
 CHEMBL412023

 85 88  0  0  0  0  0  0  0  0999 V2000
    1.6137   -2.4582    2.2195 C   0  0  0  0  0
    2.8763   -2.1014    1.4934 C   0  0  0  0  0
    3.2426   -0.7647    1.3299 C   0  0  0  0  0
    4.4040   -0.3863    0.6103 C   0  0  0  0  0
    5.2241   -1.3928    0.0384 C   0  0  0  0  0
    4.8272   -2.7337    0.2083 C   0  0  0  0  0
    3.6722   -3.0838    0.9158 C   0  0  0  0  0
    6.3908   -1.0567   -0.6754 N   0  0  0  0  0
    6.8329   -1.9818   -1.7474 C   0  0  0  0  0
    7.9525   -1.3357   -2.5882 C   0  0  0  0  0
    9.0271   -0.6808   -1.8117 N   0  0  0  0  0
    8.5780    0.0350   -0.6178 C   0  0  0  0  0
    7.5287   -0.7350    0.2098 C   0  0  0  0  0
   10.2038   -0.4350   -2.5198 C   0  0  0  0  0
   10.5625   -1.2348   -3.3906 O   0  0  0  0  0
   11.0288    0.8798   -2.3169 C   0  0  0  0  0
   10.1474    2.1356   -2.4970 C   0  0  0  0  0
   10.8957    3.3736   -2.9560 C   0  0  0  0  0
   11.2027    3.6208   -4.3065 C   0  0  0  0  0
   11.8688    4.7897   -4.6857 C   0  0  0  0  0
   12.2375    5.7190   -3.7186 C   0  0  0  0  0
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   11.2887    4.3230   -1.9965 C   0  0  0  0  0
   13.0365    7.1700   -4.1827 Cl  0  0  0  0  0
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   11.9896    0.9703   -1.2012 N   0  0  0  0  0
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   13.3611    0.7761   -1.3713 C   0  0  0  0  0
   13.9390    0.4551   -2.3947 O   0  0  0  0  0
    4.7141    1.1103    0.4746 C   0  0  0  0  0
    3.5175    1.8715   -0.1542 C   0  0  0  0  0
    3.8201    3.3126   -0.6123 C   0  0  0  0  0
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    5.0271    1.6358    1.8105 N   0  0  0  0  0
    5.9875    2.4900    2.2436 C   0  0  0  0  0
    6.0105    2.7873    3.4425 O   0  0  0  0  0
    7.0228    3.0738    1.2829 C   0  0  0  0  0
    6.8581    4.5319    1.2348 N   0  0  0  0  0
    7.9083    5.1643    0.4565 C   0  0  0  0  0
    1.4161   -1.7464    3.0284 H   0  0  0  0  0
    1.6878   -3.4519    2.6721 H   0  0  0  0  0
    0.7677   -2.4468    1.5252 H   0  0  0  0  0
    2.6048    0.0010    1.7674 H   0  0  0  0  0
    5.4203   -3.5467   -0.1992 H   0  0  0  0  0
    3.4073   -4.1344    1.0115 H   0  0  0  0  0
    5.9955   -2.2308   -2.4109 H   0  0  0  0  0
    7.2210   -2.9128   -1.3151 H   0  0  0  0  0
    8.3717   -2.0868   -3.2661 H   0  0  0  0  0
    7.5168   -0.5472   -3.2159 H   0  0  0  0  0
    9.4307    0.2359    0.0198 H   0  0  0  0  0
    8.1459    0.9829   -0.9464 H   0  0  0  0  0
    7.9675   -1.6577    0.6129 H   0  0  0  0  0
    7.2316   -0.1154    1.0618 H   0  0  0  0  0
   11.6726    0.8604   -3.2098 H   0  0  0  0  0
    9.6367    2.3858   -1.5622 H   0  0  0  0  0
    9.3349    1.9322   -3.2071 H   0  0  0  0  0
   12.0939    4.9766   -5.7329 H   0  0  0  0  0
   12.2456    6.2154   -1.6203 H   0  0  0  0  0
   11.0729    4.1660   -0.9426 H   0  0  0  0  0
   11.4295    0.3281    0.6831 H   0  0  0  0  0
   10.8668    1.9849    0.2692 H   0  0  0  0  0
   13.0640    2.8881    0.4535 H   0  0  0  0  0
   13.0678    1.7348    1.7994 H   0  0  0  0  0
   14.9530    1.6066   -0.1718 H   0  0  0  0  0
   14.2465    0.0737    0.4427 H   0  0  0  0  0
    5.5787    1.2426   -0.1726 H   0  0  0  0  0
    2.6964    1.9119    0.5733 H   0  0  0  0  0
    3.1378    1.3049   -1.0156 H   0  0  0  0  0
    4.3567    3.8419    0.1802 H   0  0  0  0  0
    4.1388    2.8665   -2.7214 H   0  0  0  0  0
    5.6216    2.8332   -1.7559 H   0  0  0  0  0
    4.8824    4.3779   -2.1786 H   0  0  0  0  0
    1.9037    3.5851   -1.6248 H   0  0  0  0  0
    2.7067    5.0996   -1.1697 H   0  0  0  0  0
    1.9148    4.1158    0.0665 H   0  0  0  0  0
    4.4103    1.3516    2.5621 H   0  0  0  0  0
    6.9367    2.6562    0.2826 H   0  0  0  0  0
    8.0102    2.8004    1.6760 H   0  0  0  0  0
    6.8663    4.8871    2.1950 H   0  0  0  0  0
    7.8880    4.8196   -0.5830 H   0  0  0  0  0
    8.8983    4.9670    0.8792 H   0  0  0  0  0
    7.7538    6.2472    0.4473 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  8 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL412023

>  <PubChem CID>
44433287

>  <Formula>
C32H43Cl2N5O3

>  <Molecular Weight>
616.628000

>  <IUPAC Name>
N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-2-(methylamino)acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C(CC3=C(C=C(C=C3)Cl)Cl)N4CCCC4=O)C(CC(C)C)NC(=O)CNC

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)[C@@H](CC3=C(C=C(C=C3)Cl)Cl)N4CCCC4=O)[C@H](CC(C)C)NC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C32H43Cl2N5O3/c1-21(2)16-27(36-30(40)20-35-4)25-17-22(3)7-10-28(25)37-12-14-38(15-13-37)32(42)29(39-11-5-6-31(39)41)18-23-8-9-24(33)19-26(23)34/h7-10,17,19,21,27,29,35H,5-6,11-16,18,20H2,1-4H3,(H,36,40)/t27-,29+/m0/s1

>  <InChI Key>
AFKWCSONBYVREL-LMSSTIIKSA-N

