Mrv2104 05262302192D
8 7 0 0 0 0 999 V2000
0.0000 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -1.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 0.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335077
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(O)C(=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)
> <INCHI_KEY>
QWZIITCYKKSZGN-UHFFFAOYNA-N
> <FORMULA>
C4H6O4
> <MOLECULAR_WEIGHT>
118.088
> <EXACT_MASS>
118.026608673
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
9.992291038357568
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-2-oxobutanoic acid
> <JCHEM_LOGP>
-0.1826098503333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.837150410570382
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.816658420127526
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4687060986779934
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
24.185800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$