
 CHEMBL17336

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.6047   -2.5051    3.1993 C   0  0  0  0  0
    4.8681   -2.2089    1.7950 N   0  0  0  0  0
    4.1129   -2.9519    0.7500 C   0  0  0  0  0
    2.9270   -3.7969    1.2653 C   0  0  0  0  0
    2.0712   -4.3232    0.1140 C   0  0  0  0  0
    2.9004   -5.0819   -0.9156 C   0  0  0  0  0
    4.0890   -4.2490   -1.3958 C   0  0  0  0  0
    5.0169   -3.8042   -0.2313 C   0  0  0  0  0
    5.7112   -4.9725    0.3867 N   0  0  0  0  0
    6.4540   -5.7834   -0.5906 C   0  0  0  0  0
    7.3669   -6.6225    0.2800 C   0  0  0  0  0
    7.8009   -5.6555    1.3602 C   0  0  0  0  0
    6.7056   -4.5934    1.4011 C   0  0  0  0  0
    5.5894   -1.0744    1.3682 C   0  0  0  0  0
    5.6648   -0.7968    0.1667 O   0  0  0  0  0
    6.3044   -0.2059    2.4481 C   0  0  0  0  0
    7.3303    0.7621    1.8491 C   0  0  0  0  0
    7.1537    2.1559    1.8687 C   0  0  0  0  0
    8.1337    3.0099    1.3571 C   0  0  0  0  0
    9.2956    2.4853    0.7982 C   0  0  0  0  0
    9.4785    1.1060    0.7479 C   0  0  0  0  0
    8.5067    0.2505    1.2727 C   0  0  0  0  0
    5.2362    0.4694    3.2342 N   0  0  0  0  0
    5.5019    0.6813    4.3553 C   0  0  0  0  0
    5.8390    0.9647    5.8851 S   0  0  0  0  0
    5.4334   -2.2006    3.8382 H   0  0  0  0  0
    4.4704   -3.5775    3.3517 H   0  0  0  0  0
    3.6997   -1.9725    3.5050 H   0  0  0  0  0
    3.6592   -2.1593    0.1354 H   0  0  0  0  0
    2.2883   -3.1921    1.9201 H   0  0  0  0  0
    3.2838   -4.6466    1.8587 H   0  0  0  0  0
    1.2823   -4.9741    0.5076 H   0  0  0  0  0
    1.5689   -3.4800   -0.3768 H   0  0  0  0  0
    3.2502   -6.0263   -0.4824 H   0  0  0  0  0
    2.2667   -5.3432   -1.7707 H   0  0  0  0  0
    4.6410   -4.8013   -2.1636 H   0  0  0  0  0
    3.7101   -3.3533   -1.9066 H   0  0  0  0  0
    5.7818   -3.1495   -0.6678 H   0  0  0  0  0
    7.0505   -5.1567   -1.2659 H   0  0  0  0  0
    5.8011   -6.4307   -1.1835 H   0  0  0  0  0
    6.8131   -7.4588    0.7237 H   0  0  0  0  0
    8.2160   -7.0322   -0.2751 H   0  0  0  0  0
    7.9277   -6.1615    2.3225 H   0  0  0  0  0
    8.7582   -5.1934    1.0918 H   0  0  0  0  0
    6.2517   -4.5827    2.3945 H   0  0  0  0  0
    7.1594   -3.6150    1.2075 H   0  0  0  0  0
    6.8819   -0.8938    3.0834 H   0  0  0  0  0
    6.2504    2.6011    2.2787 H   0  0  0  0  0
    7.9844    4.0862    1.3899 H   0  0  0  0  0
   10.0522    3.1513    0.3921 H   0  0  0  0  0
   10.3763    0.6949    0.2939 H   0  0  0  0  0
    8.6686   -0.8238    1.2130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 23 24  2  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL17336

>  <PubChem CID>
14632746

>  <Formula>
C20H27N3OS

>  <Molecular Weight>
357.516000

>  <IUPAC Name>
(2R)-2-isothiocyanato-N-methyl-2-phenyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C1CCCCC1N2CCCC2)C(=O)C(C3=CC=CC=C3)N=C=S

>  <Isomeric SMILES>
CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)[C@@H](C3=CC=CC=C3)N=C=S

>  <InChI Std. ID>
InChI=1S/C20H27N3OS/c1-22(17-11-5-6-12-18(17)23-13-7-8-14-23)20(24)19(21-15-25)16-9-3-2-4-10-16/h2-4,9-10,17-19H,5-8,11-14H2,1H3/t17-,18-,19+/m0/s1

>  <InChI Key>
FNFPEYFFVUCCKM-GBESFXJTSA-N

