Mrv1572010161515252D          

 20 21  0  0  0  0            999 V2000
   -0.0031    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238   -1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108   -1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.8411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 10 14  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09186

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCC(OC1=CC=CC=C1OC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3

> <INCHI_KEY>
ITJNARMNRKSWTA-UHFFFAOYSA-N

> <FORMULA>
C17H21NO2

> <MOLECULAR_WEIGHT>
271.36

> <EXACT_MASS>
271.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.657793805942294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-methoxyphenoxy)-3-phenylpropyl](methyl)amine

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.1376997959999997

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.803137485158887

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
80.85700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nisoxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nisoxetine

> <SYNONYMS>
nisoxetina; Nisoxetine

$$$$