
 CHEMBL1940366

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.2533   -0.3405    0.1605 C   0  0  0  0  0
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   13.4557    6.9924   -3.6709 C   0  0  0  0  0
   12.6201    6.5367   -2.2421 S   0  0  0  0  0
   14.7162    7.7794   -3.5812 C   0  0  0  0  0
   14.5100    9.0159   -3.0496 F   0  0  0  0  0
   15.6477    7.1745   -2.7932 F   0  0  0  0  0
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    0.5298    0.4759    0.2646 H   0  0  0  0  0
    2.7322   -1.0769   -1.2152 H   0  0  0  0  0
    0.1034    1.3235   -2.5505 H   0  0  0  0  0
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    1.4792   -2.7647   -2.3014 H   0  0  0  0  0
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   -3.2353   -0.4014   -5.2944 H   0  0  0  0  0
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    3.1133    1.6091    0.4474 H   0  0  0  0  0
    4.5436   -0.4369   -0.1420 H   0  0  0  0  0
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    6.6739    0.0527   -1.3468 H   0  0  0  0  0
    5.2675    0.0228   -2.3985 H   0  0  0  0  0
    6.5553    1.8127   -3.1242 H   0  0  0  0  0
    4.2003    2.2879   -3.0537 H   0  0  0  0  0
    4.5826    3.3868   -0.2224 H   0  0  0  0  0
    3.1128    3.5182   -1.1560 H   0  0  0  0  0
    5.2609    5.5611   -1.2364 H   0  0  0  0  0
    5.3331    6.1306   -5.7320 H   0  0  0  0  0
    4.9319    3.6076   -5.1212 H   0  0  0  0  0
    7.7744    3.1631   -3.8749 H   0  0  0  0  0
    9.2290    2.4878   -3.1405 H   0  0  0  0  0
    9.8509    4.2568   -4.6618 H   0  0  0  0  0
    8.6920    5.3971   -3.9592 H   0  0  0  0  0
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    9.0777    6.2340   -1.5921 H   0  0  0  0  0
    9.7193    3.4082   -0.5740 H   0  0  0  0  0
    8.4706    4.5083    0.0258 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940366

>  <PubChem CID>
57394808

>  <Formula>
C27H32F3N5O2S2

>  <Molecular Weight>
579.701000

>  <IUPAC Name>
[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NN=C(S5)C(F)(F)F

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OC)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NN=C(S5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H32F3N5O2S2/c1-17(18-3-6-21(37-2)7-4-18)31-20-5-8-22(23(15-20)19-9-14-38-16-19)24(36)34-10-12-35(13-11-34)26-33-32-25(39-26)27(28,29)30/h3-4,6-7,9,14,16-17,20,22-23,31H,5,8,10-13,15H2,1-2H3/t17-,20-,22+,23-/m1/s1

>  <InChI Key>
HOVSLXHXZHFJMS-ZZNFJVAJSA-N

