8391
  -OEChem-02282013383D

 18 18  0     0  0  0  0  0  0999 V2000
    1.4163   -2.0181   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    2.0351   -0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7868    0.0366    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.7850   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.1966    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    1.0225    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -1.1898    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -0.9244   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    2.1064    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -1.3738    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -2.8288    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    2.2317   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    0.8278   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    1.6655    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.9415   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB04110

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(O)C(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3

> <INCHI_KEY>
SYDNSSSQVSOXTN-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4048751387233195

> <JCHEM_AVERAGE_POLARIZABILITY>
14.264903354146526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-nitrophenol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.1230860729999996

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.167286983427147

> <JCHEM_PKA_STRONGEST_BASIC>
-6.680754482728473

> <JCHEM_POLAR_SURFACE_AREA>
63.37

> <JCHEM_REFRACTIVITY>
39.4006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

$$$$