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| canonical_smiles
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|---|---|
3-Hydroxy-5-oxohexanoic acid | CC(=O)CC(CC(=O)O)O |
4-Nitrophenyl phosphate | C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O |
Octanoic Acid | CCCCCCCC(=O)O |
Pimelic acid | C(CCC(=O)O)CCC(=O)O |
DL-Ornithine | C(CC(C(=O)O)N)CN |
Indole-3-acetamide | C1=CC=C2C(=C1)C(=CN2)CC(=O)N |
2-Nitropropane | CC(C)[N+](=O)[O-] |
N-(2-formylphenyl)formamide | C1=CC=C(C(=C1)C=O)NC=O |
4-Aminoisoxazolidin-3-one | C1C(C(=O)NO1)N |
Hydrogen Sulfide | S |
p-Aminophenol | C1=CC(=CC=C1N)O |
1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone | CN1C(CCC1=O)C2=CN=CC=C2 |
Nicotine 1-N-oxide | C[N+]1(CCCC1C2=CN=CC=C2)[O-] |
Norcotinine | C1CC(=O)NC1C2=CN=CC=C2 |
2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)- | CN1C(CC(C1=O)O)C2=CN=CC=C2 |
3,5-Cyclohexadiene-1,2-diol | C1=CC(C(C=C1)O)O |
Dihydrolipoic acid | C(CCC(=O)O)CC(CCS)S |
2-Amino-4-oxopentanoic acid | CC(=O)CC(C(=O)O)N |
DL-Aspartic acid | C(C(C(=O)O)N)C(=O)O |
2-(1-Carboxyethylamino)-5-(diaminomethylideneamino)pentanoic acid | CC(C(=O)O)NC(CCCN=C(N)N)C(=O)O |
1,3-Diaminopropane | C(CN)CN |
Nicotine imine | C[N+]1=CCCC1C2=CN=CC=C2 |
Pseudooxynicotine | CNCCCC(=O)C1=CN=CC=C1 |
4-Oxo-4-(3-pyridyl)-butanamide | C1=CC(=CN=C1)C(=O)CCC(=O)N |
Oxoamide | CNC(=O)CCC(=O)C1=CN=CC=C1 |
4-Oxo-4-(pyridin-3-yl)butanoic acid | C1=CC(=CN=C1)C(=O)CCC(=O)O |
4-Hydroxy-4-(3-pyridyl)-butanoic acid | C1=CC(=CN=C1)C(CCC(=O)O)O |
10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
3-Hydroxybutyric acid | CC(CC(=O)O)O |
Bupropion | CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C |
Hydroxybupropion | CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO |
3-Chlorobenzoic acid | C1=CC(=CC(=C1)Cl)C(=O)O |
m-Chlorohippuric acid | C1=CC(=CC(=C1)Cl)C(=O)NCC(=O)O |
3,5-Dihydroxy-3-methylpentanoic acid | CC(CCO)(CC(=O)O)O |
13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O |
Hexitol | C(C(C(C(C(CO)O)O)O)O)O |
Octanal | CCCCCCCC=O |
2-amino-6-(2-hydroxypropanoyl)-4a,7,8,8a-tetrahydro-3H-pteridin-4-one | CC(C(=O)C1=NC2C(NC1)N=C(NC2=O)N)O |
Oxaluric acid | C(=O)(C(=O)O)NC(=O)N |
1-Methylnicotinamide | C[N+]1=CC=CC(=C1)C(=O)N |
Guaiacol | COC1=CC=CC=C1O |
Palmitoylcarnitine | CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
Palmitoyl carnitine | CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C |
N2-Succinoylarginine | C(CC(C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N |
Hippuric Acid | C1=CC=C(C=C1)C(=O)NCC(=O)O |
1-O-phosphonohexopyranose | C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O |
2-Aminohexanedioic acid | C(CC(C(=O)O)N)CC(=O)O |
2,4-Diaminobutyric acid | C(CN)C(C(=O)O)N |
