14925
  -OEChem-02232018413D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.5213   -1.9273   -1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -1.9483    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.3886    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.5587    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    1.6491   -1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.6241   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.3980   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    0.8920    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -0.8708    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -1.4934   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.3561    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.1692   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.1880   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    1.7130    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    0.7318    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -1.1031    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -1.7948   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -2.6314   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    1.6789    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.2393    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
KQTIIICEAUMSDG-UHFFFAOYSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9747888283484416

> <JCHEM_AVERAGE_POLARIZABILITY>
14.79262659473791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.7311697890000002

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.856543738559703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594567578813867

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
34.377900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

$$$$