U05
  Mrv0541 02241214142D          

 22 24  0  0  0  0            999 V2000
   -1.4800   -0.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    1.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1703    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.9271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
> <DATABASE_ID>
DB08665

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C2=CC(=CC=C2N(C)C(=O)C2=C1N=CC=C2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3

> <INCHI_KEY>
YCFJZPGDTZVVSM-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O3

> <MOLECULAR_WEIGHT>
298.2967

> <EXACT_MASS>
298.106590334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.9647394434355485e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.64563946031265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.293129962333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6959181751153847

> <JCHEM_POLAR_SURFACE_AREA>
79.58

> <JCHEM_REFRACTIVITY>
81.25800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE

$$$$