
 CHEMBL198724

 68 71  0  0  0  0  0  0  0  0999 V2000
    1.3407   -0.9822   -1.2913 C   0  0  0  0  0
    2.2445   -0.9982   -0.0197 C   0  0  0  0  0
    1.3168   -1.5589    1.0906 C   0  0  0  0  0
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    3.5575   -3.2391   -0.0862 C   0  0  0  0  0
    4.6615   -4.0015   -0.5071 C   0  0  0  0  0
    5.6826   -3.4545   -1.3027 C   0  0  0  0  0
    5.5424   -2.1113   -1.6765 C   0  0  0  0  0
    4.4462   -1.3484   -1.2582 C   0  0  0  0  0
    6.8608   -4.2486   -1.7225 C   0  0  0  0  0
    8.1457   -3.6744   -1.7759 C   0  0  0  0  0
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    7.8658   -6.3540   -2.4737 C   0  0  0  0  0
    6.7458   -5.6038   -2.0835 C   0  0  0  0  0
    7.7191   -7.7382   -2.8133 C   0  0  0  0  0
    7.6015   -8.8628   -3.0820 N   0  0  0  0  0
    2.7500    0.3758    0.3664 N   0  0  0  0  0
    2.0683    1.5758   -0.1494 C   0  0  0  0  0
    0.9085    2.0184    0.7610 C   0  0  0  0  0
    0.7042    1.5112    1.8618 O   0  0  0  0  0
    0.1261    3.0179    0.1944 N   0  0  0  0  0
   -0.9188    3.7078    0.8481 C   0  0  0  0  0
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   -2.9329    5.0394    0.6573 C   0  0  0  0  0
   -1.8657    4.3660    0.0570 C   0  0  0  0  0
   -4.1230    5.7959   -0.3301 Cl  0  0  0  0  0
   -2.1998    4.5702    4.5430 Cl  0  0  0  0  0
    3.6922    0.6553    1.3738 C   0  0  0  0  0
    4.0459    1.8252    1.5888 O   0  0  0  0  0
    4.2838   -0.4607    2.2518 C   0  0  0  0  0
    5.6691   -0.8090    1.8926 N   0  0  0  0  0
    6.6280    0.2682    2.1345 C   0  0  0  0  0
    7.9693   -0.4562    2.1590 C   0  0  0  0  0
    7.6443   -1.9069    2.4933 C   0  0  0  0  0
    6.1431   -1.9294    2.7092 C   0  0  0  0  0
    1.8550   -0.5623   -2.1636 H   0  0  0  0  0
    0.4242   -0.4018   -1.1326 H   0  0  0  0  0
    1.0270   -1.9985   -1.5641 H   0  0  0  0  0
    0.4089   -0.9506    1.1771 H   0  0  0  0  0
    1.7600   -1.5703    2.0864 H   0  0  0  0  0
    0.9813   -2.5783    0.8716 H   0  0  0  0  0
    2.8126   -3.7315    0.5318 H   0  0  0  0  0
    4.7197   -5.0370   -0.1777 H   0  0  0  0  0
    6.2904   -1.6280   -2.3009 H   0  0  0  0  0
    4.4036   -0.3048   -1.5650 H   0  0  0  0  0
    8.2938   -2.6343   -1.4874 H   0  0  0  0  0
   10.2418   -3.9373   -2.2128 H   0  0  0  0  0
   10.0008   -6.3222   -2.8293 H   0  0  0  0  0
    5.7690   -6.0855   -2.0723 H   0  0  0  0  0
    1.7150    1.4207   -1.1701 H   0  0  0  0  0
    2.7726    2.4144   -0.2056 H   0  0  0  0  0
    0.2267    3.1764   -0.8009 H   0  0  0  0  0
   -0.2849    3.3243    2.8881 H   0  0  0  0  0
   -3.8809    5.6247    2.5049 H   0  0  0  0  0
   -1.8034    4.3335   -1.0274 H   0  0  0  0  0
    3.6863   -1.3641    2.2027 H   0  0  0  0  0
    4.2150   -0.1162    3.2927 H   0  0  0  0  0
    6.4567    0.7587    3.1009 H   0  0  0  0  0
    6.6093    1.0265    1.3459 H   0  0  0  0  0
    8.4618   -0.4045    1.1812 H   0  0  0  0  0
    8.6446   -0.0159    2.8997 H   0  0  0  0  0
    7.9249   -2.5563    1.6559 H   0  0  0  0  0
    8.1827   -2.2522    3.3818 H   0  0  0  0  0
    5.7056   -2.8832    2.3980 H   0  0  0  0  0
    5.9197   -1.7775    3.7736 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 18  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 16 17  3  0  0  0
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 18 19  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
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 20 21  2  0  0  0
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 23 28  1  0  0  0
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 28 58  1  0  0  0
 31 33  1  0  0  0
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 33 34  1  0  0  0
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 34 38  1  0  0  0
 34 35  1  0  0  0
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 35 62  1  0  0  0
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 36 63  1  0  0  0
 36 64  1  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL198724

>  <PubChem CID>
10166088

>  <Formula>
C30H30Cl2N4O2

>  <Molecular Weight>
549.496000

>  <IUPAC Name>
N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide

>  <XlogP>
5.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C1=CC=C(C=C1)C2=CC=CC(=C2)C#N)N(CC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)CN4CCCC4

>  <Isomeric SMILES>
CC(C)(C1=CC=C(C=C1)C2=CC=CC(=C2)C#N)N(CC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)CN4CCCC4

>  <InChI Std. ID>
InChI=1S/C30H30Cl2N4O2/c1-30(2,24-10-8-22(9-11-24)23-7-5-6-21(14-23)18-33)36(29(38)20-35-12-3-4-13-35)19-28(37)34-27-16-25(31)15-26(32)17-27/h5-11,14-17H,3-4,12-13,19-20H2,1-2H3,(H,34,37)

>  <InChI Key>
AKGIRNJXSHNYDR-UHFFFAOYSA-N

