title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
1,5,5-Trimethylpyrrolidin-2-one
CC1(CCC(=O)N1C)C
Benzamidinium chloride
C1=CC=C(C=C1)C(=[NH2+])N
Ethanolaminium(1+)
C(CO)[NH3+]
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C
2-(Oxalyl-amino)-benzoic acid
C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)O
2,4-Dioxopentanedioic acid
C(C(=O)C(=O)O)C(=O)C(=O)O
4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
p-Nitrophenylphosphocholine
C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]
Phosphonoacetohydroxamic acid
C(C(=O)NO)P(=O)(O)O
Glycinium
C(C(=O)O)[NH3+]
1-[N-4'-Nitrobenzyl-N-4'-carboxybutylamino]methylphosphonic acid
C1=CC(=CC=C1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
Ferric hydroxide
O.O.O.[Fe]
Hexaethylene glycol monophosphate
C(COCCOCCOCCOCCOCCOP(=O)(O)O)O
Phospholactic acid
CC(C(=O)O)OP(=O)(O)O
dicyanidoaurate(I)
[C-]#N.[C-]#N.[Au+]
5-(4,6-Diamino-[1,3,5]triazin-2-ylamino)-4-hydroxy-3-(2-sulfo-phenylazo)-naphthalene-2,7-disulfonic acid
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)N)O)S(=O)(=O)O
2,6-Difluorobenzenesulfonamide
C1=CC(=C(C(=C1)F)S(=O)(=O)N)F
3,5-Difluorobenzenesulfonamide
C1=C(C=C(C=C1F)S(=O)(=O)N)F
4-[2,2-Bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
6-Benzyl-1-benzyloxymethyl-5-isopropyl uracil
CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)CC3=CC=CC=C3
(1,10 Phenanthroline)-(tri-carbon monoxide) rhenium (I)
[C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Re]
2-Bromoprop-2-en-1-ol
C=C(CO)Br
N-[1H-Indol-3-YL-acetyl]glycine acid
C1=CC=C2C(=C1)C(=CN2)CC(=O)NCC(=O)O
N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium
C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]
N-[4-(4-nitrophenylphospho)butanoyl]alanine
CC(C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]
1-(5-Tert-butyl-2-methyl-2H-pyrazol-3-YL)-3-(4-chloro-phenyl)-urea
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C
2',6'-Dichloro-biphenyl-2,6-diol
C1=CC(=C(C(=C1)O)O)C2=C(C=CC=C2Cl)Cl
Triazane
NNN
3-{[(9-Cyano-9,10-dihydro-10-methylacridin-9-YL)carbonyl]amino}propanoic acid
CN1C2=CC=CC=C2C(C3=CC=CC=C31)(C#N)C(=O)NCCC(=O)O
[2'-Carboxylethyl]-10-methyl-anthracene endoperoxide
CC12C3=CC=CC=C3C(C4=CC=CC=C41)(OO2)CCC(=O)O
3-(10-Methyl-anthracen-9-YL)-propionic acid
CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CCC(=O)O
6-(2,6-dichlorophenyl)-8-methyl-2-((3-(methylthio)phenyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC(=CC=C4)SC
2,3-Difluorobenzyl alcohol
C1=CC(=C(C(=C1)F)F)CO
4-Hydroxy-3-nitrophenylacetic acid
C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])O
Sulfanol
OS
N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CC3)C4=CC(=C(C=C4)Cl)Cl)C5CCN(CC5)C
9-(4-Hydroxyphenyl)-2,7-phenanthroline
C1=CC2=C(C=C(C=N2)C3=CC=C(C=C3)O)C4=C1C=CN=C4
2,3-Dimethoxy-5,6-dimethylbenzene-1,4-diol
CC1=C(C(=C(C(=C1O)OC)OC)O)C
3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid
C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4
2,3-Dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzene-1,4-diol
CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)C
4-(3-Pyridin-2-YL-1H-pyrazol-4-YL)quinoline
C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4
Pentasulfane
SSSSS
FE2/S2 (Inorganic) cluster
[SH-].[SH-].[Fe].[Fe+2]
2-(7-Aminoheptyl)guanidine
C(CCCN)CCCN=C(N)N
Coelenteramide
C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O
8-(Pyrimidin-2-ylamino)naphthalene-2-carboximidamide
C1=CC2=C(C=C(C=C2)C(=N)N)C(=C1)NC3=NC=CC=N3
Glycolaldehyde phosphate
C(C=O)OP(=O)(O)O
2-Phenylethanaminium
C1=CC=C(C=C1)CC[NH3+]
3-Phenylpropylazanium
C1=CC=C(C=C1)CCC[NH3+]
4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)O
6-Bromoindirubin-3'-oxime
C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O
1-(4-{[(2-Hydroxyethyl)amino]carbonyl}benzyl)-1-methylpiperidinium
C[N+]1(CCCCC1)CC2=CC=C(C=C2)C(=O)NCCO
8-(2-Chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9H-purin-6-ylamine
COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC
RepSox
CC1=NC(=CC=C1)C2=C(C=NN2)C3=NC4=C(C=C3)N=CC=C4
(1-Hydroxy-3-oxopropan-2-yl) dihydrogen phosphate
C(C(C=O)OP(=O)(O)O)O
Roflumilast
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F