439774
  -OEChem-10051720333D

 20 20  0     1  0  0  0  0  0999 V2000
    1.7715    2.4038   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -0.1281   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -2.3632    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    1.0715    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -0.9223   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    1.1741   -0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8044    0.0297    0.3464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3469    1.2955   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.0289    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.2742    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.2190    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.0389   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    1.0272   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    0.2446    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.9775   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    1.7702    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -2.1644    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    3.1096   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.7936    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    1.1033    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

> <INCHI_KEY>
SLWWJZMPHJJOPH-PHDIDXHHSA-N

> <FORMULA>
C7H8O5

> <MOLECULAR_WEIGHT>
172.1354

> <EXACT_MASS>
172.037173366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998986005440749

> <JCHEM_AVERAGE_POLARIZABILITY>
14.914256177773638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.024897902666667

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.418223052309072

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.022197769934637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267045608344054

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
38.1936

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$