(+/-)-Taxifolin | C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O |
4-(2-Aminophenyl)-2,4-dioxobutanoic acid | C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N |
4-(Methylsulfanyl)-2-oxobutanoic acid | CSCCC(=O)C(=O)O |
3-Hydroxy-3-methyl-5-phosphonooxypentanoic acid | CC(CCOP(=O)(O)O)(CC(=O)O)O |
4-Aminoimidazole | C1=C(NC=N1)N |
Choline sulfate | C[N+](C)(C)CCOS(=O)(=O)[O-] |
Choline hydrogen sulfate | C[N+](C)(C)CCOS(=O)(=O)O |
Methylmalonic acid | CC(C(=O)O)C(=O)O |
Phosphonoacetaldehyde | C(C=O)P(=O)(O)O |
Trithionate | [O-]S(=O)(=O)SS(=O)(=O)[O-] |
Trithionic acid | OS(=O)(=O)SS(=O)(=O)O |
N1-Acetylspermidine | CC(=O)NCCCNCCCCN |
DL-Pyroglutamic acid | C1CC(=O)NC1C(=O)O |
4-Guanidinobutyric acid | C(CC(=O)O)CN=C(N)N |
2-Amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid | CN(C)C(=NCCCC(C(=O)O)N)N |
N-carbamoylputrescine | C(CCNC(=O)N)CN |
4-Imidazolone | C1C(=O)NC=N1 |
Trimetaphosphoric acid | OP1(=O)OP(=O)(OP(=O)(O1)O)O |
Thiamine triphosphate | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O |
3-Hydroxybutane-1,2,3-tricarboxylic acid | CC(C(CC(=O)O)C(=O)O)(C(=O)O)O |
2-Methylcitric acid | CC(C(=O)O)C(CC(=O)O)(C(=O)O)O |
2,5-Dioxopentanoic acid | C(CC(=O)C(=O)O)C=O |
2-Hydroxy-3-oxobutanedioic acid | C(C(=O)C(=O)O)(C(=O)O)O |
Malic Acid | C(C(C(=O)O)O)C(=O)O |
Propionaldehyde | CCC=O |
4-Acetyloxy-2-aminobutanoic acid | CC(=O)OCCC(C(=O)O)N |
2-Phosphoglycolic Acid | C(C(=O)O)OP(=O)(O)O |
Hydrogen selenide | [SeH2] |
1-Aminocyclopropanecarboxylic acid | C1CC1(C(=O)O)N |
Cyanic acid | C(#N)O |
4-Nitrobenzaldehyde | C1=CC(=CC=C1C=O)[N+](=O)[O-] |
Muconolactone | C1=CC(=O)OC1CC(=O)O |
2-(Carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid | C1=CC(OC1=O)(CC(=O)O)C(=O)O |
Arsenite ion | [O-][As]([O-])[O-] |
Arsenous acid | O[As](O)O |
Phosphonoacetic acid | C(C(=O)O)P(=O)(O)O |
3,4-Dihydroxyphenylacetic acid | C1=CC(=C(C=C1CC(=O)O)O)O |
4-Hydroxy-2-oxoheptanedioic acid | C(CC(=O)O)C(CC(=O)C(=O)O)O |
1,1-Dimethylpyrrolidinium-2-carboxylate | C[N+]1(CCCC1C(=O)[O-])C |
1,1-Dimethylpyrrolidin-1-ium-2-carboxylic acid | C[N+]1(CCCC1C(=O)O)C |
2-Oxoarginine | C(CC(=O)C(=O)O)CN=C(N)N |
4-Guanidinobutanal | C(CC=O)CN=C(N)N |
5-(Methylthio)-2,3-dioxopentyl phosphate | CSCCC(=O)C(=O)COP(=O)(O)O |
3-(Methylthio)propionic acid | CSCCC(=O)O |
Aminocaproic acid | C(CCC(=O)O)CCN |
Phenylmercury | C1=CC=C(C=C1)[Hg] |
Dibenzofuran | C1=CC=C2C(=C1)C3=CC=CC=C3O2 |
3-(2-Hydroxyphenyl)catechol | C1=CC=C(C(=C1)C2=C(C(=CC=C2)O)O)O |
Fosmidomycin | C(CN(C=O)O)CP(=O)(O)O |
Cotinine methonium ion | CN1C(CCC1=O)C2=C[N+](=CC=C2)C |
2-Hydroxychromene-2-carboxylic acid | C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O |
Creatine | CN(CC(=O)O)C(=N)N |