3505109
  -OEChem-10051720153D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.1600    1.8913    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.6884    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.8880    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7659    1.2852   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.1127    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.0877   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    1.0091   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.8115   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -0.4832   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -1.3825   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.5801   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.0298   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.2606   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.5940    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.5703    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -1.6452    0.0012 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  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB03407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

> <INCHI_KEY>
XJNPNXSISMKQEX-UHFFFAOYSA-N

> <FORMULA>
C6H5NO4

> <MOLECULAR_WEIGHT>
155.1082

> <EXACT_MASS>
155.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.399534768823501

> <JCHEM_AVERAGE_POLARIZABILITY>
13.118485427435335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.3060993619999999

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.832111468042104

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.177205174323545

> <JCHEM_PKA_STRONGEST_BASIC>
-6.433192237604283

> <JCHEM_POLAR_SURFACE_AREA>
83.6

> <JCHEM_REFRACTIVITY>
36.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$