
 CHEMBL93606

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.4038    6.2074   -1.6414 C   0  0  0  0  0
    4.0136    4.9032   -2.1308 C   0  0  0  0  0
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   11.1966   -6.9472   -0.9432 C   0  0  0  0  0
   11.5053   -8.0733   -0.0706 N   0  0  0  0  0
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    9.7050    3.0564   -4.6498 F   0  0  0  0  0
    2.3509    6.2673   -1.9342 H   0  0  0  0  0
    3.9249    7.0693   -2.0703 H   0  0  0  0  0
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    3.4491    4.0625   -1.7110 H   0  0  0  0  0
    5.5757    4.8452   -0.6417 H   0  0  0  0  0
    6.0431    5.6451   -2.1331 H   0  0  0  0  0
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    4.0634   -1.2284   -0.2161 H   0  0  0  0  0
    4.6217    1.1361    0.0364 H   0  0  0  0  0
    6.2707   -3.6856    1.9134 H   0  0  0  0  0
    5.5532   -6.0378    1.9630 H   0  0  0  0  0
    4.5586   -7.0853   -0.0528 H   0  0  0  0  0
    4.3273   -5.7910   -2.1274 H   0  0  0  0  0
    4.3366   -4.4534   -4.5120 H   0  0  0  0  0
    7.7778   -3.9385   -3.3015 H   0  0  0  0  0
    8.3958   -4.7586   -4.7170 H   0  0  0  0  0
    7.9856   -6.9767   -3.6300 H   0  0  0  0  0
    7.3134   -6.1740   -2.2213 H   0  0  0  0  0
    9.5106   -4.9817   -1.8679 H   0  0  0  0  0
   10.1803   -5.8562   -3.2474 H   0  0  0  0  0
    9.7121   -8.0319   -2.0810 H   0  0  0  0  0
    9.0561   -7.1441   -0.7028 H   0  0  0  0  0
   11.2806   -6.0141   -0.3753 H   0  0  0  0  0
   11.9321   -6.9116   -1.7540 H   0  0  0  0  0
   10.8585   -8.0868    0.7167 H   0  0  0  0  0
   12.4356   -7.9470    0.3269 H   0  0  0  0  0
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   14.2863    5.9472   -2.9490 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL93606

>  <PubChem CID>
10077929

>  <Formula>
C32H36F3N5O4S

>  <Molecular Weight>
643.726000

>  <IUPAC Name>
6-amino-N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylhexanamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)CCCCCN)C4=CC=CC=C4C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)CCCCCN)C4=CC=CC=C4C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C32H36F3N5O4S/c1-2-3-15-29-37-40(27-13-8-7-12-26(27)32(33,34)35)31(42)39(29)22-23-17-19-24(20-18-23)25-11-6-9-14-28(25)45(43,44)38-30(41)16-5-4-10-21-36/h6-9,11-14,17-20H,2-5,10,15-16,21-22,36H2,1H3,(H,38,41)

>  <InChI Key>
CBCSBEOTLXHMAV-UHFFFAOYSA-N

