Mrv0541 02241212592D          

 19 21  0  0  0  0            999 V2000
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -2.2435    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    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    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
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026369

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3

> <INCHI_KEY>
PLZWYQYDWCXHTF-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O

> <MOLECULAR_WEIGHT>
250.2952

> <EXACT_MASS>
250.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.093538117122623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.472041891

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5822578701479673

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
75.00710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dechlorodiazepam

$$$$