Mrv1718005151816292D          

 19 21  0  0  0  0            999 V2000
    0.1659   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -0.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -1.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -2.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.0944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 17  2  0  0  0  0
 10 13  1  0  0  0  0
  8  6  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14028

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)

> <INCHI_KEY>
AKPLHCDWDRPJGD-UHFFFAOYSA-N

> <FORMULA>
C15H11ClN2O

> <MOLECULAR_WEIGHT>
270.714

> <EXACT_MASS>
270.055990691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.40806271016683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2120204986666656

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.299820888817013

> <JCHEM_PKA_STRONGEST_BASIC>
2.8480504744474864

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
76.69600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nordiazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nordazepam

> <SYNONYMS>
Desmethyldiazepam; N-desmethyldiazepam; Nordazepam; Nordazepam CIV; Nordazepamum; Nordiazepam

> <INTERNATIONAL_BRANDS>
Calmday; Lomax; Madar; Sopax; Stilny; Vegesan

$$$$