
 CHEMBL1940361

 75 79  0  0  0  0  0  0  0  0999 V2000
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    2.1300    1.3494   -1.0381 H   0  0  0  0  0
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    5.3116    2.6064   -0.0707 H   0  0  0  0  0
    3.6834    3.0372   -0.5465 H   0  0  0  0  0
    3.5463    4.2075   -3.9922 H   0  0  0  0  0
    7.0754    6.6504   -2.5518 H   0  0  0  0  0
    7.0531    4.2963   -1.4066 H   0  0  0  0  0
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    8.8215    1.3276   -4.9358 H   0  0  0  0  0
    8.6020    3.2980   -6.3033 H   0  0  0  0  0
    7.7926    4.2057   -5.0041 H   0  0  0  0  0
   11.0789    4.1116   -2.9737 H   0  0  0  0  0
    9.4152    4.7144   -2.8112 H   0  0  0  0  0
   10.3530    1.7948   -3.0254 H   0  0  0  0  0
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    9.2322    6.9439   -7.9612 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940361

>  <PubChem CID>
57398266

>  <Formula>
C30H35F3N4O2S

>  <Molecular Weight>
572.691000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

>  <InChI Std. ID>
InChI=1S/C30H35F3N4O2S/c1-20(21-3-7-25(39-2)8-4-21)35-24-6-9-26(27(17-24)22-11-16-40-19-22)29(38)37-14-12-36(13-15-37)28-10-5-23(18-34-28)30(31,32)33/h3-5,7-8,10-11,16,18-20,24,26-27,35H,6,9,12-15,17H2,1-2H3/t20-,24-,26+,27-/m1/s1

>  <InChI Key>
XSUVWOZRVRXKBK-PBBMNAFMSA-N

