359
  -OEChem-10051722553D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.5980    0.9195    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -2.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    1.7900   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.4656   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.9059    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -0.9059   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    1.3715   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -0.4655    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.6176   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    2.4391   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.8215    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.1573    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -2.8519    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    2.6944   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H

> <INCHI_KEY>
QCDYQQDYXPDABM-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008170630337717416

> <JCHEM_AVERAGE_POLARIZABILITY>
11.685180476962078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,3,5-triol

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.0625498509999998

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.455560067223022

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.126324331505472

> <JCHEM_PKA_STRONGEST_BASIC>
-5.370308771902201

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
32.0007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$