
 CHEMBL146215

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.8951    0.1196    0.1908 C   0  0  0  0  0
    2.3460    0.0855    0.0207 N   0  0  0  0  0
    2.8144   -1.2344   -0.4432 C   0  0  0  0  0
    2.5495   -1.5259   -1.9306 C   0  0  0  0  0
    3.1444   -0.4283   -2.8032 C   0  0  0  0  0
    4.0484   -0.6119   -3.8044 C   0  0  0  0  0
    4.4079    0.5193   -4.6922 C   0  0  0  0  0
    5.2126    1.5843   -4.2732 C   0  0  0  0  0
    5.5337    2.6072   -5.1659 C   0  0  0  0  0
    5.0745    2.5561   -6.4825 C   0  0  0  0  0
    4.2972    1.4799   -6.9143 C   0  0  0  0  0
    3.9594    0.4544   -6.0225 C   0  0  0  0  0
    3.1481   -0.7424   -6.4542 C   0  0  0  0  0
    3.9317   -1.9297   -6.5784 O   0  0  0  0  0
    4.4735   -2.5066   -5.4565 C   0  0  0  0  0
    5.0318   -3.7676   -5.7174 C   0  0  0  0  0
    5.6903   -4.4875   -4.7208 C   0  0  0  0  0
    5.8242   -3.9398   -3.4516 C   0  0  0  0  0
    5.2830   -2.6827   -3.1805 C   0  0  0  0  0
    4.5657   -1.9644   -4.1593 C   0  0  0  0  0
    2.5527    0.9102   -2.3791 C   0  0  0  0  0
    2.8185    1.1549   -0.8807 C   0  0  0  0  0
    0.5841    1.0834    0.6092 H   0  0  0  0  0
    0.5774   -0.6450    0.9085 H   0  0  0  0  0
    0.3449   -0.0397   -0.7415 H   0  0  0  0  0
    2.3695   -2.0274    0.1706 H   0  0  0  0  0
    3.8950   -1.2938   -0.2578 H   0  0  0  0  0
    2.9181   -2.5257   -2.1690 H   0  0  0  0  0
    1.4686   -1.5707   -2.1174 H   0  0  0  0  0
    5.5881    1.6201   -3.2540 H   0  0  0  0  0
    6.1508    3.4396   -4.8380 H   0  0  0  0  0
    5.3344    3.3504   -7.1780 H   0  0  0  0  0
    3.9667    1.4420   -7.9493 H   0  0  0  0  0
    2.7225   -0.5488   -7.4460 H   0  0  0  0  0
    2.2839   -0.9142   -5.7999 H   0  0  0  0  0
    4.9609   -4.1868   -6.7187 H   0  0  0  0  0
    6.1153   -5.4620   -4.9446 H   0  0  0  0  0
    6.3588   -4.4814   -2.6756 H   0  0  0  0  0
    5.4292   -2.2560   -2.1901 H   0  0  0  0  0
    2.9457    1.7600   -2.9406 H   0  0  0  0  0
    1.4737    0.9003   -2.5769 H   0  0  0  0  0
    3.9007    1.2684   -0.7295 H   0  0  0  0  0
    2.3808    2.1159   -0.5824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 21  1  0  0  0
  5  6  2  0  0  0
  6 20  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
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 15 16  2  0  0  0
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 16 17  1  0  0  0
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 19 20  2  0  0  0
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 21 22  1  0  0  0
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 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL146215

>  <PubChem CID>
14175796

>  <Formula>
C20H21NO

>  <Molecular Weight>
291.394000

>  <IUPAC Name>
4-(6H-benzo[c][1]benzoxepin-11-ylidene)-1-methylpiperidine

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC(=C2C3=CC=CC=C3COC4=CC=CC=C42)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=CC=CC=C3COC4=CC=CC=C42)CC1

>  <InChI Std. ID>
InChI=1S/C20H21NO/c1-21-12-10-15(11-13-21)20-17-7-3-2-6-16(17)14-22-19-9-5-4-8-18(19)20/h2-9H,10-14H2,1H3

>  <InChI Key>
GWALUVXPYMFLHM-UHFFFAOYSA-N

