BIE
  Mrv0541 02241213262D          

 19 20  0  0  0  0            999 V2000
    0.9657    1.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.0705    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6802    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.4830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9657   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -2.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
DB07462

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C(=O)C2=CC=CC=C2)C(=C1O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H

> <INCHI_KEY>
ICLKAUQIPVFHOI-UHFFFAOYSA-N

> <FORMULA>
C13H9NO5

> <MOLECULAR_WEIGHT>
259.2143

> <EXACT_MASS>
259.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7870415747845416

> <JCHEM_AVERAGE_POLARIZABILITY>
23.836326497874786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzoyl-3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.7654523993333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.784994842012903

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.439127564039863

> <JCHEM_PKA_STRONGEST_BASIC>
-7.08573782057813

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
66.91580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE

$$$$