Mrv1718009031813182D          

 24 26  0  0  0  0            999 V2000
    5.7904    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.7691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 12 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14671

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=CC=C(Cl)C=C2C(=NC(OC(C)=O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3

> <INCHI_KEY>
PTWWAHZQIATUFG-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O3

> <MOLECULAR_WEIGHT>
342.78

> <EXACT_MASS>
342.0771201

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3920522132758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2284722906666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.71947237376679

> <JCHEM_POLAR_SURFACE_AREA>
58.970000000000006

> <JCHEM_REFRACTIVITY>
90.16180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14671

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Temazepam acetate

$$$$