Mrv1652306111721552D          

 21 23  0  0  0  0            999 V2000
    0.3555   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    1.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    1.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -0.4358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
  6  3  1  0  0  0  0
 20 21  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08986

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN2O/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)

> <INCHI_KEY>
IBYCYJFUEJQSMK-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN2O

> <MOLECULAR_WEIGHT>
300.79

> <EXACT_MASS>
300.1029409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25148854510429

> <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

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.590647957666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
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>
etifoxine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08986

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Etifoxine

> <SYNONYMS>
Etifoxina; Etifoxine; Etifoxinum

> <INTERNATIONAL_BRANDS>
Exsist; Stresam

> <SALTS>
Etifoxine hydrochloride

$$$$