Mrv1652306031607262D          

 21 22  0  0  0  0            999 V2000
    3.4618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043922

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCOC1=CC=CC=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-13-9-8-12-18(19)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3

> <INCHI_KEY>
BPXIOWINQPQVOY-UHFFFAOYSA-N

> <FORMULA>
C19H25NO

> <MOLECULAR_WEIGHT>
283.415

> <EXACT_MASS>
283.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00474530139912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2-benzylphenoxy)ethyl]diethylamine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.639629009

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.324658335790945

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.7747

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2-benzylphenoxy)ethyl]diethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Etoloxamine

> <CAS>
1157-87-5

$$$$