5496597
  -OEChem-10051719503D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.1508    2.9588   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -1.1356    1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -0.6596    0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    2.0621    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.1262   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.3368    0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -0.7903   -1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    0.6295   -0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5021    0.7646    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -0.6056    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    1.9290    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -0.4323   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -1.2574   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    0.4939   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.6444   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.8917    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    3.8094   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -1.4336    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -2.7754   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02190

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(O)=O)(C(O)=O)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1

> <INCHI_KEY>
UFSCUAXLTRFIDC-REOHCLBHSA-N

> <FORMULA>
C6H6O7

> <MOLECULAR_WEIGHT>
190.1076

> <EXACT_MASS>
190.011352546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.990544614217453

> <JCHEM_AVERAGE_POLARIZABILITY>
14.837600074327042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-oxopropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.37458442233333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4362963135900357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3779370391562313

> <JCHEM_PKA_STRONGEST_BASIC>
-9.959494974326615

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
35.17470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$