Mrv1652306031606252D          

 23 24  0  0  0  0            999 V2000
    3.8230    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    4.3164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  3  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042923

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26ClNO/c1-4-22(5-2)15-16-23-20(3,17-9-7-6-8-10-17)18-11-13-19(21)14-12-18/h6-14H,4-5,15-16H2,1-3H3

> <INCHI_KEY>
IKFQEQVEOQNTRJ-UHFFFAOYSA-N

> <FORMULA>
C20H26ClNO

> <MOLECULAR_WEIGHT>
331.88

> <EXACT_MASS>
331.1702922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.966284095988485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}diethylamine

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.111424910666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.412280646627414

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
99.06819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}diethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
clofenetamine

> <CAS>
511-46-6

$$$$