
 CHEMBL139760

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.3213    0.3604    1.4282 C   0  0  0  0  0
    2.2961    0.1670    0.2940 C   0  0  0  0  0
    2.4142   -0.9400   -0.2325 O   0  0  0  0  0
    3.0165    1.2835   -0.1221 N   0  0  0  0  0
    4.0916    1.0567   -1.0983 C   0  0  0  0  0
    4.4062    2.3022   -1.9303 C   0  0  0  0  0
    4.6922    3.4858   -1.0160 C   0  0  0  0  0
    5.8574    4.1867   -0.9766 C   0  0  0  0  0
    5.9724    5.3673   -0.0899 C   0  0  0  0  0
    6.0925    5.2239    1.2984 C   0  0  0  0  0
    6.2060    6.3527    2.1133 C   0  0  0  0  0
    6.2175    7.6290    1.5396 C   0  0  0  0  0
    6.1257    7.7727    0.1504 C   0  0  0  0  0
    6.0099    6.6446   -0.6731 C   0  0  0  0  0
    5.9631    6.7763   -2.1769 C   0  0  0  0  0
    7.2389    6.2464   -2.8450 C   0  0  0  0  0
    7.6113    4.7830   -2.7097 C   0  0  0  0  0
    6.9975    3.8439   -1.8690 C   0  0  0  0  0
    7.4376    2.5614   -1.7482 N   0  0  0  0  0
    8.4910    2.1804   -2.4978 C   0  0  0  0  0
    9.1513    3.0220   -3.3682 C   0  0  0  0  0
    8.7077    4.3353   -3.4682 C   0  0  0  0  0
    6.3539    9.0683    2.4863 Cl  0  0  0  0  0
    6.3250    6.1021    3.8187 Cl  0  0  0  0  0
    3.4655    3.7489   -0.1571 C   0  0  0  0  0
    3.1224    2.5094    0.6806 C   0  0  0  0  0
    1.8502    0.6566    2.3377 H   0  0  0  0  0
    0.8066   -0.5848    1.6275 H   0  0  0  0  0
    0.5688    1.1054    1.1567 H   0  0  0  0  0
    3.8167    0.2371   -1.7715 H   0  0  0  0  0
    4.9771    0.7345   -0.5360 H   0  0  0  0  0
    5.2092    2.0783   -2.6353 H   0  0  0  0  0
    3.5358    2.5524   -2.5519 H   0  0  0  0  0
    6.0984    4.2292    1.7391 H   0  0  0  0  0
    6.1533    8.7674   -0.2897 H   0  0  0  0  0
    5.8419    7.8330   -2.4470 H   0  0  0  0  0
    5.0735    6.2677   -2.5691 H   0  0  0  0  0
    8.0908    6.8325   -2.4731 H   0  0  0  0  0
    7.1491    6.4628   -3.9181 H   0  0  0  0  0
    8.7997    1.1466   -2.3722 H   0  0  0  0  0
    9.9969    2.6693   -3.9475 H   0  0  0  0  0
    9.2282    5.0188   -4.1359 H   0  0  0  0  0
    3.5694    4.6099    0.5073 H   0  0  0  0  0
    2.6228    3.9838   -0.8208 H   0  0  0  0  0
    3.8975    2.3317    1.4367 H   0  0  0  0  0
    2.1862    2.6978    1.2128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 26  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 25  1  0  0  0
  7  8  2  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 15 16  1  0  0  0
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 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL139760

>  <PubChem CID>
14554145

>  <Formula>
C21H20Cl2N2O

>  <Molecular Weight>
387.304000

>  <IUPAC Name>
1-[4-(8,9-dichloro-5,6-dihydrobenzo[1,2]cyclohepta[3,4-b]pyridin-11-ylidene)piperidin-1-yl]ethanone

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)N1CCC(=C2C3=CC(=C(C=C3CCC4=C2N=CC=C4)Cl)Cl)CC1

>  <Isomeric SMILES>
CC(=O)N1CCC(=C2C3=CC(=C(C=C3CCC4=C2N=CC=C4)Cl)Cl)CC1

>  <InChI Std. ID>
InChI=1S/C21H20Cl2N2O/c1-13(26)25-9-6-14(7-10-25)20-17-12-19(23)18(22)11-16(17)5-4-15-3-2-8-24-21(15)20/h2-3,8,11-12H,4-7,9-10H2,1H3

>  <InChI Key>
JMNWUROIQQVCMZ-UHFFFAOYSA-N

