4659569
  -OEChem-10051719123D

 31 32  0     0  0  0  0  0  0999 V2000
    0.9774    0.7272    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    2.8978   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.6166   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -2.8526    0.5331 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.7694   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.8045    0.0313 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.5106    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.1659    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.4770    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -0.6470    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.6983    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.6151    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    1.7301   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.4301   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.1152   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.1490    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    0.5733   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4133   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -0.1490    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -0.7497   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.5551    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    2.5978    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.1128   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.3648    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.6291   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -0.1573    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -1.2390   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -1.4353   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.1675   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.7073   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    1.5254   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB00323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

> <INCHI_KEY>
MIQPIUSUKVNLNT-UHFFFAOYSA-N

> <FORMULA>
C14H11NO5

> <MOLECULAR_WEIGHT>
273.2408

> <EXACT_MASS>
273.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9633473487973063

> <JCHEM_AVERAGE_POLARIZABILITY>
26.891594783381535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methylbenzoyl)-3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.278873788666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.312532943988066

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.586335061560169

> <JCHEM_PKA_STRONGEST_BASIC>
-6.467418096039951

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
71.95700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$