochloride
SMILES: Cl.O1C2=C(CN)C=CC=C2OCCC1
Compound: 3,4-Dichlorobenzamide
SMILES: ClC=1C=C(C=CC1Cl)C(=O)N
Compound: 4-(5,6-Dichloro-1H-benzimidazol-1-yl)butan-1-ol
SMILES: ClC=1C=C2N(CCCCO)C=NC2=CC1Cl
Compound: 2,6-Dimethyl-2,3,4,5-tetrahydropyridazin-3-one
SMILES: O=C1N(N=C(CC1)C)C
Compound: 4-[(Dimethylamino)methyl]-2,6-dimethylphenol hydrochloride
SMILES: Cl.OC1=C(C=C(CN(C)C)C=C1C)C
Compound: 3-[(1,1-Diethylprop-2-ynyl)amino]thiophene-2-carboxylic acid
SMILES: S1C(=C(NC(CC)(CC)C#C)C=C1)C(O)=O
Compound: 3,4-Dichlorobenzenesulfonamide
SMILES: ClC=1C=C(S(=O)(=O)N)C=CC1Cl
Compound: 2,5-Dichlorothiophene-3-sulfonamide
SMILES: ClC=1SC(Cl)=CC1S(=O)(=O)N
Compound: 3-(3,5-Dichloro-4-oxo-1,4-dihydropyridin-1-yl)propanenitrile
SMILES: ClC1=CN(CCC#N)C=C(Cl)C1=O
Compound: 6,7-Dihydro-4(5H)-benzofuranone
SMILES: O1C=2CCCC(=O)C2C=C1
Compound: 3,4-Dihydro-2H-1,4-benzoxazine
SMILES: O1CCNC=2C1=CC=CC2
Compound: 3,5-Dichloropyridazine
SMILES: ClC1=CC(Cl)=NN=C1
Compound: Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
SMILES: ClC=1SC(=C(N1)C)C(OCC)=O
Compound: 1-(3-Ethylphenyl)ethan-1-one
SMILES: O=C(C=1C=C(CC)C=CC1)C
Compound: Ethyl 3-(1,3-thiazol-2-yl)benzoate
SMILES: S1C(=NC=C1)C2=CC(=CC=C2)C(OCC)=O
Compound: 4-Ethyl hydrogen 1-methyl-1H-pyrazole-4,5-dicarboxylate
SMILES: O(C(=O)C1=C(N(N=C1)C)C(O)=O)CC
Compound: 2-(Ethylthio)nicotinic acid
SMILES: S(C=1N=CC=CC1C(O)=O)CC
Compound: 4-Ethoxy-3-methoxybenzyl alcohol
SMILES: O(C1=C(OC)C=C(C=C1)CO)CC
Compound: Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILES: O(C(=O)C=1NC(=CC1C)C)CC
Compound: Ethyl 3-chlorophenylacetate
SMILES: ClC=1C=C(CC(OCC)=O)C=CC1
Compound: Ethyl phenyl sulfone
SMILES: S(=O)(=O)(CC)C1=CC=CC=C1
Compound: 3-Ethylbenzonitrile
SMILES: N#CC=1C=C(CC)C=CC1
Compound: 5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILES: S(C=1N=C(NN1)C(F)(F)F)CC
Compound: Ethyl 4-acetyl-3-methyl-5-(methylthio)thiophene-2-carboxylate
SMILES: S1C(=C(C(=C1SC)C(=O)C)C)C(OCC)=O
Compound: 3-Ethyl-6-methyl-2-pyridinol
SMILES: O=C1NC(=CC=C1CC)C
Compound: Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILES: O(C(=O)C1=C(NC(=C1)C)C)CC
Compound: 5-(Ethylthio)-1,3,4-thiadiazol-2-amine
SMILES: S(CC)C=1SC(=NN1)N
Compound: Ethyl 3-thiopheneacetate
SMILES: S1C=C(CC(OCC)=O)C=C1
Compound: 1-Eth-1-ynyl-4-methoxybenzene
SMILES: O(C1=CC=C(C=C1)C#C)C
Compound: Ethyl 4-methoxyphenylacetate
SMILES: O(C(=O)CC1=CC=C(OC)C=C1)CC
Compound: 5-(2-Furyl)thiophene-2-carboxylic acid
SMILES: S1C(C=2OC=CC2)=CC=C1C(O)=O
Compound: 4-(2-Furyl)aniline
SMILES: O1C(C2=CC=C(N)C=C2)=CC=C1
Compound: (6-Fluoro-4H-1,3-benzodioxin-8-yl)methylamine hydrochloride
SMILES: Cl.FC1=CC2=C(OCOC2)C(CN)=C1
Compound: 4-Fluorobenzonitrile
SMILES: FC1=CC=C(C=C1)C#N
Compound: [3-(2-Furyl)phenyl]methylamine
SMILES: O1C(C=2C=C(CN)C=CC2)=CC=C1
Compound: [2-(2-Furyl)phenyl]methanol
SMILES: O1C(C=2C(=CC=CC2)CO)=CC=C1
Compound: [2-Fluoro-3-(hydroxymethyl)phenyl]methanol
SMILES: FC1=C(C=CC=C1CO)CO
Compound: 4-Fluoro-1-benzenecarbothioamide
SMILES: S=C(N)C1=CC=C(F)C=C1
Compound: 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
SMILES: FC(F)(F)C1=C(C(F)=NC=C1)C(O)=O
Compound: 1-(5-Fluoro-2-hydroxyphenyl)ethan-1-one
SMILES: FC1=CC(=C(O)C=C1)C(=O)C
Compound: 2-bromomaleylacetate
SMILES: [O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O
Compound: 4-(4-Fluorophenyl)-4-oxobutanoic acid
SMILES: FC1=CC=C(C(=O)CCC(O)=O)C=C1
Compound: 2-[(4-Fluorophenyl)thio]acetonitrile
SMILES: S(C1=CC=C(F)C=C1)CC#N
Compound: 3-(2-Furyl)aniline
SMILES: O1C(C2=CC(N)=CC=C2)=CC=C1
Compound: 5-Fluoro-4-thioxo-1,2,3,4-tetrahydropyrimidin-2-one
SMILES: SC=1NC(=O)N=CC1F
Compound: (3-Fluoropyrid-2-yl)methanol
SMILES: FC1=C(N=CC=C1)CO
Compound: 6-Fluoro-2-methylquinolin-4-ol
SMILES: FC1=CC2=C(NC(=CC2=O)C)C=C1
Compound: 5-(4-Fluorophenyl)cyclohexane-1,3-dione
SMILES: FC1=CC=C(C2CC(=O)CC(=O)C2)C=C1
Compound: 2-(4-Fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
SMILES: FC1=CC=C(N2N=C(CC2=O)C)C=C1
Compound: 6-Fluoro-1,2,3,4-tetrahydro-1lambda~6~-benzothiine-1,1,4-trione
SMILES: S1(=O)(=O)CCC(=O)C2=C1C=CC(F)=C2
Compound: 6-Fluoro-1,3-benzothiazol-2-amine
