5287714
  -OEChem-10051720253D

 16 15  0     1  0  0  0  0  0999 V2000
    1.4007   -0.6257   -1.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.8496    0.8585 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4995   -2.7394   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.9266    1.3852 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9133    2.1747   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397    1.1044   -0.8872 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6877   -0.2035    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -0.6719   -0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2146    0.5916   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.2056    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -1.8660    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    1.3002    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    0.6530    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.7767   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    2.1236    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.7615   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
M  CHG  3   2  -1   4  -1   6  -1
M  END
> <DATABASE_ID>
DB03964

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1

> <INCHI_KEY>
WUUVSJBKHXDKBS-ROFOPDMZSA-K

> <FORMULA>
C6H3O7

> <MOLECULAR_WEIGHT>
187.0838

> <EXACT_MASS>
186.98787745

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.998968159965767

> <JCHEM_AVERAGE_POLARIZABILITY>
13.726353792159632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.2361954026666666

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3516496119281824

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.694183041147892

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197592325078934

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
69.08

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$