Mrv0541 02241222052D          

 13 13  0  0  1  0            999 V2000
   14.1389  -12.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016  -12.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5514  -12.0912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3140  -11.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1389  -11.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3140  -13.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3140  -12.8057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3763  -12.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016  -10.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5514  -10.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -14.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0285  -14.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5995  -13.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  6  0  0  0
  3  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03868

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03868

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Dehydroquinic Acid

$$$$