Mrv1909 03042004512D          

 22 23  0  0  0  0            999 V2000
    3.6317    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    1.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    1.4888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.4873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
  8 10  1  0  0  0  0
 14 16  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001709

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1N=C(C)C2=C1N(C)C(=O)CN=C2C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H15FN4O.ClH/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9;/h4-7H,8H2,1-3H3;1H

> <INCHI_KEY>
NJERAXSSDSHLGE-UHFFFAOYSA-N

> <FORMULA>
C15H16ClFN4O

> <MOLECULAR_WEIGHT>
322.77

> <EXACT_MASS>
322.099667

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3920749768049097e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.902510931963384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-fluorophenyl)-1,3,8-trimethyl-1H,6H,7H,8H-pyrazolo[3,4-e][1,4]diazepin-7-one hydrochloride

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.263265062666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3798035965937605

> <JCHEM_POLAR_SURFACE_AREA>
50.49

> <JCHEM_REFRACTIVITY>
87.97170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001709

> <NAME>
Zolazepam hydrochloride

> <DRUG_DRUGBANK_ID>
DB11555

> <DRUG_NAME>
Zolazepam

> <CAS_NUMBER>
33754-49-3

> <UNII>
45SJ093Q1N

$$$$