
 CHEMBL296152

 73 76  0  0  0  0  0  0  0  0999 V2000
   -1.9864   11.1891    5.6066 C   0  0  0  0  0
   -2.5994   11.2317    4.1976 C   0  0  0  0  0
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   15.0803    5.4881   12.3574 F   0  0  0  0  0
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   11.8482    3.4963   11.8580 F   0  0  0  0  0
    1.5534    4.7150    9.9943 C   0  0  0  0  0
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   -0.3559    4.8399   11.5188 C   0  0  0  0  0
   -0.5437    3.4663   11.4102 C   0  0  0  0  0
    0.3035    2.7032   10.6169 C   0  0  0  0  0
    1.3455    3.3209    9.9215 C   0  0  0  0  0
   -1.8331    2.7073   12.2592 Cl  0  0  0  0  0
    0.8423    7.1725   11.0024 Cl  0  0  0  0  0
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   -2.6181   10.5994    6.2769 H   0  0  0  0  0
   -3.6081   11.6539    4.2484 H   0  0  0  0  0
   -2.6863   10.2310    3.7591 H   0  0  0  0  0
   -0.4347   10.6490    2.7472 H   0  0  0  0  0
    0.0806   12.3344    2.6392 H   0  0  0  0  0
    1.2117   11.1922    4.5735 H   0  0  0  0  0
    0.2351   12.5624    5.0610 H   0  0  0  0  0
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    1.3066    7.1180    5.9443 H   0  0  0  0  0
    3.0071    5.9018    6.3762 H   0  0  0  0  0
    2.6861    4.2127    6.0083 H   0  0  0  0  0
    2.4295    6.3989    8.9340 H   0  0  0  0  0
    4.5993    3.0791    9.9765 H   0  0  0  0  0
    6.7247    4.9513    8.7421 H   0  0  0  0  0
    6.7860    3.1931    8.7061 H   0  0  0  0  0
    8.7469    4.9429    9.7054 H   0  0  0  0  0
    9.4871    3.5441   11.9675 H   0  0  0  0  0
    8.7123    4.9982   12.5977 H   0  0  0  0  0
   13.7224    7.4887   10.8496 H   0  0  0  0  0
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    9.4478    7.2578   11.1372 H   0  0  0  0  0
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    0.1569    1.6302   10.5230 H   0  0  0  0  0
    1.9782    2.6937    9.2968 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL296152

>  <PubChem CID>
44289340

>  <Formula>
C28H30Cl2F4N4O4S

>  <Molecular Weight>
665.526000

>  <IUPAC Name>
2-[(2R,5R)-2-(2,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1COCCN1CCCNC(=O)CN2C(SC(C2=O)CC(=O)NCC3=C(C(=CC=C3)C(F)(F)F)F)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1COCCN1CCCNC(=O)CN2[C@H](S[C@@H](C2=O)CC(=O)NCC3=C(C(=CC=C3)C(F)(F)F)F)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C28H30Cl2F4N4O4S/c29-18-5-6-19(21(30)13-18)27-38(16-24(40)35-7-2-8-37-9-11-42-12-10-37)26(41)22(43-27)14-23(39)36-15-17-3-1-4-20(25(17)31)28(32,33)34/h1,3-6,13,22,27H,2,7-12,14-16H2,(H,35,40)(H,36,39)/t22-,27-/m1/s1

>  <InChI Key>
ATSHVDRMGVTRMT-AJTFRIOCSA-N

