Mrv1652306031607202D          

 20 22  0  0  0  0            999 V2000
    2.4760   -1.6845    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
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    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
    2.2720    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
    1.5575    0.6816    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
    2.9865    0.6816    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
    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
    4.8410   -0.9550    0.0000 F   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
    4.4358    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
    4.9502    2.4825    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
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043847

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H12FN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)

> <INCHI_KEY>
IWZVUERQZJRRPL-UHFFFAOYSA-N

> <FORMULA>
C15H12FN3O

> <MOLECULAR_WEIGHT>
269.279

> <EXACT_MASS>
269.096440181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.80277000026094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.1170464704791754

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.624903248060745

> <JCHEM_PKA_STRONGEST_BASIC>
2.7138178976727794

> <JCHEM_POLAR_SURFACE_AREA>
70.97

> <JCHEM_REFRACTIVITY>
77.56310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Aminodesmethyl-flunitrazepam

> <CAS>
894-76-8

$$$$