6914595
  -OEChem-10051721033D

 28 29  0     0  0  0  0  0  0999 V2000
    3.4039   -1.1651   -0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    1.4294   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -0.2182    2.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -2.1587    0.3906 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6022   -2.7418   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498   -1.8835   -0.0209 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5407    0.4448    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -0.5437    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.1351    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.2362    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    1.7468    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.2153   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.0942   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.0753    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.6345   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.0648    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    0.7317   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    0.0323    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.4306   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    2.5150    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    3.0994    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.8776   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.3778    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    1.0416   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -0.2022    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465    0.5061   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -0.7469   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    2.3768   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB07462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$