439351
  -OEChem-10051720233D

 23 23  0     1  0  0  0  0  0999 V2000
    1.0383    0.3326   -1.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -2.4149    0.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.0879   -0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.3007   -0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.2653    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    0.0171   -0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    0.0474   -0.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2707   -1.2739    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -1.1863   -0.3239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3421    1.2200    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -0.0537    0.4366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1508    1.2504    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -0.0621    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -1.5873    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -2.0824   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.0651   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    2.1702    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    1.1681    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -0.2707    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.4573   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -2.3344   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.7512    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.3352    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  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
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03868

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

> <INCHI_KEY>
WVMWZWGZRAXUBK-SYTVJDICSA-N

> <FORMULA>
C7H10O6

> <MOLECULAR_WEIGHT>
190.1507

> <EXACT_MASS>
190.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998027549952075

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45823621642952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.0552498786666664

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.392634256186428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3044891785098742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2727427840696515

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
38.6974

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$