Mrv1909 09061917582D          

 23 26  0  0  0  0            999 V2000
    0.2402   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -1.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145    0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -1.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
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 13  7  2  0  0  0  0
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 20 12  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
  9 12  1  0  0  0  0
  5  7  1  0  0  0  0
 21 23  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15491

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CN2CC(=O)NC3=C(C=C(Cl)C=C3)C2(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)

> <INCHI_KEY>
VCCZBYPHZRWKFY-UHFFFAOYSA-N

> <FORMULA>
C18H17ClN2O2

> <MOLECULAR_WEIGHT>
328.8

> <EXACT_MASS>
328.0978555

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.703559381229354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-4-methyl-2-phenyl-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.9404593799999996

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.688562685346552

> <JCHEM_PKA_STRONGEST_BASIC>
3.829595961958931

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
90.6605

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-4-methyl-2-phenyl-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxazolam

> <SYNONYMS>
Oxazolam; Oxazolamum; Oxazolazepam

> <INTERNATIONAL_BRANDS>
Hializan; Serenal; Tranquit

$$$$