4506
  -OEChem-10051719383D

 32 34  0     0  0  0  0  0  0999 V2000
    1.4030    4.3862   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -1.7967    0.0442 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.7420    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    2.8785   -0.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    1.4124    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -1.7755    0.3932 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.5429    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.6650   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    0.4555    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.8098    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -0.5864    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.5950   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.6624    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.6222    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    3.3739   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.4608   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.5954   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -1.1876    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -2.7790   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -2.3712    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -3.1668   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.4347    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    3.4823   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.4396   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    3.2847    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    2.5343    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    0.4638   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.3065   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.5894    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -3.3941   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -2.6743    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -4.0874   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  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 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB01595

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)

> <INCHI_KEY>
KJONHKAYOJNZEC-UHFFFAOYSA-N

> <FORMULA>
C15H11N3O3

> <MOLECULAR_WEIGHT>
281.2661

> <EXACT_MASS>
281.080041233

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.273420933981367e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.672964280229994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5479600116666665

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.658611394121115

> <JCHEM_PKA_STRONGEST_BASIC>
2.6501462430155946

> <JCHEM_POLAR_SURFACE_AREA>
84.6

> <JCHEM_REFRACTIVITY>
78.21170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$