SMILES: S1C2=C(N=C1N)C=CC(F)=C2
Compound: 5-Fluoroindole-3-acetic acid
SMILES: FC1=CC=2C(=CNC2C=C1)CC(O)=O
Compound: 2H-chromene-3-carbothioamide
SMILES: S=C(N)C=1COC=2C(C1)=CC=CC2
Compound: 3-(1H-pyrrol-1-yl)propanenitrile
SMILES: N1(CCC#N)C=CC=C1
Compound: 3-(1H-pyrrol-1-yl)pyridine
SMILES: N1(C=2C=CC=NC2)C=CC=C1
Compound: 1H-benzimidazol-5-ylmethanol
SMILES: OCC1=CC=2NC=NC2C=C1
Compound: 1-(1H-pyrrol-3-yl)ethan-1-one
SMILES: O=C(C1=CNC=C1)C
Compound: 2-(1H-pyrazol-1-yl)aniline
SMILES: N1(N=CC=C1)C=2C(N)=CC=CC2
Compound: 4-(1H-imidazol-1-ylmethyl)benzonitrile
SMILES: N1(CC2=CC=C(C=C2)C#N)C=CN=C1
Compound: 1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride
SMILES: Cl.O=C(C=1NN=CC1)C
Compound: 4-(2-Hydroxyethyl)benzonitrile
SMILES: OCCC1=CC=C(C=C1)C#N
Compound: 2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
SMILES: S1C(C=2NC(=O)C(=C(C2)C(F)(F)F)C#N)=CC=C1
Compound: 1H-1lambda~6~-benzo[b]thiophene-1,1-dione
SMILES: S1(=O)(=O)C=2C(C=C1)=CC=CC2
Compound: 2-(Hydroxymethyl)-6-methylpyridin-3-ol
SMILES: OC1=C(N=C(C=C1)C)CO
Compound: 2-Hydroxy-4,6-dimethylnicotinonitrile
SMILES: O=C1NC(=CC(=C1C#N)C)C
Compound: 5-Hex-1-ynylnicotinic acid
SMILES: OC(=O)C=1C=C(C#CCCCC)C=NC1
Compound: 2-Hydroxy-4-methylpyridine
SMILES: O=C1NC=CC(=C1)C
Compound: 3-(1H-imidazol-1-ylmethyl)aniline
SMILES: N1(CC2=CC(N)=CC=C2)C=CN=C1
Compound: 3-(1H-pyrrol-1-yl)thiophene-2-carboxylic acid
SMILES: S1C(=C(N2C=CC=C2)C=C1)C(O)=O
Compound: 2-(4-Hydroxyphenyl)acetamide
SMILES: OC1=CC=C(CC(=O)N)C=C1
Compound: 2-(1H-pyrazol-1-yl)benzonitrile
SMILES: N1(N=CC=C1)C=2C(=CC=CC2)C#N
Compound: 1H-pyrrolo[2,3-b]pyridine
SMILES: N1C=2N=CC=CC2C=C1
Compound: 5H-indeno[1,2-b]pyridine
SMILES: N=1C2=C(CC=3C2=CC=CC3)C=CC1
Compound: 3-[(2-Hydroxyethyl)thio]-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
SMILES: S1C(=C2CC(CC(=O)C2=C1SCCO)(C)C)C#N
Compound: 4-Hydroxy-3,5-dimethylbenzonitrile
SMILES: OC1=C(C=C(C=C1C)C#N)C
Compound: 4-Hydroxy-2,3,6-trimethylphenyl acetate
SMILES: O(C1=C(C(=C(O)C=C1C)C)C)C(=O)C
Compound: 3-(1H-imidazol-1-yl)propylamine
SMILES: N1(CCCN)C=CN=C1
Compound: 2-[2-(1H-pyrrol-1-yl)ethyl]pyridine
SMILES: N1(CCC=2N=CC=CC2)C=CC=C1
Compound: 2-(1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine
SMILES: FC(F)(F)C=1C=CC(N2C=CN=C2)=NC1
Compound: 2-[(2-Hydroxyethyl)anilino]ethan-1-ol
SMILES: OCCN(CCO)C1=CC=CC=C1
Compound: 2-[1-(1H-imidazol-1-yl)vinyl]phenol
SMILES: OC=1C(C(N2C=CN=C2)=C)=CC=CC1
Compound: Imidazo[1,2-a]pyridin-6-ylmethanol
SMILES: OCC1=CN2C(=NC=C2)C=C1
Compound: Imidazo[2,1-b]thiazol-6-ylmethanol
SMILES: S1C=2N(C=C(N2)CO)C=C1
Compound: 2-Isopropyl-1H-benzo[d]imidazole
SMILES: N1C(=NC=2C1=CC=CC2)C(C)C
Compound: 3-Isoquinolinecarbonitrile
SMILES: N1=CC=2C(=CC=CC2)C=C1C#N
Compound: 1,4Lambda~6~-oxathiane-4,4-dione
SMILES: S1(=O)(=O)CCOCC1
Compound: Methyl-sinapate
SMILES: O(C1=CC(=CC(OC)=C1O)/C=C/C(OC)=O)C
Compound: 5-Methoxy-DL-tryptophan
SMILES: O(C1=CC=2C(CC(N)C(O)=O)=CNC2C=C1)C
Compound: 5-Methyl-2-thiophenecarboxylic acid
SMILES: S1C(=CC=C1C(O)=O)C
Compound: 1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol
SMILES: FC(F)(F)C=1N(NC(=O)C1)C
Compound: 4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILES: S1C2=C(N(C(=C2)C(O)=O)C)C=C1
Compound: 2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol
SMILES: O1C(=C(N=C1C2=CC=CC=C2)CCO)C
Compound: (2-Methyl-2H-indazol-3-yl)methanol
SMILES: OCC=1N(N=C2C1C=CC=C2)C
Compound: 5-Methyl-2-phenyl-3-furoic acid
SMILES: O1C(=C(C=C1C)C(O)=O)C2=CC=CC=C2
Compound: {4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methanol
SMILES: OCC1=CC=C(CN2CCN(CC2)C)C=C1
Compound: 2-(2-Methyl-1,3-thiazol-4-yl)acetic acid
SMILES: S1C(=NC(CC(O)=O)=C1)C
Compound: 4-Methylthiophene-2-carboxamide
SMILES: S1C(=CC(=C1)C)C(=O)N
Compound: 4-[(2-Methyl-1,3-thiazol-4-yl)methoxy]benzonitrile
SMILES: S1C(=NC(COC2=CC=C(C=C2)C#N)=C1)C
Compound: (1-Methyl-5-phenyl-1H-pyrazol-3-yl)methanol
SMILES: OCC1=NN(C(C2=CC=CC=C2)=C1)C
Compound: 3-Methylpicolinic acid
SMILES: OC(=O)C=1N=CC=CC1C
Compound: Methyl 2-cyanobenzoate
SMILES: O(C(=O)C=1C(=CC=CC1)C#N)C
