
 CHEMBL381366

 77 80  0  0  0  0  0  0  0  0999 V2000
    1.5942   -0.1255    4.1234 C   0  0  0  0  0
    1.8877    1.2397    4.7642 C   0  0  0  0  0
    0.5930    1.8474    5.3274 C   0  0  0  0  0
    2.8752    1.0279    5.9286 C   0  0  0  0  0
    2.5552    2.1650    3.8370 N   0  0  0  0  0
    1.9036    2.3986    2.5465 C   0  0  0  0  0
    2.6679    3.4171    1.7199 C   0  0  0  0  0
    1.9812    4.3161    0.8891 C   0  0  0  0  0
    2.6660    5.3093    0.1664 C   0  0  0  0  0
    4.0666    5.3941    0.2624 C   0  0  0  0  0
    4.7576    4.4444    1.0303 C   0  0  0  0  0
    4.0678    3.4617    1.7376 C   0  0  0  0  0
    4.8434    6.5522   -0.3376 C   0  0  0  0  0
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    2.6111    7.5503   -1.0023 C   0  0  0  0  0
    1.8929    6.2278   -0.7467 C   0  0  0  0  0
    5.2197    7.4469    0.7533 N   0  0  0  0  0
    6.4025    8.1462    0.7743 C   0  0  0  0  0
    7.1839    8.1777   -0.1700 O   0  0  0  0  0
    6.6418    8.8927    2.0775 C   0  0  0  0  0
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    7.6172   10.1396    4.9132 S   0  0  0  0  0
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    5.7030   11.9073    5.7121 C   0  0  0  0  0
    4.8961   13.0374    5.5974 C   0  0  0  0  0
    4.9762   13.8386    4.4567 C   0  0  0  0  0
    5.8680   13.5213    3.4185 C   0  0  0  0  0
    6.6880   12.3858    3.5445 C   0  0  0  0  0
    5.9617   14.3836    2.1823 C   0  0  0  0  0
    7.1819   14.9722    2.0517 F   0  0  0  0  0
    5.7648   13.6700    1.0393 F   0  0  0  0  0
    5.0511   15.3957    2.1518 F   0  0  0  0  0
    2.4947   -0.5535    3.6679 H   0  0  0  0  0
    0.8222   -0.0564    3.3495 H   0  0  0  0  0
    1.2347   -0.8402    4.8732 H   0  0  0  0  0
   -0.1742    1.9633    4.5549 H   0  0  0  0  0
    0.7746    2.8330    5.7720 H   0  0  0  0  0
    0.1705    1.2081    6.1115 H   0  0  0  0  0
    3.8206    0.5965    5.5775 H   0  0  0  0  0
    2.4614    0.3452    6.6799 H   0  0  0  0  0
    3.1082    1.9716    6.4366 H   0  0  0  0  0
    2.6953    3.0663    4.2944 H   0  0  0  0  0
    0.8874    2.7748    2.7085 H   0  0  0  0  0
    1.8438    1.4775    1.9575 H   0  0  0  0  0
    0.8963    4.2567    0.8169 H   0  0  0  0  0
    5.8426    4.4861    1.1059 H   0  0  0  0  0
    4.6298    2.7460    2.3351 H   0  0  0  0  0
    5.7615    6.1654   -0.7984 H   0  0  0  0  0
    4.5426    8.2613   -1.6542 H   0  0  0  0  0
    4.0606    6.7138   -2.3457 H   0  0  0  0  0
    2.0851    8.1045   -1.7883 H   0  0  0  0  0
    2.5832    8.1713   -0.0987 H   0  0  0  0  0
    1.7398    5.7049   -1.6999 H   0  0  0  0  0
    0.9027    6.4376   -0.3258 H   0  0  0  0  0
    4.6190    7.4545    1.5686 H   0  0  0  0  0
    6.1191    8.3586    2.8746 H   0  0  0  0  0
    6.1816    9.8806    1.9722 H   0  0  0  0  0
    8.6225    9.3943    1.4671 H   0  0  0  0  0
    8.6044    6.9322    1.9476 H   0  0  0  0  0
    8.3313    7.2638    3.6548 H   0  0  0  0  0
   10.7081    6.8522    3.2971 H   0  0  0  0  0
   10.7723    8.0272    1.9860 H   0  0  0  0  0
   10.3077    8.6039    4.9458 H   0  0  0  0  0
   11.7180    9.0512    3.9894 H   0  0  0  0  0
   10.1996   11.0219    4.2635 H   0  0  0  0  0
   10.3294   10.5711    2.5820 H   0  0  0  0  0
    5.6441   11.2881    6.6056 H   0  0  0  0  0
    4.2074   13.2972    6.3986 H   0  0  0  0  0
    4.3382   14.7191    4.3829 H   0  0  0  0  0
    7.3915   12.1467    2.7498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  8 52  1  0  0  0
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  9 10  2  0  0  0
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 20 21  1  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
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 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL381366

>  <PubChem CID>
11284458

>  <Formula>
C29H38F3N3O3S

>  <Molecular Weight>
565.696000

>  <IUPAC Name>
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)NCC1=CC2=C(C=C1)C(CCC2)NC(=O)CC3CCCCN3S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)NCC1=CC2=C(C=C1)[C@@H](CCC2)NC(=O)C[C@@H]3CCCCN3S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H38F3N3O3S/c1-28(2,3)33-19-20-13-14-25-21(16-20)8-6-12-26(25)34-27(36)18-23-10-4-5-15-35(23)39(37,38)24-11-7-9-22(17-24)29(30,31)32/h7,9,11,13-14,16-17,23,26,33H,4-6,8,10,12,15,18-19H2,1-3H3,(H,34,36)/t23-,26+/m0/s1

>  <InChI Key>
BFWDXOBUPPVYOP-JYFHCDHNSA-N

