980
  -OEChem-10051720343D

 15 15  0     0  0  0  0  0  0999 V2000
    3.4465   -0.0002    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    1.0973    0.0007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7318   -1.0979   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    0.0000    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7044    0.0007   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.2084   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -1.2076   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -0.0003    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.2079   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.2082    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    2.1685   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.1675    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    2.1554   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -2.1524    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    0.9200    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB04417

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

> <INCHI_KEY>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.1088

> <EXACT_MASS>
139.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4569523699650901

> <JCHEM_AVERAGE_POLARIZABILITY>
12.22225146272029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0749669885710444

> <JCHEM_PKA_STRONGEST_BASIC>
-7.134669899557052

> <JCHEM_POLAR_SURFACE_AREA>
63.37

> <JCHEM_REFRACTIVITY>
34.3594

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$