
  Mrv0541 02231220562D          

  7  6  0  0  0  0            999 V2000
   18.0476  -13.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -12.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0476  -11.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227  -13.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2850  -12.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4600  -10.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227  -11.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000707

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)

> <INCHI_KEY>
QWBAFPFNGRFSFB-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.098472826053765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.2048919813333332

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.672921583739743

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.041917575612961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.499627778811981

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.4006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tartronate semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