Compound: Methyl 3-chloro-4-methylthiophene-2-carboxylate
SMILES: ClC=1C(=CSC1C(OC)=O)C
Compound: Methyl 1,3-thiazolane-2-carboxylate hydrochloride
SMILES: Cl.S1[C@H](NCC1)C(OC)=O
Compound: 5-Methyl-2-pyridinol
SMILES: O=C1NC=C(C=C1)C
Compound: 6-Methyl-4-piperazino-2-(trifluoromethyl)quinoline
SMILES: FC(F)(F)C1=NC2=C(C(N3CCNCC3)=C1)C=C(C=C2)C
Compound: 2-Methoxypyridin-3-amine
SMILES: O(C=1N=CC=CC1N)C
Compound: Methyl 5-chloro-2-hydroxybenzoate
SMILES: ClC1=CC(=C(O)C=C1)C(OC)=O
Compound: 5-(4-Methylphenyl)-1,3-oxazole
SMILES: O1C(C2=CC=C(C=C2)C)=CN=C1
Compound: Methyl 2-(trifluoromethoxy)benzoate
SMILES: FC(F)(F)OC=1C(=CC=CC1)C(OC)=O
Compound: (1-Methyl-1H-imidazol-4-yl)methylamine
SMILES: N1(C=C(N=C1)CN)C
Compound: 4-Methoxythiophene-3-carboxylic acid
SMILES: S1C=C(C(OC)=C1)C(O)=O
Compound: 3-(2-Methyl-1H-imidazol-1-yl)propanenitrile
SMILES: N1(CCC#N)C(=NC=C1)C
Compound: 1-Methyl-1H-imidazole-4-carbonitrile
SMILES: N1(C=C(N=C1)C#N)C
Compound: 4-Methyl-thiazole-5-carboxylic acid
SMILES: S1C(=C(N=C1)C)C(O)=O
Compound: 5-Methyl-1,3,4-thiadiazol-2-amine
SMILES: S1C(=NN=C1N)C
Compound: 6-Methoxypyridine-3-carbothioamide
SMILES: S=C(N)C=1C=CC(OC)=NC1
Compound: (2-Methyl-1,3-thiazol-4-yl)methylamine
SMILES: S1C(=NC(CN)=C1)C
Compound: 5-Methyl-3-isoxazolecarbonitrile
SMILES: O1N=C(C=C1C)C#N
Compound: 3-(1-Methyl-1H-pyrazol-3-yl)aniline
SMILES: N1(N=C(C2=CC(N)=CC=C2)C=C1)C
Compound: {2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol
SMILES: FC(F)(F)C1=NN(C(C=2C(=CC=CC2)CO)=C1)C
Compound: 1-Methyl-1H-indole-4-carbonitrile
SMILES: N1(C=2C(C=C1)=C(C=CC2)C#N)C
Compound: 3-(2-Methyl-1H-imidazol-1-yl)benzylamine
SMILES: N1(C=2C=C(CN)C=CC2)C(=NC=C1)C
Compound: 4-(1-Methyl-1H-pyrazol-3-yl)aniline
SMILES: N1(N=C(C2=CC=C(N)C=C2)C=C1)C
Compound: 3-(2-Methyl-1H-imidazol-1-yl)aniline
SMILES: N1(C=2C=C(N)C=CC2)C(=NC=C1)C
Compound: (4-Methyl-2-pyrid-4-yl-1,3-thiazol-5-yl)methanol
SMILES: S1C(=C(N=C1C2=CC=NC=C2)C)CO
Compound: 7-Methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILES: N1CCCC2=C1N=C(C=C2)C
Compound: 4-Morpholinobenzonitrile
SMILES: O1CCN(CC1)C2=CC=C(C=C2)C#N
Compound: 5-Methyl-2-(trifluoromethyl)-3-furamide
SMILES: FC(F)(F)C=1OC(=CC1C(=O)N)C
Compound: 2-Methyl-1H-benzo[d]imidazole
SMILES: N1C=2C(N=C1C)=CC=CC2
Compound: 6-Methylquinoxaline
SMILES: N1=C2C(=NC=C1)C=CC(=C2)C
Compound: 2-(4-Methoxyphenoxy)ethanethioamide
SMILES: S=C(N)COC1=CC=C(OC)C=C1
Compound: 4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
SMILES: O1CCN(C2=C1C=C(C=C2)C#N)C
Compound: 3-Methoxythiophene-2-carboxamide
SMILES: S1C(=C(OC)C=C1)C(=O)N
Compound: Methyl 4-(trifluoromethyl)nicotinate
SMILES: FC(F)(F)C1=C(C=NC=C1)C(OC)=O
Compound: 4-Methyl-2,1,3-benzoxadiazole
SMILES: O1N=C2C(=CC=CC2=N1)C
Compound: 3-Methoxyphenethyl alcohol
SMILES: O(C=1C=C(CCO)C=CC1)C
Compound: 3-Methyl-2-furoic acid
SMILES: O1C(=C(C=C1)C)C(O)=O
Compound: 2-Methoxy-6-(2,2,2-trifluoroethoxy)benzonitrile
SMILES: FC(F)(F)COC=1C(=C(OC)C=CC1)C#N
Compound: Methyl 3-cyanobenzoate
SMILES: O(C(=O)C=1C=C(C=CC1)C#N)C
Compound: 2-Methyl-5-phenyl-3-furoic acid
SMILES: O1C(C2=CC=CC=C2)=CC(=C1C)C(O)=O
Compound: 2-(3-Methoxyphenyl)acetonitrile
SMILES: O(C=1C=C(C=CC1)CC#N)C
Compound: 4alpha-methylzymosterol
SMILES: [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C
Compound: 2-(Methoxymethyl)-1-methyl-1H-benzimidazole
SMILES: O(CC=1N(C=2C(N1)=CC=CC2)C)C
Compound: 8-Methyl-1,2,3,4-tetrahydroquinoline
SMILES: N1CCCC=2C1=C(C=CC2)C
Compound: 3-Methyl-5-phenyl-1,2,4-thiadiazole
SMILES: S1N=C(N=C1C2=CC=CC=C2)C
Compound: 2-[(4-Methylphenyl)thio]nicotinic acid
SMILES: S(C1=CC=C(C=C1)C)C=2N=CC=CC2C(O)=O
Compound: 2-Methoxy-5-methylphenol
SMILES: O(C1=C(O)C=C(C=C1)C)C
Compound: 2-(Methylthio)nicotinic acid
SMILES: S(C=1N=CC=CC1C(O)=O)C
Compound: Methyl 3-amino-4-methylbenzoate
SMILES: O(C(=O)C1=CC(N)=C(C=C1)C)C
Compound: Methyl 4-methoxythiophene-3-carboxylate
SMILES: S1C=C(C(OC)=C1)C(OC)=O
Compound: 7-Methylindan-4-ol
SMILES: OC1=C2CCCC2=C(C=C1)C
Compound: 2-(Methylthio)-1,3-benzothiazol-6-amine
SMILES: S1C2=C(N=C1SC)C=CC(N)=C2
Compound: 5-Methyl-2,1,3-benzothiadiazole
SMILES: S1N=C2C(=N1)C=CC(=C2)C
