
 CHEMBL472300

 62 65  0  0  0  0  0  0  0  0999 V2000
   -1.3216    0.2094    0.8342 C   0  0  0  0  0
   -0.8825   -0.3787   -0.5002 C   0  0  0  0  0
    0.6197   -0.5868   -0.6476 C   0  0  0  0  0
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    1.7969    1.2561    0.7364 C   0  0  0  0  0
    0.6393    1.5901    1.6927 C   0  0  0  0  0
   -0.7723    1.6058    1.1149 C   0  0  0  0  0
    2.7049    0.3200    1.3972 N   0  0  0  0  0
    4.0630    0.4794    1.4598 C   0  0  0  0  0
    4.6228    1.4951    1.0596 O   0  0  0  0  0
    4.7566   -0.5799    2.0434 N   0  0  0  0  0
    4.0976   -1.7445    2.6435 C   0  0  0  0  0
    5.0448   -2.8808    3.0581 C   0  0  0  0  0
    6.2383   -2.4553    3.8211 N   0  0  0  0  0
    6.9511   -1.4891    2.9424 C   0  0  0  0  0
    6.1228   -0.2731    2.4814 C   0  0  0  0  0
    5.9044   -1.8604    5.1561 C   0  0  0  0  0
    4.9918   -2.7610    6.0112 C   0  0  0  0  0
    5.2869   -4.1161    6.2483 C   0  0  0  0  0
    4.4279   -4.9186    7.0042 C   0  0  0  0  0
    3.2563   -4.3785    7.5249 C   0  0  0  0  0
    2.9407   -3.0407    7.3039 C   0  0  0  0  0
    3.8067   -2.2342    6.5584 C   0  0  0  0  0
    2.1873   -5.3727    8.4350 Cl  0  0  0  0  0
    7.1711   -1.4675    5.9380 C   0  0  0  0  0
    7.3648   -0.1819    6.4909 C   0  0  0  0  0
    8.5776    0.1307    7.1358 C   0  0  0  0  0
    9.5829   -0.8307    7.2665 C   0  0  0  0  0
    9.3950   -2.1065    6.7508 C   0  0  0  0  0
    8.2094   -2.4153    6.0869 C   0  0  0  0  0
    8.9133    1.7025    7.7819 Cl  0  0  0  0  0
    6.1250    1.0297    6.3722 Cl  0  0  0  0  0
   -2.4173    0.2698    0.8230 H   0  0  0  0  0
   -1.0613   -0.4756    1.6504 H   0  0  0  0  0
   -1.2469    0.2556   -1.3176 H   0  0  0  0  0
   -1.3766   -1.3507   -0.6240 H   0  0  0  0  0
    0.9802   -1.2826    0.1177 H   0  0  0  0  0
    0.7859   -1.0859   -1.6109 H   0  0  0  0  0
    2.3613    0.5198   -1.1956 H   0  0  0  0  0
    0.8997    1.4818   -1.2272 H   0  0  0  0  0
    2.3505    2.1882    0.5642 H   0  0  0  0  0
    0.6512    0.9194    2.5628 H   0  0  0  0  0
    0.8386    2.5865    2.1112 H   0  0  0  0  0
   -1.4247    2.0695    1.8665 H   0  0  0  0  0
   -0.8315    2.2443    0.2266 H   0  0  0  0  0
    2.2964   -0.5361    1.7212 H   0  0  0  0  0
    3.3899   -2.1544    1.9140 H   0  0  0  0  0
    3.5185   -1.3895    3.5032 H   0  0  0  0  0
    4.4775   -3.6514    3.5907 H   0  0  0  0  0
    5.3954   -3.3875    2.1479 H   0  0  0  0  0
    7.8810   -1.1414    3.4063 H   0  0  0  0  0
    7.2800   -2.0378    2.0491 H   0  0  0  0  0
    6.0427    0.4566    3.2954 H   0  0  0  0  0
    6.6531    0.2285    1.6628 H   0  0  0  0  0
    5.3221   -0.9583    4.9546 H   0  0  0  0  0
    6.1791   -4.5674    5.8220 H   0  0  0  0  0
    4.6761   -5.9632    7.1724 H   0  0  0  0  0
    2.0229   -2.6199    7.7064 H   0  0  0  0  0
    3.5397   -1.1907    6.3983 H   0  0  0  0  0
   10.5180   -0.5877    7.7655 H   0  0  0  0  0
   10.1746   -2.8582    6.8499 H   0  0  0  0  0
    8.1057   -3.4092    5.6553 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 27 28  2  0  0  0
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 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472300

>  <PubChem CID>
44560201

>  <Formula>
C25H30Cl3N3O

>  <Molecular Weight>
494.885000

>  <IUPAC Name>
4-[(4-chlorophenyl)-(2,3-dichlorophenyl)methyl]-N-cycloheptylpiperazine-1-carboxamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCCC(CC1)NC(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=C(C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
C1CCCC(CC1)NC(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=C(C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H30Cl3N3O/c26-19-12-10-18(11-13-19)24(21-8-5-9-22(27)23(21)28)30-14-16-31(17-15-30)25(32)29-20-6-3-1-2-4-7-20/h5,8-13,20,24H,1-4,6-7,14-17H2,(H,29,32)

>  <InChI Key>
AQPNOTUHFDEZEY-UHFFFAOYSA-N

