
 CHEMBL91987

 64 66  0  0  0  0  0  0  0  0999 V2000
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    2.2972    0.2023   -0.4140 C   0  0  0  0  0
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    1.3009   -3.8234    0.0423 C   0  0  0  0  0
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   -2.1207  -11.9263    1.1914 C   0  0  0  0  0
    4.3082   -0.0530    2.7647 C   0  0  0  0  0
    4.8196    1.0616    3.6655 C   0  0  0  0  0
    6.1088    1.5909    3.5031 C   0  0  0  0  0
    6.5627    2.6292    4.3279 C   0  0  0  0  0
    5.7305    3.1469    5.3265 C   0  0  0  0  0
    4.4503    2.6200    5.5023 C   0  0  0  0  0
    4.0011    1.5846    4.6811 C   0  0  0  0  0
    6.2200    4.4323    6.3725 Cl  0  0  0  0  0
    8.1601    3.2316    4.0542 Cl  0  0  0  0  0
    3.9798   -1.1098    3.6633 O   0  0  0  0  0
    0.7285   -0.9877   -1.3678 H   0  0  0  0  0
    0.6155    0.7363   -1.6842 H   0  0  0  0  0
    0.1414    0.0945   -0.0991 H   0  0  0  0  0
    3.0202   -0.0979   -1.1814 H   0  0  0  0  0
    1.5514    2.1208    0.3220 H   0  0  0  0  0
    2.8052    2.2798   -0.9182 H   0  0  0  0  0
    4.5101    1.5435    0.6228 H   0  0  0  0  0
    3.4919    2.5838    1.6421 H   0  0  0  0  0
    2.2341    0.6338    2.4995 H   0  0  0  0  0
    2.6455   -2.4382   -0.7251 H   0  0  0  0  0
    2.3004   -4.5321   -1.7431 H   0  0  0  0  0
    0.9447   -6.5643   -1.9511 H   0  0  0  0  0
   -1.2857   -5.4371    1.5613 H   0  0  0  0  0
    0.0777   -3.4223    1.7876 H   0  0  0  0  0
   -1.1522   -7.6832   -1.4501 H   0  0  0  0  0
   -2.2277   -7.0487   -0.2142 H   0  0  0  0  0
   -0.0372   -8.3730    1.0480 H   0  0  0  0  0
    0.3179  -11.4672   -0.0823 H   0  0  0  0  0
    0.5568  -12.0655    1.5685 H   0  0  0  0  0
    1.0001  -10.4064    1.1524 H   0  0  0  0  0
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   -2.1206  -12.3069    0.1631 H   0  0  0  0  0
    5.1154   -0.4227    2.1205 H   0  0  0  0  0
    6.7674    1.1918    2.7343 H   0  0  0  0  0
    3.7968    3.0034    6.2824 H   0  0  0  0  0
    3.0082    1.1677    4.8475 H   0  0  0  0  0
    3.2693   -1.6484    3.2567 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 61  1  0  0  0
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 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 62  1  0  0  0
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 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL91987

>  <PubChem CID>
9805672

>  <Formula>
C25H31Cl2N3O3

>  <Molecular Weight>
492.441000

>  <IUPAC Name>
(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-methylpyrrolidine-1-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CCC(N1C(=O)NC2=CC=C(C=C2)CNC(=O)C(C)(C)C)C(C3=CC(=C(C=C3)Cl)Cl)O

>  <Isomeric SMILES>
C[C@H]1CC[C@H](N1C(=O)NC2=CC=C(C=C2)CNC(=O)C(C)(C)C)[C@H](C3=CC(=C(C=C3)Cl)Cl)O

>  <InChI Std. ID>
InChI=1S/C25H31Cl2N3O3/c1-15-5-12-21(22(31)17-8-11-19(26)20(27)13-17)30(15)24(33)29-18-9-6-16(7-10-18)14-28-23(32)25(2,3)4/h6-11,13,15,21-22,31H,5,12,14H2,1-4H3,(H,28,32)(H,29,33)/t15-,21-,22-/m0/s1

>  <InChI Key>
AKKRATICIYCKJJ-RXYZOABWSA-N

