
 CHEMBL334127

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.2767    0.4295    1.4758 C   0  0  0  0  0
    2.2156    0.2197    0.3143 C   0  0  0  0  0
    2.2778   -0.8807   -0.2351 O   0  0  0  0  0
    2.9698    1.3143   -0.1005 N   0  0  0  0  0
    4.0083    1.0621   -1.1054 C   0  0  0  0  0
    4.3746    2.3101   -1.9155 C   0  0  0  0  0
    4.7074    3.4712   -0.9912 C   0  0  0  0  0
    5.8824    4.1561   -0.9526 C   0  0  0  0  0
    7.0154    3.8204   -1.8556 C   0  0  0  0  0
    7.5743    4.7554   -2.7546 C   0  0  0  0  0
    7.1602    6.2126   -2.8952 C   0  0  0  0  0
    5.9219    6.7433   -2.1636 C   0  0  0  0  0
    6.0228    6.6106   -0.6681 C   0  0  0  0  0
    5.9976    5.3455   -0.0772 C   0  0  0  0  0
    6.0861    5.1313    1.2577 N   0  0  0  0  0
    6.2102    6.2268    2.0363 C   0  0  0  0  0
    6.2426    7.5234    1.5477 C   0  0  0  0  0
    6.1460    7.7174    0.1729 C   0  0  0  0  0
    8.6604    4.3485   -3.5605 C   0  0  0  0  0
    9.1984    3.0651   -3.4648 C   0  0  0  0  0
    8.6726    2.1713   -2.5433 C   0  0  0  0  0
    7.6021    2.5449   -1.7359 C   0  0  0  0  0
    9.3498    0.5969   -2.3941 Cl  0  0  0  0  0
    3.5055    3.7573   -0.1024 C   0  0  0  0  0
    3.1497    2.5169    0.7250 C   0  0  0  0  0
    1.8397    0.6806    2.3786 H   0  0  0  0  0
    0.7251   -0.4966    1.6662 H   0  0  0  0  0
    0.5522    1.2130    1.2393 H   0  0  0  0  0
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    4.8874    0.6807   -0.5716 H   0  0  0  0  0
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    8.0220    6.8195   -2.5842 H   0  0  0  0  0
    7.0055    6.4063   -3.9652 H   0  0  0  0  0
    5.7914    7.8010   -2.4263 H   0  0  0  0  0
    5.0145    6.2394   -2.5202 H   0  0  0  0  0
    6.2863    6.0296    3.1020 H   0  0  0  0  0
    6.3441    8.3647    2.2244 H   0  0  0  0  0
    6.1721    8.7252   -0.2322 H   0  0  0  0  0
    9.1086    5.0493   -4.2636 H   0  0  0  0  0
   10.0366    2.7809   -4.0948 H   0  0  0  0  0
    7.2205    1.8401   -1.0000 H   0  0  0  0  0
    3.6454    4.6040    0.5734 H   0  0  0  0  0
    2.6560    4.0239   -0.7450 H   0  0  0  0  0
    3.9438    2.2954    1.4493 H   0  0  0  0  0
    2.2397    2.7278    1.2943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 25  1  0  0  0
  4  5  1  0  0  0
  5  6  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 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL334127

>  <PubChem CID>
14885627

>  <Formula>
C21H21ClN2O

>  <Molecular Weight>
352.862000

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

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-16(9-12-24)20-19-13-18(22)7-6-15(19)4-5-17-3-2-10-23-21(17)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3

>  <InChI Key>
HKOAZVBUNRGWIO-UHFFFAOYSA-N

