Mrv1909 09041920342D          

 24 27  0  0  0  0            999 V2000
   -2.2350   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    1.6852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.3325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -0.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -2.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  5  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15489

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1COC2(N1CC(O)=NC1=C2C=C(Cl)C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)

> <INCHI_KEY>
ANUCDXCTICZJRH-UHFFFAOYSA-N

> <FORMULA>
C18H16Cl2N2O2

> <MOLECULAR_WEIGHT>
363.238

> <EXACT_MASS>
362.05888318

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.530692859628076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(2-chlorophenyl)-5-methyl-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),8,11,13-tetraen-8-ol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
5.271960726666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.761206147702594

> <JCHEM_PKA_STRONGEST_BASIC>
1.684437338151587

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
96.2204

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-2-(2-chlorophenyl)-5-methyl-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),8,11,13-tetraen-8-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mexazolam

> <SYNONYMS>
Mexazolam; Mexazolamum

> <INTERNATIONAL_BRANDS>
Melex

$$$$