
 CHEMBL58331

 69 71  0  0  0  0  0  0  0  0999 V2000
    3.0488    7.5832   -5.5537 C   0  0  0  0  0
    2.2143    6.4445   -6.0790 C   0  0  0  0  0
    1.0046    6.5774   -6.2635 O   0  0  0  0  0
    2.7966    5.2438   -6.3539 N   0  0  0  0  0
    4.1771    4.8412   -6.1697 C   0  0  0  0  0
    4.4689    4.4963   -4.7082 C   0  0  0  0  0
    5.9451    4.1349   -4.4343 C   0  0  0  0  0
    6.9221    5.2919   -4.7008 C   0  0  0  0  0
    6.8039    6.3976   -3.6485 C   0  0  0  0  0
    6.9996    5.9225   -2.2733 N   0  0  0  0  0
    6.0746    4.8171   -1.9694 C   0  0  0  0  0
    6.1269    3.6616   -2.9797 C   0  0  0  0  0
    8.3877    5.5717   -1.9311 C   0  0  0  0  0
    9.3633    6.7509   -2.0742 C   0  0  0  0  0
   10.7657    6.4744   -1.4756 C   0  0  0  0  0
   11.5227    5.3757   -2.2635 C   0  0  0  0  0
   12.6740    4.7949   -1.5569 N   0  0  0  0  0
   13.9827    5.3267   -1.9177 C   0  0  0  0  0
   12.6366    3.8062   -0.5673 C   0  0  0  0  0
   13.6495    3.3914   -0.0028 O   0  0  0  0  0
   11.3542    3.2231   -0.1029 C   0  0  0  0  0
   11.1214    3.1989    1.2792 C   0  0  0  0  0
    9.9726    2.5944    1.7904 C   0  0  0  0  0
    9.0514    2.0094    0.9231 C   0  0  0  0  0
    9.2935    2.0009   -0.4511 C   0  0  0  0  0
   10.4567    2.5838   -0.9631 C   0  0  0  0  0
   11.5364    7.7942   -1.4243 C   0  0  0  0  0
   11.8710    8.3586   -0.1830 C   0  0  0  0  0
   12.5421    9.5867   -0.1094 C   0  0  0  0  0
   12.8887   10.2632   -1.2831 C   0  0  0  0  0
   12.5614    9.7132   -2.5210 C   0  0  0  0  0
   11.8865    8.4906   -2.5935 C   0  0  0  0  0
   13.7140   11.7812   -1.2717 Cl  0  0  0  0  0
   12.9009   10.2133    1.4602 Cl  0  0  0  0  0
    4.1081    7.3461   -5.4658 H   0  0  0  0  0
    2.6793    7.8614   -4.5625 H   0  0  0  0  0
    2.9499    8.4351   -6.2321 H   0  0  0  0  0
    2.1327    4.5484   -6.6756 H   0  0  0  0  0
    4.8154    5.6441   -6.5440 H   0  0  0  0  0
    4.3431    3.9636   -6.8035 H   0  0  0  0  0
    3.8368    3.6427   -4.4276 H   0  0  0  0  0
    4.1482    5.3206   -4.0626 H   0  0  0  0  0
    6.2087    3.3015   -5.0986 H   0  0  0  0  0
    6.7725    5.7179   -5.6973 H   0  0  0  0  0
    7.9468    4.8988   -4.7040 H   0  0  0  0  0
    7.4909    7.2140   -3.8923 H   0  0  0  0  0
    5.8106    6.8582   -3.7131 H   0  0  0  0  0
    6.2632    4.4295   -0.9604 H   0  0  0  0  0
    5.0553    5.2209   -1.9315 H   0  0  0  0  0
    7.0912    3.1454   -2.8927 H   0  0  0  0  0
    5.3618    2.9189   -2.7239 H   0  0  0  0  0
    8.7298    4.7287   -2.5374 H   0  0  0  0  0
    8.4140    5.2469   -0.8835 H   0  0  0  0  0
    8.9268    7.6273   -1.5752 H   0  0  0  0  0
    9.4752    7.0122   -3.1334 H   0  0  0  0  0
   10.6212    6.1220   -0.4460 H   0  0  0  0  0
   11.8755    5.7531   -3.2311 H   0  0  0  0  0
   10.8484    4.5619   -2.5151 H   0  0  0  0  0
   13.9661    6.4170   -1.8620 H   0  0  0  0  0
   14.2083    5.0185   -2.9428 H   0  0  0  0  0
   14.7787    4.9660   -1.2614 H   0  0  0  0  0
   11.8549    3.6256    1.9610 H   0  0  0  0  0
    9.8083    2.5626    2.8649 H   0  0  0  0  0
    8.1591    1.5332    1.3231 H   0  0  0  0  0
    8.5877    1.5137   -1.1194 H   0  0  0  0  0
   10.6665    2.5007   -2.0250 H   0  0  0  0  0
   11.6012    7.8447    0.7378 H   0  0  0  0  0
   12.8214   10.2343   -3.4412 H   0  0  0  0  0
   11.6318    8.0966   -3.5755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 18 60  1  0  0  0
 18 61  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 26 66  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL58331

>  <PubChem CID>
22405753

>  <Formula>
C27H35Cl2N3O2

>  <Molecular Weight>
504.496000

>  <IUPAC Name>
N-[4-[4-(2-acetamidoethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NCCC1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CC(=O)NCCC1CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H35Cl2N3O2/c1-20(33)30-14-10-21-11-15-32(16-12-21)17-13-24(23-8-9-25(28)26(29)18-23)19-31(2)27(34)22-6-4-3-5-7-22/h3-9,18,21,24H,10-17,19H2,1-2H3,(H,30,33)

>  <InChI Key>
GBOCBIASBIMNAJ-UHFFFAOYSA-N

