title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
4-Glutathionyl cyclophosphamide
C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl
6-Hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole
CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3
E3040 sulfate
CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3
Hydroxylamine Hydrochloride
NO.Cl
NAc-FnorLRF-amide
CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C
N-Acetyl-leu-leu-leu-leu-leu-tyr-amide
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C
Pristinamycin IB
CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)NC)C
Pristinamycin IC
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)O1)C4=CC=CC=C4)CC5=CC=C(C=C5)N(C)C)C)C)NC(=O)C6=C(C=CC=N6)O
Tetramethylchloromethylrosamine
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=C(C=C4)CCl
1-(4-Fluorophenyl)-4-oxo-7-(4-pyridyl)quinoline-3-carboxamide
C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F
1-Fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F
2-(1-ethylpyrrolidin-2-yl)-5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrole
CCN1CCCC1C2=CC=C(N2)C3=C(C=CC(=C3)S(=O)(=O)CC)OC
5-Chloro-3-(4-methylsulfonylphenyl)-2-pyridin-3-ylpyridine
CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=CN=CC=C3
Cycloguanil pamoate
CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
SB 221284
CSC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=CC=C3)C(F)(F)F
N-(3-(3-Pyridinyl)-5-fluorophenyl)-5-methoxy-6-(trifluoromethyl)indoline-1-carboxamide
COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F
5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C
Tridihexethyl bromide
CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
Propantheline chloride
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Cl-]
Cromakalim
CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C
N-Butyrylhomoserine lactone
CCCC(=O)NC1CCOC1=O
2-(Butylamido)-4-hydroxybutanoic acid
CCCC(=O)NC(CCO)C(=O)O
Sodium arsenite
[O-][As]=O.[Na+]
3-[4-[(3-Carboxyphenyl)carbamoyl]thiazolidin-2-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CC1C2C(C(=O)N2C(=C1SC3NC(CS3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O
2-(Biaryl)carbapenems
CC(C1C2CC(=C(N2C1=O)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4)O
2,6-Diamino-7-hydroxy-azelaic acid
C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N
Telomestatin
CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1
omega-Cycloheptylundecanoic acid
C1CCCC(CC1)CCCCCCCCCCC(=O)O
4-Hydroxy-3-nitrosobenzamide
C1=CC(=C(C=C1C(=O)N)N=O)O
Esmeraldic acid
CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)O)C(=O)O
Saphenic acid
CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)O
Saphenic acid methyl ester
CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)O
6-Acetylphenazine-1-carboxylic acid
CC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O
Trisphaeridine
C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2
Vasconine
COC1=C(C=C2C3=CC=CC4=C3[N+](=CC2=C1)CC4)OC
6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine
CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CCO
3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine
COC1CC2=C(C=C1)C3=CC4=C(C=C3C=N2)OCO4
(+/-)-6-Acetonyldihydrochelerythrine
CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
1-Deoxy-1-iminoerythritol 4-phosphate
C(C(C(C=N)O)O)OP(=O)(O)O
Iron cyanide (Fe(CN)2)
[C-]#N.[C-]#N.[Fe+2]
Hydroxysanguinarine
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
N-methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one
CN1C2=C(C=CC3=CC(=C(C=C32)OC)OC)C4=C(C1=O)C(=C(C=C4)OC)OC
Norchelerythrine
COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC
Chelilutine
C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Assoanine
COC1=C(C=C2C(=C1)CN3CCC4=C3C2=CC=C4)OC
3-Buten-1-amine
C=CCCN
Methyl 5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate
COC(=O)C1=NN=C(O1)NCCC=C
5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate
C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N
2-Iodo-6-methoxyphenol
COC1=C(C(=CC=C1)I)O
2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide
CN(CCC1=CC=C(C=C1)O)C(=O)C2=CC(=C(C=C2Br)OC)O
Esmeraldin B
CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O
3,5-Dihydroxyphenylglyoxylic acid
C1=C(C=C(C=C1O)O)C(=O)C(=O)O
Norreticuline
COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O)O
2,3,9,10-Tetrahydroxyberbine
C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O
2,3,9,10-Tetrahydroxyberberine
C1C[N+]2=C(C=C3C=CC(=C(C3=C2)O)O)C4=CC(=C(C=C41)O)O
1,8-Dihydroxy-3-methylnaphthalene
CC1=CC2=C(C(=CC=C2)O)C(=C1)O
Tetracenomycin E
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)OC)C(=O)O
Tetracenomycin M
CC1(CC(CC2=CC3=C(C(=C21)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)O
tetracenomycin F1 methyl ester
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)OC
Decarboxytetracenomycin F1
CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O
Tetracenomycin D3 methylester
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)OC
Tetracenomycin D1
CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O
Tetracenomycin B1
CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O
Tetracenomycin B2
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O)C(=O)OC
Dehydrorabelomycin
CC1=CC2=CC(=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O
Stealthin C
CC1=CC2=C(C(=C1)O)C3=C(C2N)C(=O)C4=C(C3=O)C=CC=C4O
8-O-Methyltetrangulol
CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC
19-Hydroxytetrangulol
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O
Nogalonic acid methyl ester
CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O
Nogalonic acid
CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O
Dihydro-nogalonic acid methyl ester
CC(CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O
Benzo[b]phenanthridine-7,12-dione, 1,8-dihydroxy-3-methyl-
CC1=CC2=CN=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O
Anatalline
C1CNC(CC1C2=CN=CC=C2)C3=CN=CC=C3
5-Aminopentanal
C(CCN)CC=O
3-Dimethylallyl-4-hydroxyphenylpyruvate
CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C
3-Dimethylallyl-4-hydroxymandelic acid
CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C
4-Hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid
CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C
3-Dimethylallyl-4-hydroxybenzaldehyde
CC(=CCC1=C(C=CC(=C1)C=O)O)C
3-methyl-1H-pyrrole-2,4-dicarboxylic acid
CC1=C(NC=C1C(=O)O)C(=O)O
Butenafine Hydrochloride
CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl
Luvatren
CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O.Cl
2-Hydroxy-2,3-dihydrogenistein
C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O
Dimefline hydrochloride
CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3.Cl
Dibenzepin hydrochloride
CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C.Cl
Tiaramide hydrochloride
C1CN(CCN1CCO)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O.Cl
Tramazoline hydrochloride
C1CCC2=C(C1)C=CC=C2NC3=NCCN3.Cl
2-Chloro-3-oxohexanedioic acid
C(CC(=O)O)C(=O)C(C(=O)O)Cl
Piperazine Phosphate
C1CNCCN1.O.OP(=O)(O)O
Aminohippurate Sodium
C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]
Disodium bis[mu-tartrato(4-)]diantimonate(2-)
C12C3C(=O)O[Sb-]4(O3)OC(C5C(=O)O[Sb-](O1)(O5)OC2=O)C(=O)O4.[Na+].[Na+]
Sarpogrelate hydrochloride
CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O.Cl
Gadoversetamide
COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
Difeterol hydrochloride
CC(C(C1=CC=CC=C1)O)N(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3.Cl
Migrenin (TN)
CC1=CC(=O)N(N1C)C2=CC=CC=C2.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Benexate hydrochloride
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.Cl
2H-indene
C1C=C2C=CC=CC2=C1
4-Hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid
C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
Imidazolium
C1=C[NH+]=CN1
Mu-Oxo-Diiron
O.[Fe].[Fe]
1-[4-Carboxy-2-(3-pentylamino)phenyl]-5,5'-DI(hydroxymethyl)pyrrolidin-2-one
CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO