Mrv1652302241718322D          

 21 22  0  0  0  0            999 V2000
    0.2785   -2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -1.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -2.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.1791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  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
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002258

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O.ClH/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;/h2-9H,10H2,1H3;1H

> <INCHI_KEY>
BPYZIOINRAWEQL-UHFFFAOYSA-N

> <FORMULA>
C16H14Cl2N2O

> <MOLECULAR_WEIGHT>
321.2

> <EXACT_MASS>
320.0483185

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.38652812177394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.0760865673333337

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.921450447162867

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
79.81190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazepam hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002258

> <NAME>
Diazepam hydrochloride

> <DRUG_DRUGBANK_ID>
DB00829

> <DRUG_NAME>
Diazepam

> <CAS_NUMBER>
52468-36-7

> <UNII>
6JD21U639H

$$$$