
 CHEMBL11136

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.0782    0.1689    1.9124 C   0  0  0  0  0
    2.7353    0.0144    0.5635 C   0  0  0  0  0
    2.7486   -1.0832    0.0072 O   0  0  0  0  0
    3.3056    1.1532   -0.0027 N   0  0  0  0  0
    4.1487    0.9392   -1.1863 C   0  0  0  0  0
    4.3781    2.2040   -2.0204 C   0  0  0  0  0
    4.8255    3.3540   -1.1345 C   0  0  0  0  0
    5.9955    4.0414   -1.2311 C   0  0  0  0  0
    7.0187    3.7205   -2.2614 C   0  0  0  0  0
    7.4898    4.6766   -3.1879 C   0  0  0  0  0
    7.0641    6.1354   -3.2577 C   0  0  0  0  0
    5.9027    6.6468   -2.3960 C   0  0  0  0  0
    6.1630    6.4894   -0.9227 C   0  0  0  0  0
    6.3793    7.5833   -0.0820 C   0  0  0  0  0
    6.6600    7.3798    1.2676 C   0  0  0  0  0
    6.6800    6.0696    1.7317 C   0  0  0  0  0
    6.4607    4.9812    0.9551 N   0  0  0  0  0
    6.2130    5.2157   -0.3554 C   0  0  0  0  0
    6.8734    8.5097    2.0029 O   0  0  0  0  0
    7.5366    8.3254    3.2492 C   0  0  0  0  0
    8.4971    4.2891   -4.0999 C   0  0  0  0  0
    9.0380    3.0043   -4.0798 C   0  0  0  0  0
    8.6038    2.0786   -3.1428 C   0  0  0  0  0
    7.6108    2.4407   -2.2327 C   0  0  0  0  0
   10.2705    2.5761   -5.2006 Cl  0  0  0  0  0
    3.7495    3.6152   -0.0922 C   0  0  0  0  0
    3.5686    2.3697    0.7799 C   0  0  0  0  0
    2.8147    0.4771    2.6592 H   0  0  0  0  0
    1.6634   -0.7947    2.2243 H   0  0  0  0  0
    1.2587    0.8891    1.8548 H   0  0  0  0  0
    3.6988    0.1690   -1.8229 H   0  0  0  0  0
    5.1068    0.5431   -0.8275 H   0  0  0  0  0
    5.0695    1.9844   -2.8375 H   0  0  0  0  0
    3.4352    2.4926   -2.5048 H   0  0  0  0  0
    7.9520    6.7383   -3.0199 H   0  0  0  0  0
    6.8050    6.3506   -4.3032 H   0  0  0  0  0
    5.7408    7.7079   -2.6257 H   0  0  0  0  0
    4.9663    6.1419   -2.6655 H   0  0  0  0  0
    6.3494    8.5968   -0.4736 H   0  0  0  0  0
    6.8684    5.8283    2.7721 H   0  0  0  0  0
    7.7586    9.3157    3.6585 H   0  0  0  0  0
    8.4874    7.7973    3.1168 H   0  0  0  0  0
    6.8930    7.8047    3.9654 H   0  0  0  0  0
    8.8771    5.0102   -4.8216 H   0  0  0  0  0
    9.0371    1.0832   -3.1029 H   0  0  0  0  0
    7.3047    1.7153   -1.4808 H   0  0  0  0  0
    3.9518    4.4748    0.5506 H   0  0  0  0  0
    2.8085    3.8447   -0.6096 H   0  0  0  0  0
    4.4703    2.1816    1.3761 H   0  0  0  0  0
    2.7466    2.5511    1.4781 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 27  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 26  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL11136

>  <PubChem CID>
44267139

>  <Formula>
C22H23ClN2O2

>  <Molecular Weight>
382.888000

>  <IUPAC Name>
1-[4-(8-chloro-3-methoxy-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>
3

>  <Canonical SMILES>
CC(=O)N1CCC(=C2C3=C(CCC4=CC(=CN=C42)OC)C=C(C=C3)Cl)CC1

>  <Isomeric SMILES>
CC(=O)N1CCC(=C2C3=C(CCC4=CC(=CN=C42)OC)C=C(C=C3)Cl)CC1

>  <InChI Std. ID>
InChI=1S/C22H23ClN2O2/c1-14(26)25-9-7-15(8-10-25)21-20-6-5-18(23)11-16(20)3-4-17-12-19(27-2)13-24-22(17)21/h5-6,11-13H,3-4,7-10H2,1-2H3

>  <InChI Key>
GYNAMDMVOYKWLO-UHFFFAOYSA-N

