311
  -OEChem-10051720323D

 21 20  0     0  0  0  0  0  0999 V2000
    0.0296    0.2095    1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    1.7979   -1.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    2.2689    0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -2.3046   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -0.4033   -0.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.6265    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.1245    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.3620    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -0.8791   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.7096   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    1.5773   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -1.2305   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.3568    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -1.7555   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -0.7614   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.6080    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.9361   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.9771    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.5669   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -2.5252   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -1.1116   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  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
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04272

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <FORMULA>
C6H8O7

> <MOLECULAR_WEIGHT>
192.1235

> <EXACT_MASS>
192.02700261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.983173693927355

> <JCHEM_AVERAGE_POLARIZABILITY>
15.53525731872116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$