126
  -OEChem-10051720183D

 15 15  0     0  0  0  0  0  0999 V2000
    3.1479   -0.2731   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102   -0.5295   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.2359    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    1.3492    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -1.0486    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.1063    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    1.1781    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -1.2198    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    0.4141   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.3564   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -1.9304    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    2.0535   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -2.2227    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.4533   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.6016   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03560

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

> <INCHI_KEY>
RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.1213

> <EXACT_MASS>
122.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3233334855173447

> <JCHEM_AVERAGE_POLARIZABILITY>
11.975088213270887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.382182839

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320724001562799

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095242156206047

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$