Mrv0541 09211104552D          

 48 50  0  0  0  0            999 V2000
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    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -4.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -4.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -3.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -3.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -2.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -1.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -4.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -4.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -1.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652   -0.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -0.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6166   -3.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1739   -4.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -5.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -6.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -6.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -5.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -5.3387    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
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 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
 21 22  2  0  0  0  0
  8 22  1  0  0  0  0
 17 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2870

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3

> <INCHI_KEY>
InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26641012449288

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.209598842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-2-methylpropyl)dimethylamine

> <JCHEM_LOGP>
4.7578923536666675

> <JCHEM_MASS>
294.4338

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.02200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_TRADITIONAL_IUPAC>
trimipramine

$$$$