Compound: 7-Methyl-2,3-dihydro-1H-inden-4-yl acetate
SMILES: O(C1=C2CCCC2=C(C=C1)C)C(=O)C
Compound: 4-Methoxybenzamide
SMILES: O(C1=CC=C(C=C1)C(=O)N)C
Compound: 6-Methoxy-1-tetralone
SMILES: O=C1CCCC2=C1C=CC(OC)=C2
Compound: (1-Methyl-1H-imidazol-2-yl)methanol
SMILES: OCC=1N(C=CN1)C
Compound: 2-Methoxy-5-(trifluoromethyl)aniline
SMILES: FC(F)(F)C1=CC(N)=C(OC)C=C1
Compound: 1-Methyl-2-pyridone
SMILES: O=C1N(C=CC=C1)C
Compound: 1-Methyl-6,7-diethoxy-3,4-dihydroisoquinoline
SMILES: O(C=1C=C2CCN=C(C2=CC1OCC)C)CC
Compound: 3-Methylbenzofuran-2-carboxylic acid
SMILES: O1C=2C(C(=C1C(O)=O)C)=CC=CC2
Compound: Methyl 2-aminothiophene-3-carboxylate
SMILES: S1C(N)=C(C=C1)C(OC)=O
Compound: Methyl 5-amino-1-benzothiophene-2-carboxylate
SMILES: S1C2=C(C=C1C(OC)=O)C=C(N)C=C2
Compound: 3-(2-Methyl-1,3-thiazol-4-yl)aniline
SMILES: S1C=C(N=C1C)C2=CC(N)=CC=C2
Compound: 3-Morpholin-4-ylaniline
SMILES: O1CCN(CC1)C=2C=C(N)C=CC2
Compound: Methyl 4-acetylbenzoate
SMILES: O(C(=O)C1=CC=C(C=C1)C(=O)C)C
Compound: Methyl 3-amino-4-methylthiophene-2-carboxylate
SMILES: S1C(=C(N)C(=C1)C)C(OC)=O
Compound: Methyl 2-(phenylthio)acetate
SMILES: S(C1=CC=CC=C1)CC(OC)=O
Compound: (1-Methyl-3-phenyl-1H-pyrazol-5-yl)methanol
SMILES: OCC=1N(N=C(C1)C2=CC=CC=C2)C
Compound: Methyl indole-5-carboxylate
SMILES: O(C(=O)C1=CC2=C(NC=C2)C=C1)C
Compound: 4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
SMILES: O=C1NC=2C(NC(C1)C)=CC=CC2
Compound: Methyl 2-(methylthio)benzoate
SMILES: S(C=1C(=CC=CC1)C(OC)=O)C
Compound: 3-Methyl-1,2-dihydropyridin-2-one
SMILES: O=C1NC=CC=C1C
Compound: Methyl 3-aminobenzoate
SMILES: O(C(=O)C1=CC(N)=CC=C1)C
Compound: 7-Methoxy-3,4-dihydro-1(2H)-naphthalenone
SMILES: O=C1CCCC2=C1C=C(OC)C=C2
Compound: 7-Methyl-3,4-dihydrothieno[3,2-d]pyrimidin-4-one
SMILES: S1C2=C(N=CNC2=O)C(=C1)C
Compound: 2-Methyl-5-(2-thienyl)-3-furoic acid
SMILES: S1C(C=2OC(=C(C2)C(O)=O)C)=CC=C1
Compound: 3-Methyl-5-(trifluoromethyl)-1H-pyrazole
SMILES: FC(F)(F)C1=NNC(=C1)C
Compound: 2-(Methylthio)-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole
SMILES: S1C(N2C=CC=C2)=NN=C1SC
Compound: 5-Methyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one
SMILES: S1C(C2=NNC(=O)CC2C)=CC=C1
Compound: 1-Methyl-1,3-dihydrobenzo[c]isothiazol-3-one
SMILES: S1N(C=2C(C1=O)=CC=CC2)C
Compound: 2-Methyl-6-phenyl-2,3-dihydropyridazin-3-one
SMILES: O=C1N(N=C(C2=CC=CC=C2)C=C1)C
Compound: 2-Methyl-5-(1H-pyrrol-1-yl)-1,3,4-thiadiazole
SMILES: S1C(N2C=CC=C2)=NN=C1C
Compound: 6-Methyl-2-phenyl-2,3,4,5-tetrahydropyridazin-3-one
SMILES: O=C1N(N=C(CC1)C)C2=CC=CC=C2
Compound: 2-Methyl-6-(trifluoromethyl)nicotinonitrile
SMILES: FC(F)(F)C1=NC(=C(C=C1)C#N)C
Compound: 3-Methyl-7,8-dihydroquinolin-5(6H)-one hydrochloride
SMILES: Cl.O=C1CCCC=2N=CC(=CC21)C
Compound: 3-Methoxyaniline
SMILES: O(C=1C=C(N)C=CC1)C
Compound: 5-Methoxy-2-methyl-1H-indole
SMILES: O(C1=CC2=C(NC(=C2)C)C=C1)C
Compound: 2-Methyl-4-(methylthio)quinoline
SMILES: S(C=1C=2C(N=C(C1)C)=CC=CC2)C
Compound: 2-(Methylthio)-4-(3-pyridyl)pyrimidine
SMILES: S(C=1N=C(C=2C=CC=NC2)C=CN1)C
Compound: Methyl 2-[(2-methyl-4-quinolyl)thio]acetate
SMILES: S(C=1C=2C(N=C(C1)C)=CC=CC2)CC(OC)=O
Compound: Methyl 1H-pyrrole-2-carboxylate
SMILES: O(C(=O)C=1NC=CC1)C
Compound: 6-Methoxypyridin-3-amine
SMILES: O(C1=NC=C(N)C=C1)C
Compound: 2-(Methylthio)-4,5-dihydro-1H-imidazole hydrobromide
SMILES: Br.S(C=1NCCN1)C
Compound: 6-Methyl-2-phenylpyrimidin-4-ol
SMILES: O=C1NC(=NC(=C1)C)C2=CC=CC=C2
Compound: 6-Methyl-2,3-dihydro-1,3-benzoxazole-2-thione
SMILES: SC=1OC2=C(N1)C=CC(=C2)C
Compound: 2-Methyl-4-(4-methylphenyl)-1,3-thiazole
SMILES: S1C=C(N=C1C)C2=CC=C(C=C2)C
Compound: 2-(Methylthio)aniline
SMILES: S(C=1C(N)=CC=CC1)C
Compound: 3-(2-Methoxyphenyl)propanoic acid
SMILES: O(C=1C(CCC(O)=O)=CC=CC1)C
Compound: 2-Methyl-1,3-thiazole-4-carbonitrile
SMILES: S1C(=NC(=C1)C#N)C
Compound: 6-Methyl-2,3,4,5-tetrahydropyridazin-3-one
SMILES: O=C1NN=C(CC1)C
Compound: Methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate
SMILES: OC(C)(C)C#CC1=CC=C(C=C1)C(OC)=O
Compound: Methyl 3-(4-chloroanilino)propanoate
SMILES: ClC1=CC=C(NCCC(OC)=O)C=C1
