1588
  Mrv0541 02231215342D          

 23 26  0  0  0  0            999 V2000
    3.6651   -2.5532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01588

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2

> <INCHI_KEY>
MWQCHHACWWAQLJ-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O

> <MOLECULAR_WEIGHT>
324.804

> <EXACT_MASS>
324.102940883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011590108913462947

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76703093288333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.856663840666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0641378552648932

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
91.7539

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01588

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Prazepam

> <SYNONYMS>
Prazepam; Prazepamum

> <INTERNATIONAL_BRANDS>
Centrax; Demetrin; Lysanxia; Sedapran; Trepidan

$$$$