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DB00119.sdf
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Mrv0541 02231214272D
6 5 0 0 0 0 999 V2000
2.0928 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5217 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5217 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2361 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 4 2 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
M END
> <DATABASE_ID>
DB00119
> <DATABASE_NAME>
drugbank
> <SMILES>
CC(=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
> <INCHI_KEY>
LCTONWCANYUPML-UHFFFAOYSA-N
> <FORMULA>
C3H4O3
> <MOLECULAR_WEIGHT>
88.0621
> <EXACT_MASS>
88.016043994
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
7.3105058729791725
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-oxopropanoic acid
> <ALOGPS_LOGP>
-0.38
> <JCHEM_LOGP>
0.06587395333333337
> <ALOGPS_LOGS>
0.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.93012330309767
> <JCHEM_PKA_STRONGEST_BASIC>
-9.583170381128017
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
17.9897
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.34e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyruvic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB00119
> <SECONDARY_ACCESSION_NUMBERS>
NUTR00050; DB11194
> <DRUG_GROUPS>
approved; investigational; nutraceutical
> <GENERIC_NAME>
Pyruvic acid
> <SYNONYMS>
2-ketopropionic acid; 2-oxopropanoic acid; 2-Oxopropansäure; 2-Oxopropionsäure; a-Ketopropionic acid; Acetylformic acid; acide pyruvique; alpha-ketopropionic acid; Brenztraubensäure; BTS; Pyroracemic acid; α-ketopropionic acid; α-Oxopropionsäure
> <PRODUCTS>
Rejuvesol
> <SALTS>
Calcium pyruvate; Sodium pyruvate
$$$$