1544
  Mrv0541 02231215332D          

 23 25  0  0  0  0            999 V2000
    3.8786   -1.2313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -2.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5619   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -2.1255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3812    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB01544

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

> <INCHI_KEY>
PPTYJKAXVCCBDU-UHFFFAOYSA-N

> <FORMULA>
C16H12FN3O3

> <MOLECULAR_WEIGHT>
313.2832

> <EXACT_MASS>
313.08626947

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.296231602038572e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.666927507242406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.554728016666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.7239692686337356

> <JCHEM_POLAR_SURFACE_AREA>
75.81

> <JCHEM_REFRACTIVITY>
81.54400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01544

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Flunitrazepam

> <SYNONYMS>
Flunitrazepam; Flunitrazepamum

> <INTERNATIONAL_BRANDS>
Hipnosedon; Hypnodorm; Narcozep; Rohypnol; Roipnol

$$$$