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| canonical_smiles
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|---|---|
creatinine | CN1CC(=O)N=C1N |
DL-Cysteine | C(C(C(=O)O)N)S |
DL-Cystine | C(C(C(=O)O)N)SSCC(C(=O)O)N |
Cytosine | C1=C(NC(=O)N=C1)N |
2-Mercaptoethanesulfonic acid | C(CS(=O)(=O)O)S |
4-Hydroxy-2-oxoglutaric acid | C(C(C(=O)O)O)C(=O)C(=O)O |
DL-Alanyl-DL-alanine | CC(C(=O)NC(C)C(=O)O)N |
DL-Alanine | CC(C(=O)O)N |
Hexonic acid | C(C(C(C(C(C(=O)O)O)O)O)O)O |
D-Galactonic acid, gamma-lactone | C(C(C1C(C(C(=O)O1)O)O)O)O |
(5-Amino-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate | C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O |
DL-Glutamic acid | C(CC(=O)O)C(C(=O)O)N |
Lactic Acid | CC(C(=O)O)O |
DL-Proline | C1CC(NC1)C(=O)O |
DL-Serine | C(C(C(=O)O)N)O |
1-o-Phosphonohexitol | C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O |
Cytidine 5'-(dihydrogen phosphate) | C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
1,3,4-Trihydroxy-5-oxocyclohexane-1-carboxylic acid | C1C(C(C(=O)CC1(C(=O)O)O)O)O |
2-Amino-1-hydroxyoctadecan-3-one | CCCCCCCCCCCCCCCC(=O)C(CO)N |
2,3,4,5-Tetrahydropyridine-2,6-dicarboxylic acid | C1CC(N=C(C1)C(=O)O)C(=O)O |
Desthiobiotin | CC1C(NC(=O)N1)CCCCCC(=O)O |
Dimethylallyl diphosphate | CC(=CCOP(=O)(O)OP(=O)(O)O)C |
Dihydroorotic acid | C1C(NC(=O)NC1=O)C(=O)O |
Dihydrouracil | C1CNC(=O)NC1=O |
2,3-Butanedione | CC(=O)C(=O)C |
7,8-Diaminononanoic acid | CC(C(CCCCCC(=O)O)N)N |
Diethyl hydrogen phosphate | CCOP(=O)(O)OCC |
O,O-Diethyl hydrogen thiophosphate | CCOP(=S)(O)OCC |
3,4-Dihydrocoumarin | C1CC(=O)OC2=CC=CC=C21 |
Dihydrolipoamide | C(CCC(=O)N)CC(CCS)S |
Dihydroxyacetone phosphate | C(C(=O)COP(=O)(O)O)O |
2-Hydroxy-3-oxobutyl phosphate | CC(=O)C(COP(=O)(O)O)O |
Dihydroxyacetone | C(C(=O)CO)O |
1,4-Dihydroxy-2-naphthoic acid | C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O |
N,N-Dimethylglycine | CN(C)CC(=O)O |
Dimethylamine | CNC |
5,6-Dimethylbenzimidazole | CC1=CC2=C(C=C1C)N=CN2 |
2,3-Dihydroxy-3-methylbutanoic acid | CC(C)(C(C(=O)O)O)O |
Dimethyl Sulfoxide | CS(=O)C |
Dopamine | C1=CC(=C(C=C1CCN)O)O |
Glyceric acid 1,3-biphosphate | C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O |
2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine | CC1=NCCC(N1)C(=O)O |
2-Hydroxy-3-phenylprop-2-enoic acid | C1=CC=C(C=C1)C=C(C(=O)O)O |
3-Pyridine aldoxime | C1=CC(=CN=C1)C=NO |
Menformon A | CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O |
Monoethanolamine | C(CO)N |
Ethanol | CCO |
3,7,11-Trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate | CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C |
3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoic acid | COC1=C(C=CC(=C1)C=CC(=O)O)O |
Formaldehyde | C=O |
Formamide | C(=O)N |
2,5-Bis(hydroxymethyl)oxolane-2,3,4-triol | C(C1C(C(C(O1)(CO)O)O)O)O |
Fructose-1,6-diphosphate | C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O |
3-Phosphoglycerate | C(C(C(=O)O)O)OP(=O)(O)O |
4-(Trimethylammonio)butanoate | C[N+](C)(C)CCCC(=O)[O-] |
Hexachlorocyclohexane | C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl |
3-Phosphoglyceraldehyde | C(C(C=O)O)OP(=O)(O)O |
D-Gluconic acid, delta-lactone | C(C1C(C(C(C(=O)O1)O)O)O)O |
DL-Glutamine | C(CC(=O)N)C(C(=O)O)N |
2-Amino-2-Deoxy-Hexose | C(C1C(C(C(C(O1)O)N)O)O)O |
Glutaric acid | C(CC(=O)O)CC(=O)O |
2-Amino-4-({1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid | C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N |
Glutathionylspermidine I | C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN |
Glycine | C(C(=O)O)N |
Glyceraldehyde | C(C(C=O)O)O |
Glyceric acid | C(C(C(=O)O)O)O |
Glycerin | C(C(CO)O)O |
Glycerophosphoric acid | C(C(COP(=O)(O)O)O)O |
Glycolaldehyde | C(C=O)O |
Glycolic Acid | C(C(=O)O)O |
Glyoxylic acid | C(=O)C(=O)O |
Glycocyamine | C(C(=O)O)N=C(N)N |
Carbonic Acid | C(=O)(O)O |
Hydrogen Cyanide | C#N |
Bicarbonate Ion | C(=O)(O)[O-] |
DL-Histidine | C1=C(NC=N1)CC(C(=O)O)N |
Histamine | C1=C(NC=N1)CCN |
4-Amino-5-hydroxymethyl-2-methylpyrimidine | CC1=NC=C(C(=N1)N)CO |
DL-Homocysteine | C(CS)C(C(=O)O)N |
DL-Homoserine | C(CO)C(C(=O)O)N |
Homogentisic acid | C1=CC(=C(C=C1O)CC(=O)O)O |
Thiocyanic acid | C(#N)S |
3-(2,5-Dioxoimidazolidin-4-yl)propanoic acid | C(CC(=O)O)C1C(=O)NC(=O)N1 |
Hydrogen | [HH] |
Hydrogen Peroxide | OO |
Hydroquinone | C1=CC(=CC=C1O)O |
Hydroxylamine | NO |
Hydroxymethylbilane | C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O |
DL-Isoleucine | CCC(C)C(C(=O)O)N |
3-(Imidazol-4-yl)-2-oxopropyl phosphate | C1=C(NC=N1)CC(=O)COP(=O)(O)O |
2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid | C1=C(NC=N1)CC(C(=O)O)O |
3-(1H-imidazol-5-yl)-2-oxopropanoic acid | C1=C(NC=N1)CC(=O)C(=O)O |
Imidazole | C1=CN=CN1 |
Iminoaspartic acid | C(C(=N)C(=O)O)C(=O)O |
Indole | C1=CC=C2C(=C1)C=CN2 |
1-C-(Indol-3-yl)glycerol 3-phosphate | C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O |
2-(1H-indol-3-yl)acetaldehyde | C1=CC=C2C(=C1)C(=CN2)CC=O |
Indole-3-acetate | C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-] |
Indole-3-acetic acid | C1=CC=C2C(=C1)C(=CN2)CC(=O)O |
Indole-3-pyruvic acid | C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O |