
 CHEMBL2259883

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.3541    2.3018    2.8498 C   0  0  0  0  0
    2.7021    0.9936    2.5302 C   0  0  0  0  0
    3.0258    0.1056    1.5650 C   0  0  0  0  0
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   13.1808   -0.3029    2.2583 C   0  0  0  0  0
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   12.0089   -1.0596    2.3378 C   0  0  0  0  0
    3.9005   -0.2298   -0.8799 C   0  0  0  0  0
    2.6478    0.2609   -1.5230 N   0  0  0  0  0
    2.4514    1.7222   -1.4827 C   0  0  0  0  0
    2.2264   -0.5219   -2.9870 S   0  0  0  0  0
    2.4516   -1.9375   -2.8212 O   0  0  0  0  0
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    3.2129    1.2778   -4.8333 C   0  0  0  0  0
    4.1352    1.7216   -5.7824 C   0  0  0  0  0
    5.2735    0.9627   -6.0579 C   0  0  0  0  0
    5.4920   -0.2430   -5.3892 C   0  0  0  0  0
    4.5762   -0.6915   -4.4357 C   0  0  0  0  0
    2.6425    3.1191    2.7012 H   0  0  0  0  0
    4.2443    2.5073    2.2517 H   0  0  0  0  0
    3.6614    2.3067    3.9011 H   0  0  0  0  0
    1.8863    0.7435    3.2104 H   0  0  0  0  0
    1.7628   -1.3242    0.5448 H   0  0  0  0  0
    1.5277   -1.2957    2.2877 H   0  0  0  0  0
    2.9795   -2.0443    1.6253 H   0  0  0  0  0
    4.3186    1.3969    0.4357 H   0  0  0  0  0
    5.3476   -1.3454    1.3268 H   0  0  0  0  0
    5.6016    0.1974    2.1354 H   0  0  0  0  0
    6.5603   -0.5365   -0.6702 H   0  0  0  0  0
    6.8092    1.0463    0.0742 H   0  0  0  0  0
    8.3917    1.1605    2.0381 H   0  0  0  0  0
    7.5044   -0.1079    2.8840 H   0  0  0  0  0
    9.3745   -1.5905    2.9429 H   0  0  0  0  0
    9.7765   -0.0662    3.7071 H   0  0  0  0  0
   11.1729   -0.7700   -0.3276 H   0  0  0  0  0
   10.3066   -2.0569    0.4906 H   0  0  0  0  0
    9.1690    0.6268   -0.4167 H   0  0  0  0  0
    8.8025   -0.9837   -1.0200 H   0  0  0  0  0
   10.9113    1.6695    2.6094 H   0  0  0  0  0
   10.6617    1.6611    0.8570 H   0  0  0  0  0
   15.2791   -0.1497    2.7243 H   0  0  0  0  0
   15.3628   -2.4204    3.7417 H   0  0  0  0  0
   13.3188   -3.8233    3.8182 H   0  0  0  0  0
   11.1795   -2.9732    2.9287 H   0  0  0  0  0
    3.8821   -1.3245   -0.8346 H   0  0  0  0  0
    4.7297    0.0636   -1.5312 H   0  0  0  0  0
    2.0979    2.0185   -0.4913 H   0  0  0  0  0
    1.6864    2.0551   -2.1893 H   0  0  0  0  0
    3.3823    2.2514   -1.7059 H   0  0  0  0  0
    2.3117    1.8587   -4.6497 H   0  0  0  0  0
    3.9582    2.6495   -6.3220 H   0  0  0  0  0
    5.9823    1.3027   -6.8101 H   0  0  0  0  0
    6.3684   -0.8423   -5.6272 H   0  0  0  0  0
    4.7410   -1.6453   -3.9388 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2 38  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
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  8 13  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
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 31 32  2  0  0  0
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 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2259883

>  <PubChem CID>
76311990

>  <Formula>
C27H36N2O3S2

>  <Molecular Weight>
500.716000

>  <IUPAC Name>
N-methyl-N-[(E,2S)-3-methyl-2-[2-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]pent-3-enyl]benzenesulfonamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC=C(C)C(CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)CN(C)S(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
C/C=C(\C)/[C@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)CN(C)S(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H36N2O3S2/c1-4-22(2)23(20-28(3)34(31,32)24-10-6-5-7-11-24)14-17-29-18-15-27(16-19-29)21-33(30)26-13-9-8-12-25(26)27/h4-13,23H,14-21H2,1-3H3/b22-4+/t23-,33?/m1/s1

>  <InChI Key>
ATYCZVDOJGEBRK-UQUOKOAISA-N