Compound: 6-Methyl-2-(4-methylbenzyl)-2,3-dihydropyridazin-3-one
SMILES: O=C1N(N=C(C=C1)C)CC2=CC=C(C=C2)C
Compound: 4-(Methylsulfonyl)benzonitrile
SMILES: S(=O)(=O)(C1=CC=C(C=C1)C#N)C
Compound: [5-Methyl-2-(trifluoromethyl)-3-furyl]methylamine
SMILES: FC(F)(F)C=1OC(=CC1CN)C
Compound: (1-Methyl-1H-indol-5-yl)methylamine
SMILES: N1(C2=C(C=C(C=C2)CN)C=C1)C
Compound: (3-Methyl-3-oxetanyl)methanol
SMILES: O1CC(C1)(CO)C
Compound: (5-Methylthien-2-yl)methylamine hydrochloride
SMILES: Cl.S1C(CN)=CC=C1C
Compound: 1-Methyl-2-imidazolidinethione
SMILES: S=C1N(CCN1)C
Compound: (2-Methyl-3-furyl)methylamine
SMILES: O1C(=C(CN)C=C1)C
Compound: N-2-furoyl-glycine-methyl-ester
SMILES: O1C(C(=O)NCC(OC)=O)=CC=C1
Compound: N-methyl-L-aspartic-acid
SMILES: OC(=O)[C@@H](NC)CC(O)=O
Compound: N-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-methylamine
SMILES: S1C(=C2OCCOC2=C1)CNC
Compound: N-methyl-4-(1H-pyrazol-1-ylmethyl)benzylamine
SMILES: N1(N=CC=C1)CC2=CC=C(CNC)C=C2
Compound: N-methyl-(3-methoxythien-2-yl)methylamine
SMILES: S1C(CNC)=C(OC)C=C1
Compound: N,N,1,2-tetramethyl-1H-imidazole-4-sulfonamide
SMILES: S(=O)(=O)(N(C)C)C=1N=C(N(C1)C)C
Compound: N-(2-methoxyphenyl)thiourea
SMILES: S=C(NC=1C(OC)=CC=CC1)N
Compound: N1-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide
SMILES: O=C1CCC2=C1C=CC(NC(=O)C)=C2
Compound: N-methyl-N-phenylthiourea
SMILES: S=C(N(C1=CC=CC=C1)C)N
Compound: N-methyl-N-(3-pyridylmethyl)amine
SMILES: N(CC=1C=CC=NC1)C
Compound: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine
SMILES: N1(C=2C(N=C1CNC)=CC=CC2)C
Compound: N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]amine
SMILES: N1(C2=C(C=CC(=C2)CNC)C=C1)C
Compound: N-methyl-[6-(2-furyl)pyrid-3-yl]methylamine
SMILES: O1C(C2=NC=C(CNC)C=C2)=CC=C1
Compound: N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine
SMILES: S1CCN(CC1)C2=NC=CC(=C2)CNC
Compound: N-methyl-(5-pyrid-4-ylthien-2-yl)methylamine
SMILES: S1C(CNC)=CC=C1C2=CC=NC=C2
Compound: N-BOC-3-Pyrroline
SMILES: O(C(C)(C)C)C(=O)N1CC=CC1
Compound: N-pyridin-3-ylacetamide
SMILES: O=C(NC=1C=CC=NC1)C
Compound: N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine
SMILES: N(C=1C=2C(N(C)C)=CC=CC2C=CC1)(C)C
Compound: N1-[3-(ethylamino)-4-methylphenyl]acetamide
SMILES: O=C(NC1=CC(NCC)=C(C=C1)C)C
Compound: N2-[2-(tert-butylthio)ethyl]thiophene-2-carboxamide
SMILES: S(C(C)(C)C)CCNC(=O)C=1SC=CC1
Compound: N-methyl-N-(4-thien-2-ylbenzyl)amine
SMILES: S1C(C2=CC=C(CNC)C=C2)=CC=C1
Compound: N1-(4-cyanophenyl)acetamide
SMILES: O=C(NC1=CC=C(C=C1)C#N)C
Compound: N-(1-benzothien-2-ylmethyl)-N-methylamine hydrochloride
SMILES: Cl.S1C(=CC=2C1=CC=CC2)CNC
Compound: N-Methylbenzothiazole-2-thione
SMILES: S1C=2C(N(C1=S)C)=CC=CC2
Compound: 1-Nitroso-2-naphthol
SMILES: OC1=C(N=O)C=2C(C=C1)=CC=CC2
Compound: N1-[4-(allyloxy)phenyl]acetamide
SMILES: O(C1=CC=C(NC(=O)C)C=C1)CC=C
Compound: N-methyl-N-(3-pyridin-4-ylbenzyl)amine
SMILES: N(CC1=CC(C2=CC=NC=C2)=CC=C1)C
Compound: N-(4-chlorobenzyl)-N-methylamine
SMILES: ClC1=CC=C(CNC)C=C1
Compound: N-{[5-(2-furyl)thien-2-yl]methyl}-N-methylamine
SMILES: S1C(CNC)=CC=C1C=2OC=CC2
Compound: N-Benzylethanolamine
SMILES: OCCNCC1=CC=CC=C1
Compound: N-methyl-N-(4-pyrimidin-5-ylbenzyl)amine
SMILES: N(CC1=CC=C(C=C1)C=2C=NC=NC2)C
Compound: 2-chloro-3-oxoadipic acid
SMILES: OC(=O)CCC(=O)C(C(O)=O)Cl
Compound: N-(4-pyridyl)thiourea
SMILES: S=C(NC1=CC=NC=C1)N
Compound: N-methyl-4-pyrimidin-2-ylbenzylamine
SMILES: N(CC1=CC=C(C=C1)C=2N=CC=CN2)C
Compound: N-(4-fluorobenzyl)urea
SMILES: FC1=CC=C(CNC(=O)N)C=C1
Compound: N-(4-chlorophenethyl)hydrazine-1-carbothioamide
SMILES: ClC1=CC=C(CCNC(=S)NN)C=C1
Compound: N-isopropyl-4-(trifluoromethyl)pyrimidin-2-amine
SMILES: FC(F)(F)C1=NC(NC(C)C)=NC=C1
Compound: N-(2,6-dichlorobenzyl)acetamide
SMILES: ClC1=C(CNC(=O)C)C(Cl)=CC=C1
Compound: N1-(3-fluorophenyl)hydrazine-1-carbothioamide
SMILES: S=C(NC1=CC(F)=CC=C1)NN
Compound: N4-isopropyl-7-methylthieno[3,2-d]pyrimidin-4-amine
SMILES: S1C=2C(NC(C)C)=NC=NC2C(=C1)C
Compound: N-{2-[(4-chlorobenzyl)thio]ethyl}-2-furamide
SMILES: ClC1=CC=C(CSCCNC(=O)C=2OC=CC2)C=C1
Compound: N2-[2-(4-pyridyl)ethyl]thiophene-2-carboxamide
