
 UNII-G9BL4978MZ

 66 68  0  0  0  0  0  0  0  0999 V2000
    0.3314    0.3606    0.9074 C   0  0  0  0  0
    1.6793    0.0950    0.4069 N   0  0  0  0  0
    2.4325   -1.0138    1.0287 C   0  0  0  0  0
    2.6266   -0.8134    2.5527 C   0  0  0  0  0
    3.5115   -1.8524    3.2111 C   0  0  0  0  0
    4.9090   -1.7417    3.1681 C   0  0  0  0  0
    5.7196   -2.7201    3.7586 C   0  0  0  0  0
    5.1366   -3.8210    4.3942 C   0  0  0  0  0
    3.7471   -3.9370    4.4404 C   0  0  0  0  0
    2.9412   -2.9584    3.8554 C   0  0  0  0  0
    6.0723   -5.0914    5.0982 Cl  0  0  0  0  0
    7.4331   -2.5204    3.6504 Cl  0  0  0  0  0
    1.7602   -2.3167    0.6581 C   0  0  0  0  0
    1.8017   -2.8347   -0.5784 C   0  0  0  0  0
    1.2955   -4.1956   -0.8105 C   0  0  0  0  0
    0.0919   -4.4230   -0.8451 O   0  0  0  0  0
    2.2138   -5.1879   -1.0022 N   0  0  0  0  0
    3.6557   -5.2206   -0.6727 C   0  0  0  0  0
    4.4508   -4.0332   -1.2279 C   0  0  0  0  0
    5.9369   -4.3034   -1.4416 C   0  0  0  0  0
    6.7203   -4.4540   -0.1424 C   0  0  0  0  0
    6.3324   -5.6990    0.6387 C   0  0  0  0  0
    5.0881   -5.5537    1.3590 N   0  0  0  0  0
    3.8290   -5.4376    0.8471 C   0  0  0  0  0
    2.8772   -5.5591    1.6210 O   0  0  0  0  0
    2.2688    0.7524   -0.6799 C   0  0  0  0  0
    3.3394    0.3963   -1.1729 O   0  0  0  0  0
    1.6098    1.9272   -1.3143 C   0  0  0  0  0
    1.0529    2.9710   -0.5674 C   0  0  0  0  0
    0.4373    4.0592   -1.2085 C   0  0  0  0  0
    0.4479    4.1192   -2.6134 C   0  0  0  0  0
    1.0574    3.1113   -3.3776 C   0  0  0  0  0
    1.6311    2.0150   -2.7140 C   0  0  0  0  0
    1.1140    3.1931   -4.8859 C   0  0  0  0  0
    2.3899    3.2364   -5.3563 F   0  0  0  0  0
    0.5246    2.1243   -5.4870 F   0  0  0  0  0
    0.4926    4.2955   -5.3894 F   0  0  0  0  0
   -0.2352    5.1545   -0.4132 C   0  0  0  0  0
    0.3277    6.3740   -0.6250 F   0  0  0  0  0
   -1.5523    5.2848   -0.7310 F   0  0  0  0  0
   -0.1950    4.9469    0.9319 F   0  0  0  0  0
   -0.3039    0.7949    0.1332 H   0  0  0  0  0
    0.4088    1.0472    1.7554 H   0  0  0  0  0
   -0.1436   -0.5640    1.2458 H   0  0  0  0  0
    3.4415   -1.0449    0.5978 H   0  0  0  0  0
    1.6570   -0.7930    3.0669 H   0  0  0  0  0
    3.0683    0.1767    2.7308 H   0  0  0  0  0
    5.3716   -0.8921    2.6690 H   0  0  0  0  0
    3.2777   -4.8007    4.9064 H   0  0  0  0  0
    1.8603   -3.0862    3.8868 H   0  0  0  0  0
    1.2854   -2.8937    1.4485 H   0  0  0  0  0
    2.2611   -2.3248   -1.4152 H   0  0  0  0  0
    1.7501   -6.0890   -0.9988 H   0  0  0  0  0
    4.0089   -6.1407   -1.1558 H   0  0  0  0  0
    4.3663   -3.1647   -0.5664 H   0  0  0  0  0
    4.0340   -3.7483   -2.2022 H   0  0  0  0  0
    6.0741   -5.1878   -2.0746 H   0  0  0  0  0
    6.3597   -3.4557   -1.9955 H   0  0  0  0  0
    7.7847   -4.5202   -0.3976 H   0  0  0  0  0
    6.5973   -3.5569    0.4769 H   0  0  0  0  0
    6.2591   -6.5745   -0.0145 H   0  0  0  0  0
    7.1003   -5.9030    1.3928 H   0  0  0  0  0
    5.0907   -5.7722    2.3494 H   0  0  0  0  0
    1.0988    2.9464    0.5194 H   0  0  0  0  0
   -0.0172    4.9706   -3.1152 H   0  0  0  0  0
    2.1102    1.2240   -3.2930 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 50  1  0  0  0
 13 14  2  0  0  0
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 38 41  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
UNII-G9BL4978MZ

>  <PubChem CID>
9939040

>  <Formula>
C27H25Cl2F6N3O3

>  <Molecular Weight>
624.405000

>  <IUPAC Name>
N-[(E,2R)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C(CC1=CC(=C(C=C1)Cl)Cl)C=CC(=O)NC2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CN([C@H](CC1=CC(=C(C=C1)Cl)Cl)/C=C/C(=O)N[C@@H]2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1

>  <InChI Key>
BHCJHYIMNHXLOM-WVDRJWPYSA-N

