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| canonical_smiles
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Parathion | CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-] |
Pentachlorophenol | C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O |
Pentofuranose | C(C1C(C(C(O1)O)O)O)O |
DL-Phenylalanine | C1=CC=C(C=C1)CC(C(=O)O)N |
Phenanthrene | C1=CC=C2C(=C1)C=CC3=CC=CC=C32 |
Phenol | C1=CC=C(C=C1)O |
Phenylpyruvic acid | C1=CC=C(C=C1)CC(=O)C(=O)O |
Phenylacetaldehyde | C1=CC=C(C=C1)CC=O |
Phenylacetic Acid | C1=CC=C(C=C1)CC(=O)O |
2-Amino-1-phenylethanol | C1=CC=C(C=C1)C(CN)O |
Phenethylamine | C1=CC=C(C=C1)CCN |
Dihydrogenphosphate | OP(=O)(O)[O-] |
Phosphoric Acid | OP(=O)(O)O |
Phosphoenolpyruvate | C=C(C(=O)O)OP(=O)(O)O |
5-Phosphoribosyl-4-carboxy-5-aminoimidazole | C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O |
Phosphocholine | C[N+](C)(C)CCOP(=O)(O)O |
2-Aminoethyl dihydrogen phosphate | C(COP(=O)(O)O)N |
O-Phospho-DL-threonine | CC(C(C(=O)O)N)OP(=O)(O)O |
Phthalic acid | C1=CC=C(C(=C1)C(=O)O)C(=O)O |
Picolinic acid | C1=CC=NC(=C1)C(=O)O |
Porphobilinogen | C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O |
Pyrophosphoric acid | OP(=O)(O)OP(=O)(O)O |
Pyrroloquinoline quinone | C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O |
Prephenic acid | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O |
2,6-Diamino-5-hydroxyhexanoic acid | C(CC(C(=O)O)N)C(CN)O |
Propylene Glycol | CC(CO)O |
1-Propanol | CCCO |
Propionic Acid | CCC(=O)O |
Propanoyl phosphate | CCC(=O)OP(=O)(O)O |
Hydrogen cation | [H+] |
[3,4-Dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphono hydrogen phosphate | C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O |
Pteridine | C1=CN=C2C(=N1)C=NC=N2 |
Purine | C1=C2C(=NC=N1)N=CN2 |
1,4-Diaminobutane | C(CCN)CN |
Pyrazinamide | C1=CN=C(C=N1)C(=O)N |
Pyrazine-2-carboxylic acid | C1=CN=C(C=N1)C(=O)O |
Pyrazole | C1=CNN=C1 |
Pyridine | C1=CC=NC=C1 |
Pyridoxal | CC1=NC=C(C(=C1O)C=O)CO |
Pyridoxal phosphate | CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O |
Pyridoxamine | CC1=NC=C(C(=C1O)CN)CO |
Pyridoxamine phosphate | CC1=NC=C(C(=C1O)CN)COP(=O)(O)O |
Pyridoxine | CC1=NC=C(C(=C1O)CO)CO |
Pyridoxine phosphate | CC1=NC=C(C(=C1O)CO)COP(=O)(O)O |
Pyrogallol | C1=CC(=C(C(=C1)O)O)O |
Diphosphate, trihydrogen | OP(=O)(O)OP(=O)(O)[O-] |
4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid | C1C(C=NC1C(=O)O)O |
Pyruvic Acid | CC(=O)C(=O)O |
Phosphate Ion | [O-]P(=O)([O-])[O-] |
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid | C1C(C(C(CC1(C(=O)O)O)O)O)O |
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)- | COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O |
Quinolinic acid | C1=CC(=C(N=C1)C(=O)O)C(=O)O |
Dimethyl sulfide | CSC |
Retinal, 9-cis- | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C |
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C |
S-acetyldihydrolipoamide | CC(=O)SC(CCCCC(=O)N)CCS |
(+)-[6]-Gingerol; (S)-(+)-[6]Gingerol; (S)-[6]Gingerol | C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O |
Citramalic acid | CC(CC(=O)O)(C(=O)O)O |
Thiosulfate ion | [O-]S(=O)(=S)[O-] |
Dithionite | [O-]S(=O)S(=O)[O-] |
Sarcosine | CNCC(=O)O |
Selenic acid | O[Se](=O)(=O)O |
Selenite ion | [O-][Se](=O)[O-] |
Selenious Acid | O[Se](=O)O |
Phosphoroselenoic acid | OP(=[Se])(O)O |
3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid | C1C(C(C(C=C1C(=O)O)O)O)O |
Sulfite | [O-]S(=O)[O-] |
Sulfurous Acid | OS(=O)O |
Sorbose, L- | C(C(C(C(C(=O)CO)O)O)O)O |
Spermidine | C(CCNCCCN)CN |
Spermine | C(CCNCCCN)CNCCCN |
Sterone-ring | C1CCC2C(C1)CCC3C2CCC4C3CCC4 |
Succinic Acid | C(CC(=O)O)C(=O)O |
Succinic semialdehyde | C(CC(=O)O)C=O |
Hex-2-ulofuranosyl hexopyranoside | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O |
Sulfate Ion | [O-]S(=O)(=O)[O-] |
Sulfuric Acid | OS(=O)(=O)O |
Sulfur Dioxide | O=S=O |
2-Hydroxy-3-oxopropanoic acid | C(=O)C(C(=O)O)O |
Taurine | C(CS(=O)(=O)O)N |
Tetrahydrothiophene | C1CCSC1 |
Tetramethylene sulfoxide | C1CCS(=O)C1 |
Thiamine | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO |
Thiamine monophosphate | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O |
Thiamine diphosphate | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O |
Thioglycolic acid | C(C(=O)O)S |
1-[4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O |
Thymine | CC1=CNC(=O)NC1=O |
4-Methyl-5-thiazoleethanol | CC1=C(SC=N1)CCO |
4-Methyl-5-hydroxyethylthiazole phosphate | CC1=C(SC=N1)CCOP(=O)(O)O |
[3-Hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate | CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O |
Toluene | CC1=CC=CC=C1 |
6-o-Phosphonohexopyranosyl hexopyranoside | C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O |
Trimethylamine oxide | C[N+](C)(C)[O-] |
Trimethylamine | CN(C)C |
Trimethylsulfonium | C[S+](C)C |
DL-Tryptophan | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N |
Tryptamine | C1=CC=C2C(=C1)C(=CN2)CCN |
Tungstic acid | O[W](=O)(=O)O |
DL-Tyrosine | C1=CC(=CC=C1CC(C(=O)O)N)O |
Subsets and Splits