5801
  -OEChem-10051719413D

 15 15  0     0  0  0  0  0  0999 V2000
    1.7478   -1.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    1.3755    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    0.6822   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -0.7123   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    1.4047   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    0.7327    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.6618    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    2.4918   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -2.4705    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.2951    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -1.1850    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    2.3866   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.8577   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.3842    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

> <INCHI_KEY>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0028336608241679453

> <JCHEM_AVERAGE_POLARIZABILITY>
11.156512219698374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminophenol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.349432320471696

> <JCHEM_PKA_STRONGEST_BASIC>
4.517244574079329

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$