SMILES: S1C(C(=O)NCCC2=CC=NC=C2)=CC=C1
Compound: N2-phenyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
SMILES: S1C(CN=C1NC2=CC=CC=C2)C
Compound: N'-methyl-N,N-diphenylurea
SMILES: O=C(N(C1=CC=CC=C1)C2=CC=CC=C2)NC
Compound: N1-(2,4-difluorophenyl)acetamide
SMILES: FC1=C(NC(=O)C)C=CC(F)=C1
Compound: N1-(2-cyano-4,6-difluorophenyl)acetamide
SMILES: FC=1C(NC(=O)C)=C(C=C(F)C1)C#N
Compound: N-(2-thienylmethyl)hydrazine-1-carbothioamide
SMILES: S1C(CNC(=S)NN)=CC=C1
Compound: N-phenethyl-2-furamide
SMILES: O1C(C(=O)NCCC2=CC=CC=C2)=CC=C1
Compound: N-(4-chlorobenzyl)methanesulfonamide
SMILES: ClC1=CC=C(CNS(=O)(=O)C)C=C1
Compound: N1,N1-diethyl-4-methylbenzene-1-sulfonamide
SMILES: S(=O)(=O)(N(CC)CC)C1=CC=C(C=C1)C
Compound: N-(4-fluorobenzyl)-2,2-dimethylhydrazine-1-carbothioamide
SMILES: S=C(NCC1=CC=C(F)C=C1)NN(C)C
Compound: N1-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILES: S1C(NC(=O)C)=NC(=C1)C
Compound: N-(2-furylmethyl)thiourea
SMILES: S=C(NCC=1OC=CC1)N
Compound: N4-(4-fluorophenyl)isonicotinamide
SMILES: FC1=CC=C(NC(=O)C2=CC=NC=C2)C=C1
Compound: N1-(2-thienylmethyl)benzene-1-sulfonamide
SMILES: S(=O)(=O)(NCC=1SC=CC1)C2=CC=CC=C2
Compound: N-(2-furylmethyl)-N'-isobutylthiourea
SMILES: S=C(NCC(C)C)NCC=1OC=CC1
Compound: N1,N1,4-trimethylbenzene-1-sulfonamide
SMILES: S(=O)(=O)(N(C)C)C1=CC=C(C=C1)C
Compound: N-(4-chlorophenyl)methanesulfonamide
SMILES: ClC1=CC=C(NS(=O)(=O)C)C=C1
Compound: N-(4-fluorobenzyl)-4-hydroxybutanamide
SMILES: FC1=CC=C(CNC(=O)CCCO)C=C1
Compound: N-{[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}-N-methylamine
SMILES: ClC=1C=C(C=2SC=C(N2)CNC)C=CC1
Compound: N1,N1-diethyl-2-(4-pyridyl)ethan-1-amine
SMILES: N(CCC1=CC=NC=C1)(CC)CC
Compound: N,N-dimethyl-N'-phenylthiourea
SMILES: S=C(N(C)C)NC1=CC=CC=C1
Compound: propachlor
SMILES: CC(C)N(C(=O)CCl)c1ccccc1
Compound: N4-(2-chloro-6-methylphenyl)-4-morpholinecarbothioamide
SMILES: ClC=1C(NC(=S)N2CCOCC2)=C(C=CC1)C
Compound: N3-ethyl-2,5-dichlorothiophene-3-sulfonamide
SMILES: ClC=1SC(Cl)=CC1S(=O)(=O)NCC
Compound: N1-(2,6-diethylphenyl)hydrazine-1-carbothioamide
SMILES: S/C(=N\C1=C(CC)C=CC=C1CC)/NN
Compound: N1-(2-oxopropyl)-2-phenylacetamide
SMILES: O=C(NCC(=O)C)CC1=CC=CC=C1
Compound: N1-(1,3-thiazolan-2-yliden)-2-ethoxyaniline
SMILES: S1CCN=C1NC=2C(OCC)=CC=CC2
Compound: N'-(2,3-dichlorophenyl)-N,N-dimethylurea
SMILES: ClC1=C(NC(=O)N(C)C)C=CC=C1Cl
Compound: N1-(3-chloro-4-fluorophenyl)-2-(methylthio)acetamide
SMILES: ClC=1C=C(NC(=O)CSC)C=CC1F
Compound: N-(3,4-dichlorophenyl)acetamide
SMILES: ClC=1C=C(NC(=O)C)C=CC1Cl
Compound: N,N-di(4-methoxybenzyl)amine
SMILES: O(C1=CC=C(CNCC2=CC=C(OC)C=C2)C=C1)C
Compound: N-(2-chlorophenyl)hydrazine-1-carbothioamide
SMILES: ClC=1C(NC(=S)NN)=CC=CC1
Compound: 2-chloro-cis,cis-muconate(2-)
SMILES: [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O
Compound: N-(5-chloro-2-methoxyphenyl)thiourea
SMILES: ClC1=CC(NC(=S)N)=C(OC)C=C1
Compound: N1-[2-(4-pyridyl)ethyl]-3,4-dichlorobenzamide
SMILES: ClC=1C=C(C(=O)NCCC2=CC=NC=C2)C=CC1Cl
Compound: N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea
SMILES: S=C(N(CC1=CC=CC=C1)CC=2C=CC=NC2)NC
Compound: N1,N1-dimethyl-4-(tert-butyl)benzamide
SMILES: O=C(N(C)C)C1=CC=C(C(C)(C)C)C=C1
Compound: N-(3-chloro-4-fluorophenyl)thiourea
SMILES: ClC=1C=C(NC(=S)N)C=CC1F
Compound: N1-phenethylhydrazine-1-carbothioamide
SMILES: S=C(NCCC1=CC=CC=C1)NN
Compound: 3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanethioamide
SMILES: S=C(N)CCN1C(=O)C(=CC=C1)C(F)(F)F
Compound: 3-[2-Oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanenitrile
SMILES: FC(F)(F)C=1C(=O)N(CCC#N)C=CC1
Compound: PENTYL BENZOATE
SMILES: O(CCCCC)C(=O)C1=CC=CC=C1
Compound: (4-Pyrid-4-ylphenyl)methanol
SMILES: OCC1=CC=C(C2=CC=NC=C2)C=C1
Compound: 2-Piperazin-1-ylaniline
SMILES: N1(CCNCC1)C=2C(N)=CC=CC2
Compound: 5-Phenylthiophene-2-carboxylic acid
SMILES: S1C(C2=CC=CC=C2)=CC=C1C(O)=O
Compound: (2-Piperidino-3-pyridinyl)methanol
SMILES: OCC1=C(N2CCCCC2)N=CC=C1
Compound: 1-[(Phenylthio)acetyl]piperidine
SMILES: S(CC(=O)N1CCCCC1)C2=CC=CC=C2
Compound: 4-(Pyridin-2-yloxy)benzonitrile
