Mrv1652310211600452D          

 11 12  0  0  0  0            999 V2000
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12537

> <DATABASE_NAME>
drugbank

> <SMILES>
N1N=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H

> <INCHI_KEY>
SVUOLADPCWQTTE-UHFFFAOYSA-N

> <FORMULA>
C9H8N2

> <MOLECULAR_WEIGHT>
144.177

> <EXACT_MASS>
144.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.194398989596225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,2-benzodiazepine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.1190887829999996

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.545953746826277

> <JCHEM_PKA_STRONGEST_BASIC>
16.867441280241884

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
47.8142

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-1,2-benzodiazepine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12537

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
1,2-Benzodiazepine

> <SYNONYMS>
1H-1,2-Benzodiazepine; Benzodiazepine

$$$$