
 CHEMBL381372

 75 78  0  0  0  0  0  0  0  0999 V2000
   -2.9376    4.9407    2.1007 C   0  0  0  0  0
   -2.1217    6.0925    1.9375 O   0  0  0  0  0
   -0.7311    5.7602    1.9654 C   0  0  0  0  0
    0.0826    7.0502    1.8202 C   0  0  0  0  0
    1.5240    6.7850    1.7944 N   0  0  0  0  0
    2.2650    8.0407    1.6685 C   0  0  0  0  0
    3.7478    7.7897    1.5503 C   0  0  0  0  0
    4.3306    7.5584    0.2970 C   0  0  0  0  0
    5.7199    7.4271    0.1605 C   0  0  0  0  0
    6.5409    7.4923    1.3028 C   0  0  0  0  0
    5.9441    7.6533    2.5649 C   0  0  0  0  0
    4.5634    7.8061    2.6856 C   0  0  0  0  0
    8.0467    7.4371    1.1921 C   0  0  0  0  0
    8.5957    7.1754   -0.2207 C   0  0  0  0  0
    7.7186    7.7577   -1.3194 C   0  0  0  0  0
    6.3044    7.2007   -1.2096 C   0  0  0  0  0
    8.7442    8.5540    1.8329 N   0  0  0  0  0
    8.6658    9.9002    1.7087 C   0  0  0  0  0
    9.6400   10.5453    2.1109 O   0  0  0  0  0
    7.4550   10.6108    1.1317 C   0  0  0  0  0
    7.1445   11.8533    1.9809 C   0  0  0  0  0
    6.6618   11.4758    3.3966 C   0  0  0  0  0
    6.4852   12.7097    4.2797 C   0  0  0  0  0
    5.6076   13.7586    3.6050 C   0  0  0  0  0
    6.1346   14.0942    2.2133 C   0  0  0  0  0
    6.1939   12.8614    1.3655 N   0  0  0  0  0
    4.6926   12.4013    0.6907 S   0  0  0  0  0
    4.2282   11.2034    1.3561 O   0  0  0  0  0
    3.8509   13.5742    0.5973 O   0  0  0  0  0
    5.0382   11.9633   -0.9976 C   0  0  0  0  0
    4.0080   11.3748   -1.7383 C   0  0  0  0  0
    4.2299   11.0115   -3.0653 C   0  0  0  0  0
    5.4889   11.2010   -3.6387 C   0  0  0  0  0
    6.5292   11.7901   -2.9023 C   0  0  0  0  0
    6.2777   12.2148   -1.5874 C   0  0  0  0  0
    7.9167   11.9303   -3.4797 C   0  0  0  0  0
    8.3570   13.2170   -3.4897 F   0  0  0  0  0
    8.8358   11.2232   -2.7632 F   0  0  0  0  0
    8.0229   11.4827   -4.7611 F   0  0  0  0  0
   -3.9844    5.2557    2.0815 H   0  0  0  0  0
   -2.7352    4.4599    3.0625 H   0  0  0  0  0
   -2.7699    4.2343    1.2822 H   0  0  0  0  0
   -0.5083    5.0760    1.1380 H   0  0  0  0  0
   -0.4895    5.2656    2.9136 H   0  0  0  0  0
   -0.1682    7.7165    2.6551 H   0  0  0  0  0
   -0.2309    7.5656    0.9033 H   0  0  0  0  0
    1.7506    6.1933    0.9969 H   0  0  0  0  0
    2.0764    8.6831    2.5378 H   0  0  0  0  0
    1.9335    8.6030    0.7858 H   0  0  0  0  0
    3.6965    7.5176   -0.5863 H   0  0  0  0  0
    6.5601    7.7052    3.4605 H   0  0  0  0  0
    4.1261    7.9706    3.6677 H   0  0  0  0  0
    8.3574    6.5711    1.7946 H   0  0  0  0  0
    9.6224    7.5482   -0.3208 H   0  0  0  0  0
    8.6504    6.0888   -0.3749 H   0  0  0  0  0
    8.1366    7.5016   -2.3000 H   0  0  0  0  0
    7.7045    8.8509   -1.2524 H   0  0  0  0  0
    6.3088    6.1214   -1.4079 H   0  0  0  0  0
    5.6788    7.6740   -1.9750 H   0  0  0  0  0
    9.6398    8.3041    2.2354 H   0  0  0  0  0
    6.5804    9.9744    1.0659 H   0  0  0  0  0
    7.7428   10.8920    0.1178 H   0  0  0  0  0
    8.0899   12.4044    2.0926 H   0  0  0  0  0
    7.3809   10.8063    3.8824 H   0  0  0  0  0
    5.7147   10.9287    3.3502 H   0  0  0  0  0
    6.0488   12.4182    5.2416 H   0  0  0  0  0
    7.4697   13.1437    4.4952 H   0  0  0  0  0
    4.5786   13.3847    3.5425 H   0  0  0  0  0
    5.5822   14.6645    4.2203 H   0  0  0  0  0
    5.5255   14.8710    1.7421 H   0  0  0  0  0
    7.1437   14.5192    2.2813 H   0  0  0  0  0
    3.0298   11.2152   -1.2880 H   0  0  0  0  0
    3.4250   10.5725   -3.6504 H   0  0  0  0  0
    5.6556   10.8852   -4.6681 H   0  0  0  0  0
    7.0649   12.7168   -1.0280 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
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 16  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 26  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 68  1  0  0  0
 24 69  1  0  0  0
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 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 32 33  2  0  0  0
 32 73  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 75  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL381372

>  <PubChem CID>
11478613

>  <Formula>
C28H36F3N3O4S

>  <Molecular Weight>
567.668000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COCCNCC1=CC2=C(C=C1)C(CCC2)NC(=O)CC3CCCCN3S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
COCCNCC1=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/C28H36F3N3O4S/c1-38-15-13-32-19-20-11-12-25-21(16-20)6-4-10-26(25)33-27(35)18-23-8-2-3-14-34(23)39(36,37)24-9-5-7-22(17-24)28(29,30)31/h5,7,9,11-12,16-17,23,26,32H,2-4,6,8,10,13-15,18-19H2,1H3,(H,33,35)/t23-,26+/m0/s1

>  <InChI Key>
AUQFXZSCVAWPIC-JYFHCDHNSA-N

