title
stringlengths 4
320
| canonical_smiles
stringlengths 1
253
|
---|---|
Iodine | II |
Itaconic acid | C=C(CC(=O)O)C(=O)O |
Potassium Cation | [K+] |
DL-Norvaline | CCCC(C(=O)O)N |
4-Hydroxyproline | C1C(CNC1C(=O)O)O |
Alanyl-N-(5-amino-1,5-dicarboxypentyl)glutamine | CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)O)N |
DL-Citrulline | C(CC(C(=O)O)N)CNC(=O)N |
Cystathionine | C(CSCC(C(=O)O)N)C(C(=O)O)N |
5-(1,2-Dihydroxyethyl)oxolane-2,3,4-trione | C(C(C1C(=O)C(=O)C(=O)O1)O)O |
DL-Dopa | C1=CC(=C(C=C1CC(C(=O)O)N)O)O |
Racepinephrine | CNCC(C1=CC(=C(C=C1)O)O)O |
2-Amino-4-hydroxypentanedioic acid | C(C(C(=O)O)N)C(C(=O)O)O |
2-Amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid | C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N |
5-Oxo-5-(phosphonooxy)norvaline | C(CC(=O)OP(=O)(O)O)C(C(=O)O)N |
Kynurenine | C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N |
Methionine sulfoxide | CS(=O)CCC(C(=O)O)N |
2,4-Dihydroxy-3,3-dimethylbutanoic acid | CC(C)(CO)C(C(=O)O)O |
Pipecolic acid | C1CCNC(C1)C(=O)O |
DL-Thyroxine | C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N |
DL-Arabinose | C(C(C(C(C=O)O)O)O)O |
Lactaldehyde | CC(C=O)O |
DL-Leucine | CC(C)CC(C(=O)O)N |
Rathyronine | C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O |
Lipoamide | C1CSSC1CCCCC(=O)N |
Thioctic acid | C1CSSC1CCCCC(=O)O |
2,6-Diaminopimelic acid | C(CC(C(=O)O)N)CC(C(=O)O)N |
Lysine, DL- | C(CCN)CC(C(=O)O)N |
Malonic acid | C(C(=O)O)C(=O)O |
3-Oxopropanoic acid | C(C=O)C(=O)O |
Globotriose | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O |
Melibiose | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O |
2-Hydroxybenzenepropanoic acid | C1=CC=C(C(=C1)CCC(=O)O)O |
DL-Tartaric acid | C(C(C(=O)O)O)(C(=O)O)O |
Racemethionine | CSCCC(C(=O)O)N |
Methanethiol | CS |
Methylglyoxal | CC(=O)C=O |
Methanide | [CH3-] |
Methanol | CO |
Magnesium Cation | [Mg+2] |
Phytic acid | C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Inositol | C1(C(C(C(C(C1O)O)O)O)O)O |
methyl coenzyme M | CSCCS(=O)(=O)O |
6-(6-Aminohexanamido)hexanoic acid | C(CCC(=O)NCCCCCC(=O)O)CCN |
Melatonin | CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC |
N-Acetylhexosamine | CC(=O)NC1C(C(C(OC1O)CO)O)O |
[3-Acetylamino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid | CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O |
4-Acetamido-2-aminobutanoic acid | CC(=O)NCCC(C(=O)O)N |
N-Acetyl-5-hydroxytryptamine | CC(=O)NCCC1=CNC2=C1C=C(C=C2)O |
Acetanilide | CC(=O)NC1=CC=CC=C1 |
N-Acetyl-ornithine | CC(=O)NC(CCCN)C(=O)O |
Formiminoglycine | C(C(=O)O)N=CN |
N'-formylkynurenine | C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O |
N-Formyl-DL-methionine | CSCCC(C(=O)O)NC=O |
1H-Imidazole-4-ethanamine, N-methyl- | CNCCC1=CN=CN1 |
N-methylphenylethanolamine | CNCC(C1=CC=CC=C1)O |
3-(1H-indol-3-yl)-2-(methylamino)propanoic acid | CNC(CC1=CNC2=CC=CC=C21)C(=O)O |
N-Succinyl-2-amino-6-oxopimelate | C(CC(C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O |
N1-acetylspermine | CC(=O)NCCCNCCCCNCCCN |
Sodium Cation | [Na+] |
Naphthalene | C1=CC=C2C=CC=CC2=C1 |
5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one | C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O |
Nickel cation | [Ni+2] |
Nickel | [Ni] |
Niacinamide | C1=CC(=CN=C1)C(=O)N |
Nicotinate | C1=CC(=CN=C1)C(=O)[O-] |
Nicotinic acid | C1=CC(=CN=C1)C(=O)O |
3-(1-Methylpyrrolidin-2-yl)pyridine | CN1CCCC1C2=CN=CC=C2 |
Nitrate | [N+](=O)([O-])[O-] |
Nitric Acid | [N+](=O)(O)[O-] |
Nitroxyl | N=O |
Nitrite Ion | N(=O)[O-] |
Nitrogen | N#N |
Nitrous Oxide | [N-]=[N+]=O |
N,N-Dimethylaniline | CN(C)C1=CC=CC=C1 |
N,N-Dimethylaniline N-oxide | C[N+](C)(C1=CC=CC=C1)[O-] |
4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol | C1=CC(=C(C=C1C(CN)O)O)O |
O-Phosphorylhomoserine | C(COP(=O)(O)O)C(C(=O)O)N |
o-(3-Carboxypropanoyl)homoserine | C(COC(=O)CCC(=O)O)C(C(=O)O)N |
2-Succinylbenzoate | C1=CC=C(C(=C1)C(=O)CCC(=O)O)C(=O)O |
1-Octanol | CCCCCCCCO |
Hydroxide | [OH-] |
Water | O |
3-Hydroxypyruvic acid | C(C(=O)C(=O)O)O |
Orotic acid | C1=C(NC(=O)NC1=O)C(=O)O |
Oxalacetic acid | C(C(=O)C(=O)O)C(=O)O |
Oxalic Acid | C(=O)(C(=O)O)O |
Oxalosuccinic acid | C(C(C(=O)C(=O)O)C(=O)O)C(=O)O |
Oxamic acid | C(=O)(C(=O)O)N |
L-Glutathione Oxidized Hexhydrate | C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N |
2-Oxopent-4-enoic acid | C=CCC(=O)C(=O)O |
Oxygen | O=O |
4-Aminobenzoic acid | C1=CC(=CC=C1C(=O)O)N |
4-Hydroxyphenylpyruvic acid | C1=CC(=CC=C1CC(=O)C(=O)O)O |
4-Nitrophenol | C1=CC(=CC=C1[N+](=O)[O-])O |
Triphosphoric acid | OP(=O)(O)OP(=O)(O)OP(=O)(O)O |
Hexadecanal | CCCCCCCCCCCCCCCC=O |
Palmitic Acid | CCCCCCCCCCCCCCCC(=O)O |
n~3~-[2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-n-(2-sulfanylethyl)-beta-alaninamide | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O |
DL-Pantothenic acid | CC(C)(CO)C(C(=O)NCCC(=O)O)O |
DL-Pantolactone | CC1(COC(=O)C1O)C |