
 CHEMBL63825

 75 79  0  0  0  0  0  0  0  0999 V2000
   16.2284   10.9259   -0.6230 C   0  0  0  0  0
   14.8563   11.0580   -0.8239 C   0  0  0  0  0
   14.0032   11.2711    0.2656 C   0  0  0  0  0
   14.6063   11.3786    1.5165 C   0  0  0  0  0
   15.9334   11.2370    1.7460 N   0  0  0  0  0
   16.7136   11.0147    0.6695 C   0  0  0  0  0
   12.5165   11.4088    0.0594 C   0  0  0  0  0
   11.6441   10.7926    1.1816 C   0  0  0  0  0
   10.2047   11.0246    0.9243 N   0  0  0  0  0
    9.4181   10.5021    2.0535 C   0  0  0  0  0
    7.9129   10.6899    1.8260 C   0  0  0  0  0
    7.1052   10.0895    2.9541 C   0  0  0  0  0
    6.4780   10.9056    3.9060 C   0  0  0  0  0
    5.7231   10.3405    4.9394 C   0  0  0  0  0
    5.6002    8.9557    5.0288 C   0  0  0  0  0
    6.2470    8.1341    4.1090 C   0  0  0  0  0
    6.9868    8.6974    3.0694 C   0  0  0  0  0
    4.8012    8.3689    6.0444 N   0  0  0  0  0
    5.5409    7.6524    7.3793 S   0  0  0  0  0
    4.4701    7.1465    8.2142 O   0  0  0  0  0
    6.6227    6.8001    6.9375 O   0  0  0  0  0
    6.2348    9.0458    8.2431 C   0  0  0  0  0
    7.6196    9.2082    8.3277 C   0  0  0  0  0
    8.1436   10.2735    9.0669 C   0  0  0  0  0
    7.2810   11.1695    9.7196 C   0  0  0  0  0
    5.8912   10.9961    9.6312 C   0  0  0  0  0
    5.3682    9.9283    8.9004 C   0  0  0  0  0
    7.8101   12.2548   10.4663 N   0  0  0  0  0
    9.1467   12.4850   10.5674 N   0  0  0  0  0
    9.1840   13.6366   11.2389 C   0  0  0  0  0
    7.8831   14.0545   11.5591 C   0  0  0  0  0
    7.0065   13.1455   11.1096 N   0  0  0  0  0
    7.4554   15.2972   12.2586 C   0  0  0  0  0
    7.1623   16.3642   11.3474 O   0  0  0  0  0
    5.9448   16.3659   10.7260 C   0  0  0  0  0
    5.9153   17.0336    9.5017 C   0  0  0  0  0
    4.7184   17.1687    8.7958 C   0  0  0  0  0
    3.5265   16.6649    9.3185 C   0  0  0  0  0
    3.5584   15.9639   10.5235 C   0  0  0  0  0
    4.7634   15.8222   11.2292 C   0  0  0  0  0
    2.4209   16.9273    8.5641 O   0  0  0  0  0
    1.1571   16.8398    9.2014 C   0  0  0  0  0
    0.2496   17.5026    8.4498 F   0  0  0  0  0
    0.7656   15.5514    9.2976 F   0  0  0  0  0
    1.1650   17.3998   10.4303 F   0  0  0  0  0
   12.2015   12.7964   -0.0682 O   0  0  0  0  0
   16.9029   10.7627   -1.4557 H   0  0  0  0  0
   14.4576   11.0036   -1.8340 H   0  0  0  0  0
   14.0329   11.5945    2.4130 H   0  0  0  0  0
   17.7744   10.9147    0.8794 H   0  0  0  0  0
   12.2403   10.9273   -0.8878 H   0  0  0  0  0
   11.8846   11.2724    2.1367 H   0  0  0  0  0
   11.8526    9.7195    1.2689 H   0  0  0  0  0
    9.9338   10.5262    0.0741 H   0  0  0  0  0
    9.7055   11.0213    2.9764 H   0  0  0  0  0
    9.6425    9.4370    2.1908 H   0  0  0  0  0
    7.6037   10.2177    0.8843 H   0  0  0  0  0
    7.6794   11.7574    1.7236 H   0  0  0  0  0
    6.5662   11.9886    3.8449 H   0  0  0  0  0
    5.2364   10.9924    5.6588 H   0  0  0  0  0
    6.1587    7.0525    4.1811 H   0  0  0  0  0
    7.4654    8.0397    2.3468 H   0  0  0  0  0
    3.9193    8.8225    6.2726 H   0  0  0  0  0
    8.2947    8.5090    7.8384 H   0  0  0  0  0
    9.2247   10.3892    9.1333 H   0  0  0  0  0
    5.2076   11.6783   10.1349 H   0  0  0  0  0
    4.2910    9.7819    8.8634 H   0  0  0  0  0
   10.1333   14.1096   11.4509 H   0  0  0  0  0
    8.2934   15.6527   12.8716 H   0  0  0  0  0
    6.6448   15.1141   12.9707 H   0  0  0  0  0
    6.8298   17.4561    9.0932 H   0  0  0  0  0
    4.7163   17.6952    7.8444 H   0  0  0  0  0
    2.6637   15.5238   10.9561 H   0  0  0  0  0
    4.7312   15.2989   12.1786 H   0  0  0  0  0
   11.2432   12.8518    0.1196 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  6 50  1  0  0  0
  7 46  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 14 15  2  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 61  1  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 24 25  2  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 33 34  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 73  1  0  0  0
 40 74  1  0  0  0
 41 42  1  0  0  0
 42 45  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 46 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63825

>  <PubChem CID>
12049926

>  <Formula>
C31H29F3N6O5S

>  <Molecular Weight>
654.665000

>  <IUPAC Name>
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethoxy)phenoxy]methyl]triazol-2-yl]benzenesulfonamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1=CC(=CN=C1)C(CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)N4N=CC(=N4)COC5=CC=C(C=C5)OC(F)(F)F)O

>  <Isomeric SMILES>
C1=CC(=CN=C1)[C@H](CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)N4N=CC(=N4)COC5=CC=C(C=C5)OC(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C31H29F3N6O5S/c32-31(33,34)45-28-11-9-27(10-12-28)44-21-25-19-37-40(38-25)26-7-13-29(14-8-26)46(42,43)39-24-5-3-22(4-6-24)15-17-36-20-30(41)23-2-1-16-35-18-23/h1-14,16,18-19,30,36,39,41H,15,17,20-21H2/t30-/m0/s1

>  <InChI Key>
AWIMPECZNODLQB-PMERELPUSA-N

