
 CHEMBL198562

 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.4982   -1.9453   -1.8028 C   0  0  0  0  0
   -2.5258   -0.6130   -1.0798 C   0  0  0  0  0
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    0.7040    7.5376   -6.1620 C   0  0  0  0  0
    0.4101    8.0716   -7.4240 C   0  0  0  0  0
    0.0162    9.4071   -7.5492 C   0  0  0  0  0
   -0.0731   10.2326   -6.4342 C   0  0  0  0  0
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    0.6410    8.3791   -5.0474 C   0  0  0  0  0
    0.1671   10.7263   -3.7970 Cl  0  0  0  0  0
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   -2.6701   -1.8182   -2.8778 H   0  0  0  0  0
   -2.7108   -0.7755   -0.0107 H   0  0  0  0  0
   -3.3249    0.0417   -1.4449 H   0  0  0  0  0
    0.5940   -1.1208   -1.8846 H   0  0  0  0  0
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   -0.6077   -2.5922   -3.4054 H   0  0  0  0  0
   -1.8917    1.4712   -2.5076 H   0  0  0  0  0
   -1.1731    0.1141   -3.3716 H   0  0  0  0  0
    1.1014    0.8772   -2.5232 H   0  0  0  0  0
    0.2882    2.2185   -1.6785 H   0  0  0  0  0
    2.1069    3.2743   -2.0137 H   0  0  0  0  0
    2.9839    4.2953   -3.1292 H   0  0  0  0  0
    4.1267    2.2810   -4.1132 H   0  0  0  0  0
    3.2758    1.2338   -3.0068 H   0  0  0  0  0
    6.0547    3.5953   -3.3651 H   0  0  0  0  0
    7.7474    4.0011   -1.6599 H   0  0  0  0  0
    5.3253    1.8981    1.2317 H   0  0  0  0  0
    3.6659    1.4465   -0.4923 H   0  0  0  0  0
    8.2265    5.2470    0.2861 H   0  0  0  0  0
    9.9174    5.6796    2.0068 H   0  0  0  0  0
   10.3841    4.0015    3.7643 H   0  0  0  0  0
    7.4829    1.3563    2.0044 H   0  0  0  0  0
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    2.6237    3.9476   -5.5785 H   0  0  0  0  0
    1.0916    5.6702   -6.9760 H   0  0  0  0  0
    0.4618    7.4522   -8.3151 H   0  0  0  0  0
   -0.3904   11.2664   -6.5334 H   0  0  0  0  0
    0.8930    8.0245   -4.0521 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL198562

>  <PubChem CID>
10281308

>  <Formula>
C30H30Cl2N4O3

>  <Molecular Weight>
565.495000

>  <IUPAC Name>
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC1O)CCC(=O)N(CCC2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CC(=O)NC4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(C[C@H]1O)CCC(=O)N(CCC2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CC(=O)NC4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C30H30Cl2N4O3/c31-25-15-26(32)17-27(16-25)34-29(38)20-36(30(39)10-12-35-11-9-28(37)19-35)13-8-21-4-6-23(7-5-21)24-3-1-2-22(14-24)18-33/h1-7,14-17,28,37H,8-13,19-20H2,(H,34,38)/t28-/m0/s1

>  <InChI Key>
BUGRTZMNHWAJRY-NDEPHWFRSA-N

