1587
  Mrv0541 02231215342D          

 26 29  0  0  1  0            999 V2000
    1.6499   -0.7440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -1.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    1.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 22  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01587

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

> <INCHI_KEY>
PWAJCNITSBZRBL-UHFFFAOYSA-N

> <FORMULA>
C20H17ClN2O3

> <MOLECULAR_WEIGHT>
368.814

> <EXACT_MASS>
368.092770127

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.988654188070639e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
36.960160940593404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-chloro-4,10-dimethyl-2-phenyl-3-oxa-7,10-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),4,12,14-tetraene-6,9-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.0128675719999998

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.198359672478439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.462284271424105

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
99.78100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01587

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketazolam

> <SYNONYMS>
Ketazolam; Ketazolamum

> <PRODUCTS>
Loftran Cap 30mg

> <INTERNATIONAL_BRANDS>
Anseren; Ansieten; Ansietil; Atenual; Loftran; Marcen; Sedatival F.P.; Sedavital; Sedotime; Solatran; Unakalm

$$$$