
 CHEMBL196819

 62 65  0  0  0  0  0  0  0  0999 V2000
   -1.4641    4.5404   -3.1602 C   0  0  0  0  0
   -1.2536    3.0382   -3.3005 C   0  0  0  0  0
   -0.2674    2.6984   -2.1977 C   0  0  0  0  0
    0.5910    3.8872   -2.2071 N   0  0  0  0  0
   -0.3243    5.0257   -2.2667 C   0  0  0  0  0
    1.5220    3.9510   -1.0733 C   0  0  0  0  0
    2.4910    2.7557   -1.0830 C   0  0  0  0  0
    2.1917    1.7288   -0.4585 O   0  0  0  0  0
    3.6930    2.8338   -1.7785 N   0  0  0  0  0
    4.0660    3.8649   -2.7508 C   0  0  0  0  0
    3.9255    3.3963   -4.1866 C   0  0  0  0  0
    5.0155    3.3073   -5.0586 C   0  0  0  0  0
    4.8384    2.8772   -6.3877 C   0  0  0  0  0
    3.5711    2.5219   -6.8845 C   0  0  0  0  0
    2.4929    2.6196   -5.9985 C   0  0  0  0  0
    2.6698    3.0524   -4.6866 C   0  0  0  0  0
    3.3491    2.0364   -8.2643 C   0  0  0  0  0
    2.1857    2.3880   -8.9790 C   0  0  0  0  0
    1.9147    1.8653  -10.2464 C   0  0  0  0  0
    2.8165    0.9891  -10.8402 C   0  0  0  0  0
    3.9904    0.6426  -10.1667 C   0  0  0  0  0
    4.2514    1.1615   -8.8908 C   0  0  0  0  0
    4.9232   -0.2549  -10.7777 C   0  0  0  0  0
    5.6835   -0.9842  -11.2722 N   0  0  0  0  0
    4.5862    1.6849   -1.6424 C   0  0  0  0  0
    5.1847    1.5849   -0.2233 C   0  0  0  0  0
    5.3393    2.5699    0.4937 O   0  0  0  0  0
    5.5988    0.2924    0.0798 N   0  0  0  0  0
    6.0724   -0.1795    1.3222 C   0  0  0  0  0
    6.6446   -1.4577    1.3461 C   0  0  0  0  0
    7.1281   -1.9912    2.5427 C   0  0  0  0  0
    7.0287   -1.2762    3.7303 C   0  0  0  0  0
    6.4410   -0.0149    3.7098 C   0  0  0  0  0
    5.9686    0.5383    2.5159 C   0  0  0  0  0
    6.2858    0.8670    5.1811 Cl  0  0  0  0  0
    7.8576   -3.5504    2.5441 Cl  0  0  0  0  0
   -1.4464    5.0233   -4.1432 H   0  0  0  0  0
   -2.4329    4.7529   -2.6953 H   0  0  0  0  0
   -0.8166    2.8180   -4.2834 H   0  0  0  0  0
   -2.1874    2.4748   -3.2169 H   0  0  0  0  0
   -0.7863    2.5740   -1.2396 H   0  0  0  0  0
    0.2763    1.7788   -2.4350 H   0  0  0  0  0
   -0.7198    5.2857   -1.2772 H   0  0  0  0  0
    0.1630    5.9102   -2.6891 H   0  0  0  0  0
    0.9839    3.9330   -0.1168 H   0  0  0  0  0
    2.0916    4.8852   -1.0811 H   0  0  0  0  0
    5.1039    4.1519   -2.5404 H   0  0  0  0  0
    3.4646    4.7681   -2.6258 H   0  0  0  0  0
    6.0150    3.5735   -4.7208 H   0  0  0  0  0
    5.7117    2.8347   -7.0357 H   0  0  0  0  0
    1.4865    2.3447   -6.3071 H   0  0  0  0  0
    1.7949    3.1092   -4.0572 H   0  0  0  0  0
    1.4623    3.0774   -8.5456 H   0  0  0  0  0
    0.9962    2.1397  -10.7607 H   0  0  0  0  0
    2.5964    0.5783  -11.8235 H   0  0  0  0  0
    5.1554    0.8507   -8.3692 H   0  0  0  0  0
    5.4247    1.7703   -2.3419 H   0  0  0  0  0
    4.0266    0.7727   -1.8790 H   0  0  0  0  0
    5.5779   -0.3803   -0.6765 H   0  0  0  0  0
    6.7347   -2.0415    0.4338 H   0  0  0  0  0
    7.3992   -1.6967    4.6608 H   0  0  0  0  0
    5.4982    1.5169    2.5467 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
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 23 24  3  0  0  0
 25 26  1  0  0  0
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 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196819

>  <PubChem CID>
10186370

>  <Formula>
C28H26Cl2N4O2

>  <Molecular Weight>
521.442000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(C1)CC(=O)N(CC2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CC(=O)NC4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CCN(C1)CC(=O)N(CC2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CC(=O)NC4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C28H26Cl2N4O2/c29-24-13-25(30)15-26(14-24)32-27(35)18-34(28(36)19-33-10-1-2-11-33)17-20-6-8-22(9-7-20)23-5-3-4-21(12-23)16-31/h3-9,12-15H,1-2,10-11,17-19H2,(H,32,35)

>  <InChI Key>
FQWZEXWDQQKQLD-UHFFFAOYSA-N

