
 CHEMBL3896035

 77 79  0  0  0  0  0  0  0  0999 V2000
   10.6533   19.0844    0.9479 C   0  0  0  0  0
   11.0871   17.8721    1.7567 C   0  0  0  0  0
   10.2353   16.6467    1.4277 C   0  0  0  0  0
   10.6703   15.4270    2.2427 C   0  0  0  0  0
    9.8447   14.1944    1.8720 C   0  0  0  0  0
   10.2667   12.9660    2.6808 C   0  0  0  0  0
    9.4782   11.7313    2.2450 C   0  0  0  0  0
    9.8558   10.4965    3.0606 C   0  0  0  0  0
    9.1432    9.3203    2.5973 N   0  0  0  0  0
    9.3733    8.5458    1.4828 C   0  0  0  0  0
    8.5168    7.7123    1.1801 O   0  0  0  0  0
   10.5807    8.7295    0.6829 C   0  0  0  0  0
   10.8444    8.0604   -0.4932 C   0  0  0  0  0
   12.0576    8.4561   -0.9625 O   0  0  0  0  0
   12.4945    9.3596   -0.0301 C   0  0  0  0  0
   11.6426    9.5757    0.9548 N   0  0  0  0  0
   13.8502    9.9532   -0.2673 C   0  0  0  0  0
   13.9012   11.4392    0.1047 C   0  0  0  0  0
   15.2901   11.6174    0.6774 C   0  0  0  0  0
   15.5055   10.3057    1.4018 C   0  0  0  0  0
   14.9062    9.2737    0.5431 N   0  0  0  0  0
   15.8725    8.6071   -0.3409 C   0  0  0  0  0
   16.9071    7.7733    0.3946 C   0  0  0  0  0
   16.6084    6.5558    1.0478 C   0  0  0  0  0
   17.6463    5.8511    1.6936 C   0  0  0  0  0
   18.9532    6.3338    1.6996 C   0  0  0  0  0
   19.2369    7.5256    1.0571 C   0  0  0  0  0
   18.2371    8.2407    0.4089 C   0  0  0  0  0
   20.4901    7.9974    1.0566 F   0  0  0  0  0
   15.2205    5.9518    1.0919 C   0  0  0  0  0
   14.4871    6.2472    2.3980 C   0  0  0  0  0
   13.2136    5.4443    2.4439 C   0  0  0  0  0
   12.1666    5.8622    1.9683 O   0  0  0  0  0
   13.2104    4.1386    2.9589 N   0  0  0  0  0
   14.2694    3.4195    4.0310 S   0  0  0  0  0
   13.7777    2.0576    4.1449 O   0  0  0  0  0
   15.6109    3.6445    3.5269 O   0  0  0  0  0
   13.9931    4.3295    5.6473 C   0  0  0  0  0
   13.7644    3.4816    6.6870 F   0  0  0  0  0
   15.0582    5.1058    5.9872 F   0  0  0  0  0
   12.9142    5.1604    5.5689 F   0  0  0  0  0
   11.2814   19.9471    1.1910 H   0  0  0  0  0
    9.6135   19.3492    1.1651 H   0  0  0  0  0
   10.7416   18.8920   -0.1262 H   0  0  0  0  0
   11.0094   18.1050    2.8250 H   0  0  0  0  0
   12.1416   17.6590    1.5464 H   0  0  0  0  0
   10.3167   16.4218    0.3572 H   0  0  0  0  0
    9.1800   16.8664    1.6314 H   0  0  0  0  0
   10.5575   15.6398    3.3127 H   0  0  0  0  0
   11.7328   15.2236    2.0625 H   0  0  0  0  0
    9.9620   13.9866    0.8014 H   0  0  0  0  0
    8.7810   14.3985    2.0459 H   0  0  0  0  0
   10.1034   13.1540    3.7488 H   0  0  0  0  0
   11.3391   12.7826    2.5430 H   0  0  0  0  0
    9.6502   11.5488    1.1777 H   0  0  0  0  0
    8.4027   11.9204    2.3555 H   0  0  0  0  0
    9.5657   10.6429    4.1072 H   0  0  0  0  0
   10.9321   10.3117    3.0536 H   0  0  0  0  0
    8.2510    9.1133    3.0259 H   0  0  0  0  0
   10.3127    7.3227   -1.0758 H   0  0  0  0  0
   14.0748    9.8777   -1.3407 H   0  0  0  0  0
   13.1573   11.7057    0.8654 H   0  0  0  0  0
   13.7377   12.0876   -0.7626 H   0  0  0  0  0
   16.0242   11.7427   -0.1273 H   0  0  0  0  0
   15.3557   12.4816    1.3444 H   0  0  0  0  0
   16.5569   10.1460    1.6549 H   0  0  0  0  0
   14.9548   10.3176    2.3511 H   0  0  0  0  0
   16.3779    9.3436   -0.9807 H   0  0  0  0  0
   15.3495    7.9360   -1.0347 H   0  0  0  0  0
   17.4389    4.9065    2.1942 H   0  0  0  0  0
   19.7457    5.7841    2.1970 H   0  0  0  0  0
   18.5076    9.1713   -0.0822 H   0  0  0  0  0
   15.3128    4.8668    0.9464 H   0  0  0  0  0
   14.6172    6.2856    0.2406 H   0  0  0  0  0
   14.2154    7.3079    2.4535 H   0  0  0  0  0
   15.1001    6.0552    3.2818 H   0  0  0  0  0
   12.3152    3.6589    2.8910 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  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
 18 62  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
 22 23  1  0  0  0
 22 68  1  0  0  0
 22 69  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 72  1  0  0  0
 30 31  1  0  0  0
 30 73  1  0  0  0
 30 74  1  0  0  0
 31 32  1  0  0  0
 31 75  1  0  0  0
 31 76  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 35 38  1  0  0  0
 35 37  2  0  0  0
 35 36  2  0  0  0
 38 41  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3896035

>  <PubChem CID>
56839536

>  <Formula>
C27H36F4N4O5S

>  <Molecular Weight>
604.662000

>  <IUPAC Name>
2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCNC(=O)C1=COC(=N1)C2CCCN2CC3=C(C=CC(=C3)F)CCC(=O)NS(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
CCCCCCCCNC(=O)C1=COC(=N1)[C@@H]2CCCN2CC3=C(C=CC(=C3)F)CCC(=O)NS(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H36F4N4O5S/c1-2-3-4-5-6-7-14-32-25(37)22-18-40-26(33-22)23-9-8-15-35(23)17-20-16-21(28)12-10-19(20)11-13-24(36)34-41(38,39)27(29,30)31/h10,12,16,18,23H,2-9,11,13-15,17H2,1H3,(H,32,37)(H,34,36)/t23-/m0/s1

>  <InChI Key>
BFFVYRGBDKURRE-QHCPKHFHSA-N

