Mrv1718010151811102D          

 25 28  0  0  0  0            999 V2000
   -1.3441   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    2.1561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    0.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -1.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -0.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -1.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -0.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14716

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(=C3)N(=O)=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3

> <INCHI_KEY>
XJRGLCAWBRZUFC-UHFFFAOYSA-N

> <FORMULA>
C17H12ClN5O2

> <MOLECULAR_WEIGHT>
353.77

> <EXACT_MASS>
353.0679523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.086854835683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.9631366130000005

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.543609866036213

> <JCHEM_PKA_STRONGEST_BASIC>
4.091048780041725

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
106.2037

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-chlorophenyl)-3-methyl-12-nitro-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>
DB14716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clonazolam

$$$$