11877134
  -OEChem-07102017183D

 22 22  0     1  0  0  0  0  0999 V2000
   -0.2013    1.1325   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.8007    1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.7060   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.5042   -1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.9756    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -0.8583    0.4658 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.2475   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -1.0972    0.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2033   -1.1456    0.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538   -0.0274   -0.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7867    0.2612    0.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2068    1.3125   -0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2725    0.2101    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -2.0788    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -1.7992    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    0.1253   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.6827    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    1.9513   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.1129    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.9262   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.5658   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.9297    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  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 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
BMOL0000018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AEMOLEFTQBMNLQ-VCSGLWQLSA-M/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-VCSGLWQLSA-M

> <FORMULA>
C6H9O7

> <MOLECULAR_WEIGHT>
193.132

> <EXACT_MASS>
193.03537621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.975853042257391e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.819498029108473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2077910586517073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686336570225478

> <JCHEM_POLAR_SURFACE_AREA>
130.28

> <JCHEM_REFRACTIVITY>
46.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$