
 CHEMBL3948534

 63 65  0  0  0  0  0  0  0  0999 V2000
    4.9180   -1.7270    0.9052 C   0  0  0  0  0
    4.6040   -1.3588   -0.5511 C   0  0  0  0  0
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    2.7768    0.6912    0.4286 O   0  0  0  0  0
    4.0655    2.4710   -0.5311 C   0  0  0  0  0
    4.4234    2.7250   -2.0025 C   0  0  0  0  0
    4.8546    4.1758   -2.2355 C   0  0  0  0  0
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    5.5158    4.4416    0.0637 C   0  0  0  0  0
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    7.2205    4.0075   -1.6740 C   0  0  0  0  0
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    8.8467    3.9308    0.2603 C   0  0  0  0  0
    9.8990    4.4459    1.0178 C   0  0  0  0  0
   10.5438    5.6030    0.5686 C   0  0  0  0  0
   10.1167    6.2483   -0.5961 C   0  0  0  0  0
    9.0392    5.7439   -1.3242 C   0  0  0  0  0
   10.3512    3.8655    2.2238 N   0  0  0  0  0
    9.7756    2.7985    2.9024 C   0  0  0  0  0
    8.7666    2.1889    2.5590 O   0  0  0  0  0
   10.5552    2.4077    4.1538 C   0  0  0  0  0
    9.6694    1.7896    5.2170 C   0  0  0  0  0
    9.0208    2.5893    6.1774 C   0  0  0  0  0
    8.1605    2.0263    7.1276 C   0  0  0  0  0
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    8.5297   -0.1504    6.1759 C   0  0  0  0  0
    9.3972    0.4076    5.2294 C   0  0  0  0  0
   10.1077   -0.6803    4.0856 Cl  0  0  0  0  0
    9.2389    4.3053    6.2371 Cl  0  0  0  0  0
    4.1736   -1.3169    1.5954 H   0  0  0  0  0
    5.8954   -1.3330    1.2078 H   0  0  0  0  0
    4.9371   -2.8139    1.0434 H   0  0  0  0  0
    6.6720   -1.6343   -1.2219 H   0  0  0  0  0
    5.4789   -1.7482   -2.5177 H   0  0  0  0  0
    5.6721   -3.0886   -1.3749 H   0  0  0  0  0
    2.4340   -1.6058   -0.2841 H   0  0  0  0  0
    3.2403   -3.0238   -0.9394 H   0  0  0  0  0
    2.9599   -1.6097   -1.9704 H   0  0  0  0  0
    5.5770    0.4708   -0.9898 H   0  0  0  0  0
    3.1380    3.0245   -0.3254 H   0  0  0  0  0
    3.5556    2.4947   -2.6330 H   0  0  0  0  0
    5.2229    2.0576   -2.3426 H   0  0  0  0  0
    5.1552    4.3077   -3.2823 H   0  0  0  0  0
    3.9849    4.8317   -2.0994 H   0  0  0  0  0
    6.2755    4.8153    0.7577 H   0  0  0  0  0
    4.6415    5.0808    0.2496 H   0  0  0  0  0
    6.0362    2.3557    0.3791 H   0  0  0  0  0
    4.7868    2.9566    1.4459 H   0  0  0  0  0
    7.4286    4.1665   -2.7409 H   0  0  0  0  0
    7.2004    2.9182   -1.5447 H   0  0  0  0  0
    8.3348    3.0244    0.5638 H   0  0  0  0  0
   11.3746    6.0306    1.1227 H   0  0  0  0  0
   10.6169    7.1542   -0.9300 H   0  0  0  0  0
    8.6984    6.2654   -2.2156 H   0  0  0  0  0
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   11.0855    3.2757    4.5605 H   0  0  0  0  0
   11.3514    1.7181    3.8529 H   0  0  0  0  0
    7.6684    2.6562    7.8656 H   0  0  0  0  0
    7.2354    0.2221    7.8569 H   0  0  0  0  0
    8.3227   -1.2185    6.1677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3948534

>  <PubChem CID>
129626198

>  <Formula>
C25H31Cl2N3O2

>  <Molecular Weight>
476.442000

>  <IUPAC Name>
N-tert-butyl-1-[[3-[[2-(2,6-dichlorophenyl)acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CC3=C(C=CC=C3Cl)Cl

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CC3=C(C=CC=C3Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H31Cl2N3O2/c1-25(2,3)29-24(32)18-10-12-30(13-11-18)16-17-6-4-7-19(14-17)28-23(31)15-20-21(26)8-5-9-22(20)27/h4-9,14,18H,10-13,15-16H2,1-3H3,(H,28,31)(H,29,32)

>  <InChI Key>
APUZQTBXTGNHTM-UHFFFAOYSA-N

