
 CHEMBL372551

 66 69  0  0  0  0  0  0  0  0999 V2000
   -3.9316    2.0958   -0.9035 C   0  0  0  0  0
   -2.6021    2.7760   -0.6206 C   0  0  0  0  0
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   -4.7592    2.6527   -0.4528 H   0  0  0  0  0
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    0.0513    0.2811   -5.7114 H   0  0  0  0  0
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   -7.1701   -4.1539  -11.3627 H   0  0  0  0  0
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  1  5  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL372551

>  <PubChem CID>
11613696

>  <Formula>
C29H28Cl2N4O3

>  <Molecular Weight>
551.468000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC1O)CC(=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)CC(=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/C29H28Cl2N4O3/c30-24-13-25(31)15-26(14-24)33-28(37)18-35(29(38)19-34-10-9-27(36)17-34)11-8-20-4-6-22(7-5-20)23-3-1-2-21(12-23)16-32/h1-7,12-15,27,36H,8-11,17-19H2,(H,33,37)/t27-/m0/s1

>  <InChI Key>
BFVBGCXATBAVRX-MHZLTWQESA-N

