
 CHEMBL459951

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.9101   -0.6137   -0.7493 C   0  0  0  0  0
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    3.1318    4.7069    0.3654 N   0  0  0  0  0
    3.6360    6.1151    0.4751 C   0  0  0  0  0
    2.9949    7.0413   -0.5772 C   0  0  0  0  0
    1.5196    7.0259   -0.4446 N   0  0  0  0  0
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    1.6365    4.7013    0.4744 C   0  0  0  0  0
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   -0.2102    7.4893   -2.0172 N   0  0  0  0  0
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    3.9300   -0.8650    0.6192 C   0  0  0  0  0
    1.3945   -0.3464   -1.6733 H   0  0  0  0  0
    1.4542   -0.0201    0.0507 H   0  0  0  0  0
    1.6663   -1.6655   -0.5567 H   0  0  0  0  0
    3.9799   -2.2380   -1.9742 H   0  0  0  0  0
    4.2325   -0.4932   -4.0538 H   0  0  0  0  0
    2.5973   -0.8711   -3.5100 H   0  0  0  0  0
    2.2932    1.2831   -2.7047 H   0  0  0  0  0
    3.8329    1.7333   -3.3934 H   0  0  0  0  0
    6.1077   -1.3278   -1.0291 H   0  0  0  0  0
    6.1446   -0.9376   -2.7447 H   0  0  0  0  0
    5.9794    1.2881   -3.5411 H   0  0  0  0  0
    7.3534    1.3923   -2.4464 H   0  0  0  0  0
    6.1333    2.6396   -2.4230 H   0  0  0  0  0
    7.1194    0.9613   -0.3210 H   0  0  0  0  0
    3.9719    2.0084    0.6417 H   0  0  0  0  0
    2.4361    2.0558   -0.2315 H   0  0  0  0  0
    4.7272    6.1456    0.3980 H   0  0  0  0  0
    3.3960    6.4767    1.4833 H   0  0  0  0  0
    3.4008    8.0435   -0.4051 H   0  0  0  0  0
    3.2861    6.7326   -1.5885 H   0  0  0  0  0
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    1.2370    3.6907    0.3587 H   0  0  0  0  0
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    5.0071   -0.8157    0.7763 H   0  0  0  0  0
    3.6429   -1.9073    0.8037 H   0  0  0  0  0
    3.4670   -0.2542    1.4027 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
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 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL459951

>  <PubChem CID>
44569944

>  <Formula>
C21H30F3N3O3S

>  <Molecular Weight>
461.544000

>  <IUPAC Name>
(1R,4S)-3,7,7-trimethyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-3-ol

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)(C)O)CS(=O)(=O)N3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1(C(C2)(C)O)CS(=O)(=O)N3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C21H30F3N3O3S/c1-18(2)15-6-7-20(18,19(3,28)12-15)14-31(29,30)27-10-8-26(9-11-27)17-5-4-16(13-25-17)21(22,23)24/h4-5,13,15,28H,6-12,14H2,1-3H3/t15-,19?,20+/m1/s1

>  <InChI Key>
BJEXRFVKMXYHRG-XGNLNOIOSA-N

