
 CHEMBL404259

 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.6182    0.2744    0.4269 C   0  0  0  0  0
   -2.6040    0.6157   -0.6764 C   0  0  0  0  0
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    0.4573    0.4361   -0.8787 N   0  0  0  0  0
    1.7189    0.9161   -1.1700 C   0  0  0  0  0
    2.2550    1.8381   -0.5632 O   0  0  0  0  0
    2.3735    0.2324   -2.3721 C   0  0  0  0  0
    1.7881    0.7145   -3.6157 N   0  0  0  0  0
    0.5802    0.2270   -4.0730 C   0  0  0  0  0
   -0.0313   -0.6285   -3.4322 O   0  0  0  0  0
    0.0342    0.7609   -5.3691 C   0  0  0  0  0
   -1.0346    0.0913   -6.0125 C   0  0  0  0  0
   -1.5325    0.6064   -7.2190 C   0  0  0  0  0
   -0.9661    1.7332   -7.8154 C   0  0  0  0  0
    0.0939    2.3998   -7.1963 C   0  0  0  0  0
    0.5818    1.9111   -5.9695 C   0  0  0  0  0
    0.6983    3.6428   -7.8056 C   0  0  0  0  0
    0.5225    4.7369   -7.0154 F   0  0  0  0  0
    2.0419    3.5238   -7.9895 F   0  0  0  0  0
    0.1779    3.9663   -9.0203 F   0  0  0  0  0
   -1.7725   -0.9385   -5.4011 N   0  0  0  0  0
   -2.6883    2.3634   -2.3439 C   0  0  0  0  0
   -2.6280    3.8371   -2.7016 C   0  0  0  0  0
   -2.2243    4.2129   -3.9938 C   0  0  0  0  0
   -2.1831    5.5582   -4.3669 C   0  0  0  0  0
   -2.5603    6.5392   -3.4535 C   0  0  0  0  0
   -2.9857    6.1856   -2.1751 C   0  0  0  0  0
   -3.0285    4.8387   -1.8044 C   0  0  0  0  0
   -2.5109    8.1971   -3.9122 Cl  0  0  0  0  0
   -2.0235    0.5840    1.3975 H   0  0  0  0  0
   -1.4023   -0.7978    0.4688 H   0  0  0  0  0
   -3.6352    0.4082   -0.3725 H   0  0  0  0  0
   -2.3819    0.0049   -1.5613 H   0  0  0  0  0
   -0.4149    2.8124   -1.3266 H   0  0  0  0  0
   -1.1067    3.1516    0.2633 H   0  0  0  0  0
    0.1906    1.3503    0.9650 H   0  0  0  0  0
    0.0160   -0.1106   -1.6205 H   0  0  0  0  0
    2.2559   -0.8534   -2.2938 H   0  0  0  0  0
    3.4416    0.4708   -2.3829 H   0  0  0  0  0
    2.3234    1.3978   -4.1276 H   0  0  0  0  0
   -2.3896    0.1345   -7.6961 H   0  0  0  0  0
   -1.3782    2.0991   -8.7551 H   0  0  0  0  0
    1.3778    2.4739   -5.4894 H   0  0  0  0  0
   -2.1694   -1.6212   -6.0378 H   0  0  0  0  0
   -1.2757   -1.3689   -4.6137 H   0  0  0  0  0
   -3.7020    2.0235   -2.5930 H   0  0  0  0  0
   -1.9926    1.8101   -2.9884 H   0  0  0  0  0
   -1.9443    3.4540   -4.7204 H   0  0  0  0  0
   -1.8617    5.8318   -5.3679 H   0  0  0  0  0
   -3.2870    6.9493   -1.4632 H   0  0  0  0  0
   -3.3704    4.5718   -0.8060 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
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 19 22  1  0  0  0
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 24 25  1  0  0  0
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 24 49  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL404259

>  <PubChem CID>
44453472

>  <Formula>
C21H22ClF3N4O2

>  <Molecular Weight>
454.878000

>  <IUPAC Name>
2-amino-N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CC1NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)N)CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)N)CC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClF3N4O2/c22-15-4-1-13(2-5-15)11-29-8-7-16(12-29)28-19(30)10-27-20(31)17-9-14(21(23,24)25)3-6-18(17)26/h1-6,9,16H,7-8,10-12,26H2,(H,27,31)(H,28,30)/t16-/m1/s1

>  <InChI Key>
BWUJEEUVCAHHTL-MRXNPFEDSA-N

