Mrv0541 09211104402D          

 40 42  0  0  0  0            999 V2000
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -0.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320   -0.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9525    1.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4316    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    3.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    3.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2805

> <SMILES>
CNCCC(OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3

> <INCHI_KEY>
InChIKey=ZEUITGRIYCTCEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97554204046188

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
297.118734925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19NOS

> <JCHEM_IUPAC>
methyl[3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

> <JCHEM_LOGP>
4.197729191333333

> <JCHEM_MASS>
297.415

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
87.73390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_TRADITIONAL_IUPAC>
duloxetine

$$$$