Mrv1652306031609502D          

 23 25  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
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.3865    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
    0.8431    0.2691    0.0000 Cl  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
    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
    3.8691    4.1908    0.0000 O   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
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045940

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,9,22H,7-8,10H2

> <INCHI_KEY>
FOCBRQQHNOKOJQ-UHFFFAOYSA-N

> <FORMULA>
C17H14ClFN2O2

> <MOLECULAR_WEIGHT>
332.76

> <EXACT_MASS>
332.0727836

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.42809897918375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.5286864916666665

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.559669820557787

> <JCHEM_PKA_STRONGEST_BASIC>
1.9449013609522114

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
86.3206

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-3H-1,4-benzodiazepin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flurazepam, 2 Hydroxy Ethyl

> <CAS>
20971-53-3

$$$$