Mrv1652306031607202D          

 22 24  0  0  0  0            999 V2000
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -1.9277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043842

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC2=C(C=C(C=C2)N(=O)=O)C(=NC1)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10FN3O3/c16-10-3-1-2-9(6-10)15-12-7-11(19(21)22)4-5-13(12)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)

> <INCHI_KEY>
GAFGVIXGAAPSTO-UHFFFAOYSA-N

> <FORMULA>
C15H10FN3O3

> <MOLECULAR_WEIGHT>
299.261

> <EXACT_MASS>
299.070619357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.77726089011843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.9814628179633766

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.808867585835119

> <JCHEM_PKA_STRONGEST_BASIC>
2.048677873036271

> <JCHEM_POLAR_SURFACE_AREA>
90.76999999999998

> <JCHEM_REFRACTIVITY>
80.18740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Norflunitrazepam

> <CAS>
2558-30-7

$$$$