403
  -OEChem-08061913373D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.7620   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.0001   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.2082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -2.1557    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -2.1559   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.8758    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    0.8753    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.9205    0.0000 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  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(O)C=C1

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

> <INCHI_KEY>
PLIKAWJENQZMHA-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.228679945564583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminophenol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.399947855076482

> <JCHEM_PKA_STRONGEST_BASIC>
5.427758069827587

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-imino-5-(2-phenyldiazen-1-yl)-1H-pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$