SMILES: O(C1=CC=C(C=C1)C#N)C=2N=CC=CC2
Compound: 6-Phenylpyrid-3-ylamine
SMILES: N1=C(C2=CC=CC=C2)C=CC(N)=C1
Compound: 4-Piperidinobenzoic acid
SMILES: OC(=O)C1=CC=C(N2CCCCC2)C=C1
Compound: 2-Pyrrolidin-1-ylisonicotinonitrile
SMILES: N1(CCCC1)C2=NC=CC(=C2)C#N
Compound: 5-Propyl-1H-pyrazol-3-ylamine
SMILES: N1N=C(N)C=C1CCC
Compound: (2-Pyrrolidin-1-ylphenyl)methylamine
SMILES: N1(CCCC1)C=2C(CN)=CC=CC2
Compound: 3-Pyrid-4-ylbenzoic acid
SMILES: OC(=O)C=1C=C(C2=CC=NC=C2)C=CC1
Compound: 3-Pyrimidin-2-ylaniline
SMILES: N=1C(=NC=CC1)C2=CC(N)=CC=C2
Compound: 4-(Phenoxymethyl)benzoic acid
SMILES: O(CC1=CC=C(C=C1)C(O)=O)C2=CC=CC=C2
Compound: 2-{5-[2-(Phenylthio)acetyl]-2-thienyl}acetic acid
SMILES: S1C(CC(O)=O)=CC=C1C(=O)CSC2=CC=CC=C2
Compound: Pyrrolidine-2-thione
SMILES: S=C1NCCC1
Compound: 2-Pyrrolidin-1-yl-1,3-thiazole
SMILES: S1C(N2CCCC2)=NC=C1
Compound: 2-Phenoxyacetamide
SMILES: O(C1=CC=CC=C1)CC(=O)N
Compound: 2-(Phenylthio)nicotinic acid
SMILES: S(C=1N=CC=CC1C(O)=O)C2=CC=CC=C2
Compound: 4-Propoxybenzonitrile
SMILES: O(CCC)C1=CC=C(C=C1)C#N
Compound: Phenyl carbamate
SMILES: O(C1=CC=CC=C1)C(=O)N
Compound: 2-Pyridinylmethanol
SMILES: OCC=1N=CC=CC1
Compound: Piperazine-2-one
SMILES: O=C1NCCNC1
Compound: (R)-Phenyl superquat
SMILES: O1C([C@@H](NC1=O)C2=CC=CC=C2)(C)C
Compound: 2-(3-Pyridyl)ethan-1-ol
SMILES: OCCC=1C=CC=NC1
Compound: (2-Pyridin-3-yl-1,3-thiazol-4-yl)methanol
SMILES: S1C(=NC(=C1)CO)C=2C=CC=NC2
Compound: 3-Piperidinobenzoic acid
SMILES: OC(=O)C1=CC(N2CCCCC2)=CC=C1
Compound: 4-Pyridin-3-ylaniline
SMILES: N=1C=C(C2=CC=C(N)C=C2)C=CC1
Compound: 5-Phenyl-1,3-oxazole
SMILES: O1C(C2=CC=CC=C2)=CN=C1
Compound: 3-Pyridin-4-ylaniline
SMILES: NC=1C=C(C2=CC=NC=C2)C=CC1
Compound: 3-Piperidin-1-ylpyridine-2-carbonitrile
SMILES: N1(CCCCC1)C=2C=CC=NC2C#N
Compound: 4-Pyrid-3-ylbenzoic acid
SMILES: OC(=O)C1=CC=C(C=2C=CC=NC2)C=C1
Compound: (5-Phenylisoxazol-3-yl)methanol
SMILES: O1N=C(C=C1C2=CC=CC=C2)CO
Compound: (4-Pyrimidin-5-ylphenyl)methanol
SMILES: OCC1=CC=C(C=2C=NC=NC2)C=C1
Compound: Pyrrolidine-1-carbonitrile
SMILES: N1(CCCC1)C#N
Compound: (3-Pyrrolidin-1-ylphenyl)methylamine
SMILES: N1(CCCC1)C=2C=C(C=CC2)CN
Compound: 1-(Piperidinomethyl)-1H-benzo[d]imidazole
SMILES: N1(CCCCC1)CN2C=3C(N=C2)=CC=CC3
Compound: Phenyl thiophene-2-carboxylate
SMILES: S1C(=CC=C1)C(OC2=CC=CC=C2)=O
Compound: [6-(1-Pyrrolidinyl)-3-pyridinyl]methanol
SMILES: OCC=1C=CC(N2CCCC2)=NC1
Compound: 4-[2-(Phenylsulfonyl)ethyl]thiomorpholine
SMILES: S(=O)(=O)(CCN1CCSCC1)C2=CC=CC=C2
Compound: 2-Phenyl-2-(1H-pyrrol-1-yl)acetic acid
SMILES: OC(=O)C(N1C=CC=C1)C2=CC=CC=C2
Compound: 6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one
SMILES: O=C1NN=C(CC1)C2=CC=CC=C2
Compound: 1-(4-Phenylpiperazino)ethan-1-one
SMILES: O=C(N1CCN(CC1)C2=CC=CC=C2)C
Compound: 2-(Pyridin-2-ylsulfinyl)acetonitrile
SMILES: S(=O)(C=1N=CC=CC1)CC#N
Compound: 2-(Phenethylthio)acetic acid
SMILES: S(CCC1=CC=CC=C1)CC(O)=O
Compound: 6-Phenoxynicotinonitrile
SMILES: O(C1=CC=CC=C1)C2=NC=C(C=C2)C#N
Compound: (S)-3-Phenoxypropane-1,2-diol
SMILES: O(C[C@@H](O)CO)C1=CC=CC=C1
Compound: 6-Quinoxalinamine
SMILES: N1=C2C(=NC=C1)C=CC(N)=C2
Compound: (4R,5S)-(+)-4-Methyl-5-phenyl-2-oxazolidinone
SMILES: O1[C@H]([C@H](NC1=O)C)C2=CC=CC=C2
Compound: 2-(Styrylthio)acetic acid
SMILES: S(\C=C\C1=CC=CC=C1)CC(O)=O
Compound: 3-(Styrylthio)propanoic acid
SMILES: S(CCC(O)=O)\C=C\C1=CC=CC=C1
Compound: Trimethyl phosphonoacetate
SMILES: P(OC)(OC)(=O)CC(OC)=O
Compound: 2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid
SMILES: S1C(=NC(=C1)C(O)=O)C=2SC=CC2
Compound: 1,2,3,4-Tetrahydroisoquinoline hydrochloride
SMILES: Cl.N1CCC=2C(C1)=CC=CC2
Compound: (5-Thien-2-yl-1H-pyrazol-3-yl)methanol
SMILES: S1C(C2=NNC(=C2)CO)=CC=C1
Compound: 1,3,5-Trimethyl-1H-pyrazole
SMILES: N1(N=C(C=C1C)C)C
Compound: 3-[5-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol
SMILES: FC(F)(F)C1=CC=2NC(=NC2C=C1)CCCO
Compound: 4,5,6,7-Tetrahydro-benzo[c]thiophene-1-carboxylic acid
SMILES: S1C(=C2CCCCC2=C1)C(O)=O
Compound: 4-(Thien-2-ylmethyl)benzoic acid
SMILES: S1C(CC2=CC=C(C=C2)C(O)=O)=CC=C1
