Mrv1652311211719192D          

 19 20  0  0  0  0            999 V2000
    5.0015    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042841

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCOC1=CC=CC=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

> <INCHI_KEY>
IZRPKIZLIFYYKR-UHFFFAOYSA-N

> <FORMULA>
C17H21NO

> <MOLECULAR_WEIGHT>
255.361

> <EXACT_MASS>
255.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98657142462516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.9260130996666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.777292809551982

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
80.2775

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyltoloxamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
phenyltoloxamine

> <CAS>
92-12-6

$$$$