Mrv1652306031606162D          

 32 36  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    7.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 20 19  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  2  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 21  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  2  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31  1  1  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042807

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2C(CCC(C3=CC=CC=C3)=C2C2=CC=C(OCCN3CCCC3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3

> <INCHI_KEY>
JEYWNNAZDLFBFF-UHFFFAOYSA-N

> <FORMULA>
C29H31NO2

> <MOLECULAR_WEIGHT>
425.572

> <EXACT_MASS>
425.235479242

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19019251758988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl}pyrrolidine

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.204474978333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.954718096281882

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
141.07299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nafoxidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
nafoxidine

> <CAS>
1845-11-0

$$$$