
 CHEMBL342455

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.7604    1.6970    1.0210 C   0  0  0  0  0
    3.0860    1.1769    0.3995 C   0  0  0  0  0
    3.4798   -0.0634    1.2166 C   0  0  0  0  0
    2.7673    0.8392   -1.0655 C   0  0  0  0  0
    4.1413    2.3153    0.5060 C   0  0  0  0  0
    3.8276    3.3661    1.0811 O   0  0  0  0  0
    5.4112    2.1940   -0.0556 N   0  0  0  0  0
    6.0768    0.9357   -0.4068 C   0  0  0  0  0
    7.0708    1.0981   -1.5596 C   0  0  0  0  0
    8.0799    2.1905   -1.2571 C   0  0  0  0  0
    9.4324    2.0349   -1.2361 C   0  0  0  0  0
   10.0557    0.7065   -1.4682 C   0  0  0  0  0
   10.9411    0.4559   -2.5372 C   0  0  0  0  0
   11.4453    1.4885   -3.5326 C   0  0  0  0  0
   10.8244    2.8905   -3.5769 C   0  0  0  0  0
   10.9843    3.6479   -2.2859 C   0  0  0  0  0
   10.3014    3.2295   -1.1397 C   0  0  0  0  0
   10.3949    3.8441    0.0631 N   0  0  0  0  0
   11.1984    4.9267    0.1243 C   0  0  0  0  0
   11.9119    5.4245   -0.9553 C   0  0  0  0  0
   11.8025    4.7724   -2.1798 C   0  0  0  0  0
   11.4734   -0.8456   -2.6744 C   0  0  0  0  0
   11.1599   -1.8569   -1.7666 C   0  0  0  0  0
   10.3306   -1.5941   -0.6865 C   0  0  0  0  0
    9.7942   -0.3158   -0.5324 C   0  0  0  0  0
   11.8240   -3.4297   -1.9729 Cl  0  0  0  0  0
    7.3422    3.4962   -1.0005 C   0  0  0  0  0
    6.3340    3.3276    0.1458 C   0  0  0  0  0
    1.4052    2.5974    0.5062 H   0  0  0  0  0
    1.8887    1.9502    2.0799 H   0  0  0  0  0
    0.9659    0.9448    0.9549 H   0  0  0  0  0
    3.8128    0.2227    2.2209 H   0  0  0  0  0
    4.2805   -0.6520    0.7677 H   0  0  0  0  0
    2.6293   -0.7462    1.3294 H   0  0  0  0  0
    2.4858    1.7430   -1.6183 H   0  0  0  0  0
    1.9324    0.1324   -1.1333 H   0  0  0  0  0
    3.6022    0.3911   -1.6050 H   0  0  0  0  0
    5.3643    0.1721   -0.6983 H   0  0  0  0  0
    6.5861    0.5770    0.4962 H   0  0  0  0  0
    7.5231    0.1304   -1.7865 H   0  0  0  0  0
    6.5232    1.3845   -2.4678 H   0  0  0  0  0
   12.5242    1.6005   -3.3562 H   0  0  0  0  0
   11.3307    1.0581   -4.5366 H   0  0  0  0  0
   11.3031    3.4537   -4.3888 H   0  0  0  0  0
    9.7618    2.8362   -3.8462 H   0  0  0  0  0
   11.2568    5.4039    1.0988 H   0  0  0  0  0
   12.5410    6.3009   -0.8434 H   0  0  0  0  0
   12.3549    5.1436   -3.0387 H   0  0  0  0  0
   12.1555   -1.0651   -3.4940 H   0  0  0  0  0
   10.1020   -2.3683    0.0411 H   0  0  0  0  0
    9.1641   -0.1132    0.3322 H   0  0  0  0  0
    8.0021    4.3342   -0.7633 H   0  0  0  0  0
    6.8075    3.7778   -1.9175 H   0  0  0  0  0
    6.8581    3.1515    1.0939 H   0  0  0  0  0
    5.7756    4.2638    0.2523 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 27  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
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 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL342455

>  <PubChem CID>
14554123

>  <Formula>
C24H27ClN2O

>  <Molecular Weight>
394.943000

>  <IUPAC Name>
1-[4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropan-1-one

>  <XlogP>
5.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

>  <Isomeric SMILES>
CC(C)(C)C(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1

>  <InChI Std. ID>
InChI=1S/C24H27ClN2O/c1-24(2,3)23(28)27-13-10-16(11-14-27)21-20-9-8-19(25)15-18(20)7-6-17-5-4-12-26-22(17)21/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3

>  <InChI Key>
JMZSIRYUEMQBSO-UHFFFAOYSA-N

