5459816
  -OEChem-10051720333D

 15 14  0     0  0  0  0  0  0999 V2000
    2.2339   -1.3921   -0.7257 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3390    0.4431    0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    2.1639    0.2274 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1357    0.8722   -1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    0.2152    0.6507 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.1155   -1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -0.3200    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.0982    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.8642    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -0.4382    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.0991   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -0.5652    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.2383    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.5138    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.7468    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
M  CHG  3   1  -1   3  -1   5  -1
M  END
> <DATABASE_ID>
DB04351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GTZCVFVGUGFEME-IWQZZHSRSA-K/SDF?record_type=3d

> <SMILES>
[O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-

> <INCHI_KEY>
GTZCVFVGUGFEME-IWQZZHSRSA-K

> <FORMULA>
C6H3O6

> <MOLECULAR_WEIGHT>
171.0844

> <EXACT_MASS>
170.992962828

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.978292016899112

> <JCHEM_AVERAGE_POLARIZABILITY>
12.909843616914786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-prop-1-ene-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.521036942

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.698091146685229

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.91961995032651

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
67.7418

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$