867
  -OEChem-10051719503D

 11 10  0     0  0  0  0  0  0999 V2000
    2.3669    0.8008    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.8055    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.2182    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -1.2144    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.8153   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    0.0037   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    0.0073   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    1.4400    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.4393   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.2799    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    0.2836    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02175

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OFOBLEOULBTSOW-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

> <INCHI_KEY>
OFOBLEOULBTSOW-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9600907657847364

> <JCHEM_AVERAGE_POLARIZABILITY>
8.127328970673815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedioic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.3311172683333333

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.919487044057661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4284239631132736

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
18.9878

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$