Mrv0541 09071422402D          

 24 27  0  0  0  0            999 V2000
   -1.2468    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    3.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    3.2372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    2.8845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    2.3729    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>
T3D4649

> <DATABASE_NAME>
t3db

> <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>
35.583541899432895

> <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[8.4.0.0²,⁶]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>
3.7596754954741165

> <JCHEM_PKA_STRONGEST_BASIC>
1.576183257537802

> <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>
melex

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4649

> <NAME>
Mexazolam

> <CAS>
31868-18-5

> <SYNONYMS>
Melex

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Synthetic Compound

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