1511
  Mrv0541 02231215322D          

 20 22  0  0  0  0            999 V2000
    2.5466   -2.3592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01511

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

> <INCHI_KEY>
CHIFCDOIPRCHCF-UHFFFAOYSA-N

> <FORMULA>
C15H10Cl2N2O

> <MOLECULAR_WEIGHT>
305.159

> <EXACT_MASS>
304.017018366

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.113190570734906e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.440928206000443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.8160651750000003

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.293636772928373

> <JCHEM_PKA_STRONGEST_BASIC>
2.049184533048918

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
81.50080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01511

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Delorazepam

> <SYNONYMS>
Chlordesmethyldiazepam; Clordesmetildiazepam; Delorazepam; Delorazepamum

> <INTERNATIONAL_BRANDS>
Delorazepam Almus; Delorazepam Alter; Delorazepam Aurobindo; Delorazepam DOC; Delorazepam EG; Delorazepam Germed; Delorazepam Hexal; Delorazepam Mylan; Delorazepam Pensa; Delorazepam Ranbaxy; Delorazepam ratiopharm; Delorazepam Sandoz; Delorazepam Teva; Delorazepam Winthrop; EN

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