
 UNII-P50A5YTO0O

 70 74  0  0  0  0  0  0  0  0999 V2000
    7.3026    0.2887   -2.9798 C   0  0  0  0  0
    6.2868    1.0538   -2.4116 C   0  0  0  0  0
    5.0065    0.5125   -2.2468 C   0  0  0  0  0
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    3.5583    3.8470    1.1420 C   0  0  0  0  0
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    3.6456    5.9029    5.1557 C   0  0  0  0  0
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    4.5536    8.0591    5.8354 N   0  0  0  0  0
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    4.2308   10.1095    7.2384 O   0  0  0  0  0
    2.2545    9.2233    5.9522 O   0  0  0  0  0
    3.0614    7.9435    8.0971 C   0  0  0  0  0
    1.9579    7.0896    8.0310 C   0  0  0  0  0
    1.6180    6.3112    9.1448 C   0  0  0  0  0
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    3.8106    8.0400    9.2701 C   0  0  0  0  0
    1.9343    5.6089   11.5141 C   0  0  0  0  0
    1.3496    4.4260   11.4616 N   0  0  0  0  0
    1.0781    3.9500   12.7433 C   0  0  0  0  0
    1.4409    4.8172   13.7552 C   0  0  0  0  0
    2.1380    6.2361   13.1078 S   0  0  0  0  0
    0.4589    2.6386   12.9601 C   0  0  0  0  0
    0.1820    2.1433   14.2442 C   0  0  0  0  0
   -0.4090    0.8865   14.4236 C   0  0  0  0  0
   -0.7395    0.0893   13.3215 C   0  0  0  0  0
   -0.4635    0.5763   12.0362 C   0  0  0  0  0
    0.1280    1.8343   11.8601 C   0  0  0  0  0
   -1.3804   -1.2653   13.5029 C   0  0  0  0  0
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   -0.6312   -2.2724   12.9749 F   0  0  0  0  0
   -1.5852   -1.5998   14.8083 F   0  0  0  0  0
    3.2003    2.0215   -2.6348 O   0  0  0  0  0
    8.3004    0.6928   -3.1082 H   0  0  0  0  0
    6.5114    2.0735   -2.1134 H   0  0  0  0  0
    3.8386   -1.2628   -2.6640 H   0  0  0  0  0
    7.7632   -1.6348   -3.8332 H   0  0  0  0  0
    3.1277    0.5402   -1.2294 H   0  0  0  0  0
    4.9559    2.9677   -0.8472 H   0  0  0  0  0
    4.7784    1.6349    0.3191 H   0  0  0  0  0
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    4.2650    4.5646    0.7057 H   0  0  0  0  0
    4.0971    3.2867    1.9170 H   0  0  0  0  0
    1.6675    3.9256    2.2196 H   0  0  0  0  0
    1.8601    5.2023    1.0292 H   0  0  0  0  0
    3.1698    7.2388    1.5439 H   0  0  0  0  0
    4.1106    8.7058    3.2802 H   0  0  0  0  0
    3.7894    5.5195    6.1617 H   0  0  0  0  0
    2.8203    4.0541    4.4372 H   0  0  0  0  0
    5.3590    8.6283    5.5730 H   0  0  0  0  0
    1.3564    7.0282    7.1258 H   0  0  0  0  0
    0.7578    5.6449    9.0855 H   0  0  0  0  0
    4.0622    7.3626   11.2801 H   0  0  0  0  0
    4.6583    8.7192    9.3360 H   0  0  0  0  0
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    0.3301    2.1836   10.8484 H   0  0  0  0  0
    2.6902    2.6997   -2.1491 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
UNII-P50A5YTO0O

>  <PubChem CID>
3038500

>  <Formula>
C31H27F3N4O3S2

>  <Molecular Weight>
624.697000

>  <IUPAC Name>
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzenesulfonamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC(=CN=C1)C(CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=NC(=CS4)C5=CC=C(C=C5)C(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)C4=NC(=CS4)C5=CC=C(C=C5)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1

>  <InChI Key>
MSOUIIHPMJCUNI-LJAQVGFWSA-N

