
 CHEMBL10903

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.2125    0.5217    2.2069 C   0  0  0  0  0
    2.8916    0.3272    0.8746 C   0  0  0  0  0
    2.9373   -0.7924    0.3637 O   0  0  0  0  0
    3.4484    1.4536    0.2712 N   0  0  0  0  0
    4.3281    1.2090   -0.8786 C   0  0  0  0  0
    4.5307    2.4344   -1.7744 C   0  0  0  0  0
    4.9032    3.6549   -0.9490 C   0  0  0  0  0
    6.0388    4.3941   -1.0727 C   0  0  0  0  0
    7.1018    4.0397   -2.0501 C   0  0  0  0  0
    7.5426    4.9287   -3.0537 C   0  0  0  0  0
    7.0495    6.3519   -3.2607 C   0  0  0  0  0
    5.8398    6.8732   -2.4761 C   0  0  0  0  0
    6.0611    6.8656   -0.9874 C   0  0  0  0  0
    6.1647    5.6527   -0.3008 C   0  0  0  0  0
    6.3652    5.5486    1.0337 N   0  0  0  0  0
    6.4658    6.7082    1.7150 C   0  0  0  0  0
    6.3712    7.9618    1.1290 C   0  0  0  0  0
    6.1664    8.0415   -0.2452 C   0  0  0  0  0
    6.6594    6.6912    3.0825 O   0  0  0  0  0
    6.7683    5.3744    3.6126 C   0  0  0  0  0
    8.5817    4.5086   -3.9144 C   0  0  0  0  0
    9.1825    3.2589   -3.7697 C   0  0  0  0  0
    8.7790    2.4036   -2.7555 C   0  0  0  0  0
    7.7546    2.7987   -1.8952 C   0  0  0  0  0
   10.4490    2.7887   -4.8344 Cl  0  0  0  0  0
    3.7943    3.9236    0.0566 C   0  0  0  0  0
    3.6494    2.7193    0.9929 C   0  0  0  0  0
    2.9339    0.8719    2.9501 H   0  0  0  0  0
    1.8114   -0.4369    2.5504 H   0  0  0  0  0
    1.3807    1.2238    2.1127 H   0  0  0  0  0
    3.9239    0.3892   -1.4835 H   0  0  0  0  0
    5.2908    0.8699   -0.4766 H   0  0  0  0  0
    5.2525    2.1985   -2.5600 H   0  0  0  0  0
    3.5909    2.6549   -2.2988 H   0  0  0  0  0
    7.8996    7.0176   -3.0555 H   0  0  0  0  0
    6.8095    6.4626   -4.3269 H   0  0  0  0  0
    5.6293    7.8985   -2.8067 H   0  0  0  0  0
    4.9393    6.2957   -2.7208 H   0  0  0  0  0
    6.4561    8.8577    1.7340 H   0  0  0  0  0
    6.0910    9.0144   -0.7230 H   0  0  0  0  0
    6.9310    5.4625    4.6912 H   0  0  0  0  0
    7.6281    4.8442    3.1885 H   0  0  0  0  0
    5.8423    4.8085    3.4615 H   0  0  0  0  0
    8.9377    5.1776   -4.6962 H   0  0  0  0  0
    9.2583    1.4383   -2.6189 H   0  0  0  0  0
    7.4693    2.1302   -1.0846 H   0  0  0  0  0
    3.9460    4.8229    0.6574 H   0  0  0  0  0
    2.8554    4.0831   -0.4897 H   0  0  0  0  0
    4.5486    2.5993    1.6101 H   0  0  0  0  0
    2.8104    2.9030    1.6695 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 14  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 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  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>
CHEMBL10903

>  <PubChem CID>
18715386

>  <Formula>
C22H23ClN2O2

>  <Molecular Weight>
382.888000

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

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

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

>  <InChI Key>
FVYIBPNHJQUMIF-UHFFFAOYSA-N

