Mrv1909 01172001522D          

 22 23  0  0  0  0            999 V2000
    4.9305    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    1.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    1.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.0807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
  7  4  1  0  0  0  0
 21 22  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002449

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCNC1=NC2=CC=C(Cl)C=C2C(C)(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN2O.ClH/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;/h4-11H,3H2,1-2H3,(H,19,20);1H

> <INCHI_KEY>
SCBJXEBIMVRTJE-UHFFFAOYSA-N

> <FORMULA>
C17H18Cl2N2O

> <MOLECULAR_WEIGHT>
337.244

> <EXACT_MASS>
336.079618622

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.014881127010144055

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25148854510372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine hydrochloride

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.590647957666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.179179486548087

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
87.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002449

> <NAME>
Etifoxine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08986

> <DRUG_NAME>
Etifoxine

> <CAS_NUMBER>
56776-32-0

> <UNII>
NBL8010WH5

$$$$