
 CHEMBL124466

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.0427    5.7208    2.4530 C   0  0  0  0  0
    3.0180    4.6238    2.3042 C   0  0  0  0  0
    2.1015    4.5284    3.1216 O   0  0  0  0  0
    3.1523    3.7663    1.2186 N   0  0  0  0  0
    2.2077    2.6679    1.0767 C   0  0  0  0  0
    4.2943    3.7749    0.2977 C   0  0  0  0  0
    5.4582    2.9143    0.8005 C   0  0  0  0  0
    6.6139    2.9073   -0.1680 C   0  0  0  0  0
    7.7607    3.6270   -0.1118 C   0  0  0  0  0
    8.7587    3.4277   -1.2028 C   0  0  0  0  0
    9.3721    4.4911   -1.9010 C   0  0  0  0  0
    9.1472    5.9714   -1.6456 C   0  0  0  0  0
    7.9205    6.4158   -0.8463 C   0  0  0  0  0
    8.0052    5.9975    0.5948 C   0  0  0  0  0
    7.9417    4.6479    0.9444 C   0  0  0  0  0
    8.0322    4.2056    2.2213 N   0  0  0  0  0
    8.1890    5.1372    3.1854 C   0  0  0  0  0
    8.2558    6.4974    2.9385 C   0  0  0  0  0
    8.1631    6.9330    1.6212 C   0  0  0  0  0
   10.3297    4.1848   -2.8964 C   0  0  0  0  0
   10.6723    2.8676   -3.1951 C   0  0  0  0  0
   10.0861    1.8223   -2.4999 C   0  0  0  0  0
    9.1461    2.1031   -1.5074 C   0  0  0  0  0
   11.8386    2.5397   -4.4157 Cl  0  0  0  0  0
    5.0423    5.3001    2.5672 H   0  0  0  0  0
    3.8195    6.3023    3.3528 H   0  0  0  0  0
    4.0026    6.3961    1.5953 H   0  0  0  0  0
    1.3727    2.7453    1.7774 H   0  0  0  0  0
    2.7292    1.7236    1.2572 H   0  0  0  0  0
    1.8090    2.6754    0.0581 H   0  0  0  0  0
    4.6314    4.8054    0.1488 H   0  0  0  0  0
    3.9447    3.4189   -0.6791 H   0  0  0  0  0
    5.1236    1.8767    0.9263 H   0  0  0  0  0
    5.7590    3.2331    1.8013 H   0  0  0  0  0
    6.4658    2.2161   -0.9976 H   0  0  0  0  0
   10.0520    6.3605   -1.1582 H   0  0  0  0  0
    9.0773    6.4657   -2.6244 H   0  0  0  0  0
    7.8500    7.5098   -0.9015 H   0  0  0  0  0
    6.9949    6.0346   -1.2956 H   0  0  0  0  0
    8.2588    4.7478    4.1971 H   0  0  0  0  0
    8.3815    7.2013    3.7537 H   0  0  0  0  0
    8.2213    7.9962    1.4026 H   0  0  0  0  0
   10.8210    4.9914   -3.4384 H   0  0  0  0  0
   10.3590    0.7922   -2.7103 H   0  0  0  0  0
    8.7237    1.2676   -0.9502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
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  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL124466

>  <PubChem CID>
14885640

>  <Formula>
C20H21ClN2O

>  <Molecular Weight>
340.851000

>  <IUPAC Name>
N-[(3E)-3-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)propyl]-N-methylacetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)N(C)CCC=C1C2=C(CCC3=C1N=CC=C3)C=C(C=C2)Cl

>  <Isomeric SMILES>
CC(=O)N(C)CC/C=C/1\C2=C(CCC3=C1N=CC=C3)C=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O/c1-14(24)23(2)12-4-6-19-18-10-9-17(21)13-16(18)8-7-15-5-3-11-22-20(15)19/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3/b19-6+

>  <InChI Key>
JHOJSIPGICNRRG-KPSZGOFPSA-N

