Mrv1652306031606172D          

 23 25  0  0  0  0            999 V2000
    3.4479    2.8253    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
    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 Cl  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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  2  0  0  0  0
 22 20  2  0  0  0  0
 23 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042819

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=C(C=C(C=C2)N(=O)=O)C(=NCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClN3O3/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>
AZVBJJDUDXZLTM-UHFFFAOYSA-N

> <FORMULA>
C16H12ClN3O3

> <MOLECULAR_WEIGHT>
329.74

> <EXACT_MASS>
329.056719

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.562003163675982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.0160707566666676

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.93834232388979

> <JCHEM_POLAR_SURFACE_AREA>
78.49000000000001

> <JCHEM_REFRACTIVITY>
87.13659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-methylclonazepam

> <CAS>
5527-71-9

$$$$