Mrv1718010151811122D          

 24 27  0  0  0  0            999 V2000
    2.5465    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -1.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -2.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.4397    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5769    2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2566    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
DB14717

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(=C3)[N+]([O-])=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3

> <INCHI_KEY>
OYRPNABWTHDOFK-UHFFFAOYSA-N

> <FORMULA>
C17H13N5O2

> <MOLECULAR_WEIGHT>
319.324

> <EXACT_MASS>
319.106924679

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.124961081242645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-12-nitro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.359091936666667

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.762456551388894

> <JCHEM_PKA_STRONGEST_BASIC>
4.840616797784894

> <JCHEM_POLAR_SURFACE_AREA>
86.21

> <JCHEM_REFRACTIVITY>
100.39470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-12-nitro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitrazolam

$$$$