Mrv1909 03042004502D          

 21 23  0  0  0  0            999 V2000
   -0.3470    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    1.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    1.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    0.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.2449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    2.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
  7  9  1  0  0  0  0
 13 15  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11555

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H15FN4O/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

> <INCHI_KEY>
GDSCFOSHSOWNDL-UHFFFAOYSA-N

> <FORMULA>
C15H15FN4O

> <MOLECULAR_WEIGHT>
286.31

> <EXACT_MASS>
286.122989282

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3920749768049097e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.90251093492933

> <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

> <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>
DB11555

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Zolazepam

> <SYNONYMS>
Zolazepam; Zolazepamum

> <SALTS>
Zolazepam hydrochloride

$$$$