Mrv1718009031813212D          

 23 25  0  0  0  0            999 V2000
    5.7904    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    3.3731    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   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
    2.9868   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032   -1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937   -0.0302    0.0000 C   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
   -0.2228    1.1191    0.0000 Cl  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   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
  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14672

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)

> <INCHI_KEY>
FYRWUTOZBRWYCS-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN2O3

> <MOLECULAR_WEIGHT>
328.75

> <EXACT_MASS>
328.06147

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20252450611821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.3644062219999995

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.376565941177859

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7777778083644953

> <JCHEM_POLAR_SURFACE_AREA>
67.75999999999999

> <JCHEM_REFRACTIVITY>
87.0459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14672

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxazepam acetate

> <SYNONYMS>
(+/-)-oxazepam 3-acetate; (+/-)-oxazepam acetate

$$$$