
 CHEMBL2259777

 76 78  0  0  0  0  0  0  0  0999 V2000
    3.8502   -0.0243    5.5456 C   0  0  0  0  0
    3.2929    0.8514    4.4369 C   0  0  0  0  0
    4.4012    1.5686    3.6624 C   0  0  0  0  0
    3.8025    2.3921    2.5253 C   0  0  0  0  0
    4.8279    3.1614    1.7551 C   0  0  0  0  0
    5.2610    4.3568    2.0879 N   0  0  0  0  0
    6.0090    4.7891    1.0293 C   0  0  0  0  0
    6.0561    3.8508    0.0140 C   0  0  0  0  0
    5.3956    2.7571    0.5576 N   0  0  0  0  0
    5.3710    1.3867    0.0586 C   0  0  0  0  0
    4.1828    1.0128   -0.7970 C   0  0  0  0  0
    3.1277    1.8868   -1.1033 C   0  0  0  0  0
    2.0408    1.4524   -1.8658 C   0  0  0  0  0
    2.0109    0.1400   -2.3370 C   0  0  0  0  0
    3.0479   -0.7474   -2.0469 C   0  0  0  0  0
    4.1268   -0.3086   -1.2808 C   0  0  0  0  0
    0.6755   -0.4064   -3.3654 S   0  0  0  0  0
    0.1406   -1.6036   -2.7602 O   0  0  0  0  0
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    1.4504   -0.8935   -4.7340 N   0  0  0  0  0
    1.9360    0.1350   -5.5774 C   0  0  0  0  0
    3.1116   -0.2732   -6.1083 F   0  0  0  0  0
    1.0873    0.3352   -6.6032 F   0  0  0  0  0
    2.1689    1.3091   -4.9648 F   0  0  0  0  0
    6.6355    3.8248   -1.2852 C   0  0  0  0  0
    6.7445    4.8826   -2.1089 C   0  0  0  0  0
    6.2335    6.2918   -1.9280 C   0  0  0  0  0
    5.5227    6.7242   -1.0404 O   0  0  0  0  0
    6.7035    6.9930   -3.0075 N   0  0  0  0  0
    7.3645    6.1720   -3.8889 C   0  0  0  0  0
    7.8536    6.5042   -4.9585 O   0  0  0  0  0
    7.3901    4.8844   -3.3373 N   0  0  0  0  0
    8.0710    3.7835   -3.9865 C   0  0  0  0  0
    7.1448    2.8754   -4.8007 C   0  0  0  0  0
    6.5238    3.5785   -6.0102 C   0  0  0  0  0
    5.7722    2.5993   -6.8994 C   0  0  0  0  0
    6.4857    8.4108   -3.2070 C   0  0  0  0  0
    5.1137    8.7071   -3.8124 C   0  0  0  0  0
    4.8980   10.2135   -3.9608 C   0  0  0  0  0
    3.5308   10.5320   -4.5431 C   0  0  0  0  0
    3.0332   -0.5137    6.0855 H   0  0  0  0  0
    4.4255    0.5685    6.2633 H   0  0  0  0  0
    4.5020   -0.8036    5.1384 H   0  0  0  0  0
    2.6086    1.5897    4.8718 H   0  0  0  0  0
    2.7031    0.2294    3.7530 H   0  0  0  0  0
    5.1102    0.8331    3.2648 H   0  0  0  0  0
    4.9667    2.2188    4.3415 H   0  0  0  0  0
    3.0863    3.1131    2.9410 H   0  0  0  0  0
    3.2224    1.7448    1.8599 H   0  0  0  0  0
    6.4593    5.7736    1.0467 H   0  0  0  0  0
    5.4036    0.7285    0.9344 H   0  0  0  0  0
    6.2995    1.2104   -0.4937 H   0  0  0  0  0
    3.1239    2.9171   -0.7487 H   0  0  0  0  0
    1.2325    2.1459   -2.0911 H   0  0  0  0  0
    3.0215   -1.7723   -2.4105 H   0  0  0  0  0
    4.9280   -1.0113   -1.0540 H   0  0  0  0  0
    0.9843   -1.6432   -5.2276 H   0  0  0  0  0
    7.0448    2.8795   -1.6226 H   0  0  0  0  0
    8.5981    3.1963   -3.2264 H   0  0  0  0  0
    8.8459    4.1906   -4.6476 H   0  0  0  0  0
    6.3486    2.4757   -4.1616 H   0  0  0  0  0
    7.7340    2.0186   -5.1508 H   0  0  0  0  0
    7.3052    4.0676   -6.6034 H   0  0  0  0  0
    5.8304    4.3580   -5.6759 H   0  0  0  0  0
    6.4514    1.8461   -7.3120 H   0  0  0  0  0
    5.3073    3.1286   -7.7372 H   0  0  0  0  0
    4.9842    2.0839   -6.3415 H   0  0  0  0  0
    7.2747    8.8007   -3.8599 H   0  0  0  0  0
    6.5743    8.9059   -2.2328 H   0  0  0  0  0
    4.3264    8.2831   -3.1771 H   0  0  0  0  0
    5.0272    8.2176   -4.7902 H   0  0  0  0  0
    5.6733   10.6383   -4.6090 H   0  0  0  0  0
    4.9918   10.7004   -2.9829 H   0  0  0  0  0
    3.4151   10.0900   -5.5376 H   0  0  0  0  0
    3.4022   11.6151   -4.6352 H   0  0  0  0  0
    2.7317   10.1493   -3.9002 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
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  2 45  1  0  0  0
  3  4  1  0  0  0
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  3 47  1  0  0  0
  4  5  1  0  0  0
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  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 16  1  0  0  0
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 13 14  2  0  0  0
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 17 20  1  0  0  0
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 20 21  1  0  0  0
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 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
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 26 32  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 29 30  1  0  0  0
 29 37  1  0  0  0
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 37 38  1  0  0  0
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 37 69  1  0  0  0
 38 39  1  0  0  0
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 39 40  1  0  0  0
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 40 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2259777

>  <PubChem CID>
76333686

>  <Formula>
C27H36F3N5O4S

>  <Molecular Weight>
583.671000

>  <IUPAC Name>
4-[[2-butyl-5-[(Z)-(1,3-dibutyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-N-(trifluoromethyl)benzenesulfonamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)S(=O)(=O)NC(F)(F)F)C=C3C(=O)N(C(=O)N3CCCC)CCCC

>  <Isomeric SMILES>
CCCCC1=NC=C(N1CC2=CC=C(C=C2)S(=O)(=O)NC(F)(F)F)/C=C\3/C(=O)N(C(=O)N3CCCC)CCCC

>  <InChI Std. ID>
InChI=1S/C27H36F3N5O4S/c1-4-7-10-24-31-18-21(17-23-25(36)34(16-9-6-3)26(37)33(23)15-8-5-2)35(24)19-20-11-13-22(14-12-20)40(38,39)32-27(28,29)30/h11-14,17-18,32H,4-10,15-16,19H2,1-3H3/b23-17-

>  <InChI Key>
BPICHWHEATXJIM-QJOMJCCJSA-N