Compound: 4-(2-Thienylmethyl)-1lambda~6~,4-thiazinane-1,1-dione
SMILES: S1(=O)(=O)CCN(CC1)CC=2SC=CC2
Compound: 4-(Trifluoromethyl)pyridine-3-carbothioamide
SMILES: S=C(N)C1=C(C(F)(F)F)C=CN=C1
Compound: 2-cis,6-cis-farnesyl diphosphate
SMILES: CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: 6-(2,2,2-Trifluoroethoxy)pyridine-3-carbothioamide
SMILES: S=C(N)C=1C=CC(OCC(F)(F)F)=NC1
Compound: [2-(Trifluoromethyl)phenyl]methanol
SMILES: FC(F)(F)C=1C(CO)=CC=CC1
Compound: 2-{[5-(Trifluoromethyl)-2-pyridyl]oxy}acetonitrile
SMILES: FC(F)(F)C=1C=CC(OCC#N)=NC1
Compound: 5-(Trifluoromethyl)-1,2-benzisoxazol-3-ylamine
SMILES: FC(F)(F)C1=CC2=C(ON=C2N)C=C1
Compound: 1-{2-[4-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethan-1-one
SMILES: S1C(=NC(=C1)C(=O)C)C2=CC=C(C=C2)C(F)(F)F
Compound: Thieno[3,2-b]thiophene-2-carboxylic acid
SMILES: S1C2=C(SC=C2)C=C1C(O)=O
Compound: [4-(1,3-Thiazol-2-yl)phenyl]methanol
SMILES: S1C(=NC=C1)C2=CC=C(C=C2)CO
Compound: {4-[5-(Trifluoromethyl)pyrid-2-yl]phenyl}methylamine
SMILES: FC(F)(F)C=1C=CC(=NC1)C2=CC=C(C=C2)CN
Compound: (2-Thien-2-ylpyrimidin-5-yl)methanol
SMILES: S1C(C=2N=CC(CO)=CN2)=CC=C1
Compound: 1-(Trifluoromethyl)cyclopentane-1-carboxylic acid
SMILES: FC(F)(F)C1(CCCC1)C(O)=O
Compound: (2-Thiomorpholinopyrid-4-yl)methanol
SMILES: S1CCN(CC1)C2=NC=CC(=C2)CO
Compound: 5-(2-Thienyl)-1,3-oxazole
SMILES: S1C(C=2OC=NC2)=CC=C1
Compound: 2-(2-Thienylsulfonyl)acetonitrile
SMILES: S(=O)(=O)(C=1SC=CC1)CC#N
Compound: [4-(Thien-2-ylmethyl)phenyl]methanol
SMILES: S1C(CC2=CC=C(C=C2)CO)=CC=C1
Compound: Tert-butyl 2-chloro-1,3-thiazole-5-carboxylate
SMILES: ClC=1SC(C(OC(C)(C)C)=O)=CN1
Compound: 1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine
SMILES: FC(F)(F)C1=NC(N2CCNCC2)=CC=C1
Compound: 4-(1,2,3-Thiadiazol-4-yl)benzylamine hydrochloride
SMILES: Cl.S1N=NC(C2=CC=C(C=C2)CN)=C1
Compound: 4-[4-(Trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
SMILES: S1N=NC(C2=CC=C(C=C2)C(F)(F)F)=C1N
Compound: 3-(Trifluoromethyl)phenol
SMILES: FC(F)(F)C1=CC(O)=CC=C1
Compound: 2-{[4-(Trifluoromethyl)-2-pyridyl]oxy}ethan-1-ol
SMILES: FC(F)(F)C1=CC(OCCO)=NC=C1
Compound: 2-(Trifluoromethoxy)terephthalonitrile
SMILES: FC(F)(F)OC1=C(C=CC(=C1)C#N)C#N
Compound: 2-(Trifluoromethoxy)benzoic acid
SMILES: FC(F)(F)OC=1C(=CC=CC1)C(O)=O
Compound: Tert-butyl 3-aminobenzoate
SMILES: O(C(C)(C)C)C(=O)C1=CC(N)=CC=C1
Compound: 4-(Tert-butyl)-1,3-thiazol-2-amine
SMILES: S1C=C(N=C1N)C(C)(C)C
Compound: Thieno[2,3-b]pyridine-2-carboxylic acid
SMILES: S1C=2N=CC=CC2C=C1C(O)=O
Compound: 4-(Trifluoromethoxy)phenylacetonitrile
SMILES: FC(F)(F)OC1=CC=C(C=C1)CC#N
Compound: 4-(Trifluoromethyl)nicotinonitrile
SMILES: FC(F)(F)C1=C(C=NC=C1)C#N
Compound: 1,3,5-Trimethyl-1H-pyrazol-4-amine
SMILES: N1(N=C(C(N)=C1C)C)C
Compound: 2-(2-Thienylsulfonyl)ethanethioamide
SMILES: S(=O)(=O)(CC(=S)N)C=1SC=CC1
Compound: 2-(2-Thienyl)ethanol
SMILES: S1C(CCO)=CC=C1
Compound: [2-(2-Thienyl)-1,3-thiazol-4-yl]methylamine
SMILES: S1C(=NC(CN)=C1)C=2SC=CC2
Compound: 3-Thien-3-ylbenzoic acid
SMILES: S1C=C(C2=CC(=CC=C2)C(O)=O)C=C1
Compound: 3-(Trifluoromethyl)-1H-pyrazole
SMILES: FC(F)(F)C=1NN=CC1
Compound: 2-[4-(Trifluoromethoxy)phenyl]acetic acid
SMILES: FC(F)(F)OC1=CC=C(CC(O)=O)C=C1
Compound: 3-(Tert-butyl)-4,5-dihydro-1H-pyrazol-5-one
SMILES: O=C1NN=C(C(C)(C)C)C1
Compound: 3-(2-Thienyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-5-ol
SMILES: S1C(C2=NOC(O)(C2)C(F)(F)F)=CC=C1
Compound: 1-{[5-(Trifluoromethyl)-2-pyridyl]thio}acetone
SMILES: S(C1=NC=C(C=C1)C(F)(F)F)CC(=O)C
Compound: 4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
SMILES: O=C1NC2=C(NC(C1)C)C=C(C(=C2)C)C
Compound: 5-(Trifluoromethyl)-1H-1,2,3-benzotriazole
SMILES: FC(F)(F)C1=CC2=NNN=C2C=C1
Compound: 1-{[3-(Trifluoromethyl)phenyl]sulfonyl}pyrrolidine
SMILES: S(=O)(=O)(N1CCCC1)C=2C=C(C=CC2)C(F)(F)F
Compound: 2-cis,6-trans-farnesyl diphosphate
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C/COP(O)(=O)OP(O)(O)=O
Compound: [4-(Trifluoromethoxy)phenyl]methanol
SMILES: FC(F)(F)OC1=CC=C(C=C1)CO
Compound: 2-[3-(Trifluoromethyl)phenyl]isothiazol-3(2H)-one
SMILES: S1N(C=2C=C(C=CC2)C(F)(F)F)C(=O)C=C1