
 CHEMBL1210753

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.2457    1.1899   -2.2668 C   0  0  0  0  0
    2.5590    0.8101   -1.5770 C   0  0  0  0  0
    2.6459   -0.7124   -1.4502 C   0  0  0  0  0
    3.6678    1.3657   -2.3639 N   0  0  0  0  0
    4.9624    1.2768   -1.6782 C   0  0  0  0  0
    6.1236    1.8509   -2.4774 C   0  0  0  0  0
    6.0885    2.0170   -3.8139 C   0  0  0  0  0
    7.3562    2.1971   -1.7165 C   0  0  0  0  0
    8.1288    3.3226   -2.0479 C   0  0  0  0  0
    9.2923    3.6627   -1.3316 C   0  0  0  0  0
    9.7114    2.8514   -0.2640 C   0  0  0  0  0
    8.9313    1.7392    0.0857 C   0  0  0  0  0
    7.7727    1.4194   -0.6286 C   0  0  0  0  0
   10.9597    3.1623    0.5429 C   0  0  0  0  0
   11.8652    4.2052   -0.1333 C   0  0  0  0  0
   11.0537    5.3634   -0.7031 C   0  0  0  0  0
   10.0988    4.8565   -1.7797 C   0  0  0  0  0
   10.5697    3.5847    1.8820 N   0  0  0  0  0
   11.4317    3.5075    2.9482 C   0  0  0  0  0
   12.5838    3.0917    2.8612 O   0  0  0  0  0
   10.8302    3.9115    4.2735 C   0  0  0  0  0
   11.7851    4.8234    5.0631 C   0  0  0  0  0
   11.0336    5.3770    6.2626 C   0  0  0  0  0
   10.7387    6.7467    6.3381 C   0  0  0  0  0
   10.0483    7.2640    7.4359 C   0  0  0  0  0
    9.6437    6.4203    8.4686 C   0  0  0  0  0
    9.9277    5.0579    8.4064 C   0  0  0  0  0
   10.6171    4.5380    7.3101 C   0  0  0  0  0
   13.0114    4.0832    5.4485 N   0  0  0  0  0
   14.3208    4.9699    6.0401 S   0  0  0  0  0
   15.5070    4.2205    5.6866 O   0  0  0  0  0
   14.1647    6.3566    5.6613 O   0  0  0  0  0
   14.1251    4.8206    7.8006 C   0  0  0  0  0
   13.5795    5.8756    8.5337 C   0  0  0  0  0
   13.4036    5.7407    9.9095 C   0  0  0  0  0
   13.8110    4.5718   10.5558 C   0  0  0  0  0
   14.4062    3.5236    9.8342 C   0  0  0  0  0
   14.5600    3.6566    8.4446 C   0  0  0  0  0
   14.8901    2.2753   10.5309 C   0  0  0  0  0
   14.3690    1.1402    9.9882 F   0  0  0  0  0
   16.2425    2.1358   10.4684 F   0  0  0  0  0
   14.5716    2.2333   11.8551 F   0  0  0  0  0
    1.1309    2.2780   -2.3253 H   0  0  0  0  0
    0.3878    0.7983   -1.7092 H   0  0  0  0  0
    1.1956    0.7880   -3.2854 H   0  0  0  0  0
    2.5506    1.2563   -0.5747 H   0  0  0  0  0
    2.7400   -1.1907   -2.4316 H   0  0  0  0  0
    1.7470   -1.1126   -0.9684 H   0  0  0  0  0
    3.4997   -1.0194   -0.8383 H   0  0  0  0  0
    3.4865    2.3532   -2.5451 H   0  0  0  0  0
    5.1997    0.2279   -1.4698 H   0  0  0  0  0
    4.8860    1.8093   -0.7220 H   0  0  0  0  0
    5.2109    1.7395   -4.3910 H   0  0  0  0  0
    6.9327    2.3874   -4.3854 H   0  0  0  0  0
    7.8246    3.9595   -2.8771 H   0  0  0  0  0
    9.2293    1.1052    0.9191 H   0  0  0  0  0
    7.2170    0.5345   -0.3288 H   0  0  0  0  0
   11.5454    2.2393    0.6473 H   0  0  0  0  0
   12.6157    4.5898    0.5667 H   0  0  0  0  0
   12.4161    3.7254   -0.9532 H   0  0  0  0  0
   11.7248    6.1147   -1.1345 H   0  0  0  0  0
   10.4910    5.8572    0.0986 H   0  0  0  0  0
   10.6723    4.5649   -2.6689 H   0  0  0  0  0
    9.4295    5.6744   -2.0714 H   0  0  0  0  0
    9.6461    3.9827    1.9949 H   0  0  0  0  0
   10.6089    2.9866    4.8211 H   0  0  0  0  0
    9.8753    4.4242    4.1031 H   0  0  0  0  0
   12.0785    5.6397    4.3893 H   0  0  0  0  0
   11.0617    7.4251    5.5504 H   0  0  0  0  0
    9.8338    8.3285    7.4889 H   0  0  0  0  0
    9.1135    6.8260    9.3263 H   0  0  0  0  0
    9.6240    4.4008    9.2173 H   0  0  0  0  0
   10.8496    3.4749    7.2873 H   0  0  0  0  0
   13.3538    3.4416    4.7186 H   0  0  0  0  0
   13.2609    6.7903    8.0391 H   0  0  0  0  0
   12.9426    6.5464   10.4764 H   0  0  0  0  0
   13.6665    4.4853   11.6321 H   0  0  0  0  0
   15.0193    2.8541    7.8678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  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  8  1  0  0  0
  6  7  2  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
 10 17  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 56  1  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
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 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
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 18 19  1  0  0  0
 18 65  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 66  1  0  0  0
 21 67  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 22 68  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 26 27  1  0  0  0
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 27 72  1  0  0  0
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 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 35 36  2  0  0  0
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 36 37  1  0  0  0
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 37 38  2  0  0  0
 37 39  1  0  0  0
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 39 42  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1210753

>  <PubChem CID>
46911684

>  <Formula>
C32H36F3N3O3S

>  <Molecular Weight>
599.713000

>  <IUPAC Name>
(3R)-3-phenyl-N-[(1R)-6-[3-(propan-2-ylamino)prop-1-en-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)NCC(=C)C1=CC2=C(C=C1)C(CCC2)NC(=O)CC(C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
CC(C)NCC(=C)C1=CC2=C(C=C1)[C@@H](CCC2)NC(=O)C[C@H](C3=CC=CC=C3)NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C32H36F3N3O3S/c1-21(2)36-20-22(3)24-15-16-28-25(17-24)11-7-14-29(28)37-31(39)19-30(23-9-5-4-6-10-23)38-42(40,41)27-13-8-12-26(18-27)32(33,34)35/h4-6,8-10,12-13,15-18,21,29-30,36,38H,3,7,11,14,19-20H2,1-2H3,(H,37,39)/t29-,30-/m1/s1

>  <InChI Key>
AVACJPQOQGXSMI-LOYHVIPDSA-N

