
 CHEMBL2013045

 64 68  0  0  0  0  0  0  0  0999 V2000
    4.2511   -0.6145   -3.5146 C   0  0  0  0  0
    4.7133    1.0126   -4.0711 S   0  0  0  0  0
    5.9625    0.8760   -4.7912 O   0  0  0  0  0
    3.5612    1.6474   -4.6718 O   0  0  0  0  0
    5.0291    1.7806   -2.5791 N   0  0  0  0  0
    3.8230    2.2778   -1.8617 C   0  0  0  0  0
    4.1935    2.5660   -0.4134 C   0  0  0  0  0
    5.3639    3.5492   -0.2987 C   0  0  0  0  0
    6.5350    3.1108   -1.1852 C   0  0  0  0  0
    6.0889    2.8223   -2.6172 C   0  0  0  0  0
    4.8988    4.8495   -0.6895 O   0  0  0  0  0
    5.5374    5.9526   -0.1870 C   0  0  0  0  0
    5.0872    7.1780   -0.6958 C   0  0  0  0  0
    5.6608    8.3911   -0.2801 C   0  0  0  0  0
    6.7057    8.3580    0.6430 C   0  0  0  0  0
    7.1399    7.1485    1.1750 C   0  0  0  0  0
    6.5650    5.9482    0.7561 C   0  0  0  0  0
    7.3669    9.4672    1.0865 O   0  0  0  0  0
    7.2407   10.6510    0.2738 C   0  0  0  0  0
    5.7622   10.8796   -0.0833 C   0  0  0  0  0
    5.1918    9.6947   -0.8595 C   0  0  0  0  0
    8.1431   10.5429   -0.9716 C   0  0  0  0  0
    9.6176   10.4286   -0.5839 C   0  0  0  0  0
   10.1081   11.5324    0.2525 N   0  0  0  0  0
    9.2541   11.6907    1.4429 C   0  0  0  0  0
    7.7524   11.8161    1.1430 C   0  0  0  0  0
   10.2119   12.7958   -0.4916 C   0  0  0  0  0
   11.2493   13.7131    0.2153 C   0  0  0  0  0
   11.7680   14.0696   -1.1939 C   0  0  0  0  0
   11.2503   12.6867   -1.6405 C   0  0  0  0  0
    3.3655   -0.5509   -2.8820 H   0  0  0  0  0
    5.0915   -1.0496   -2.9693 H   0  0  0  0  0
    4.0315   -1.2213   -4.3958 H   0  0  0  0  0
    3.0337    1.5194   -1.8721 H   0  0  0  0  0
    3.4355    3.1795   -2.3503 H   0  0  0  0  0
    3.3155    2.9679    0.1055 H   0  0  0  0  0
    4.4696    1.6254    0.0798 H   0  0  0  0  0
    5.6535    3.5411    0.7571 H   0  0  0  0  0
    7.3144    3.8800   -1.2117 H   0  0  0  0  0
    6.9836    2.2047   -0.7589 H   0  0  0  0  0
    5.7176    3.7277   -3.1098 H   0  0  0  0  0
    6.9612    2.4621   -3.1717 H   0  0  0  0  0
    4.2861    7.1829   -1.4322 H   0  0  0  0  0
    7.9454    7.1391    1.9047 H   0  0  0  0  0
    6.9611    5.0370    1.1877 H   0  0  0  0  0
    5.6270   11.8026   -0.6595 H   0  0  0  0  0
    5.1837   10.9909    0.8442 H   0  0  0  0  0
    5.5079    9.7500   -1.9080 H   0  0  0  0  0
    4.0969    9.7456   -0.8413 H   0  0  0  0  0
    7.8954    9.6576   -1.5676 H   0  0  0  0  0
    7.9917   11.4125   -1.6230 H   0  0  0  0  0
    9.7767    9.4896   -0.0372 H   0  0  0  0  0
   10.2215   10.3227   -1.4921 H   0  0  0  0  0
    9.5774   12.5550    2.0359 H   0  0  0  0  0
    9.4180   10.8232    2.0958 H   0  0  0  0  0
    7.2174   11.8284    2.1015 H   0  0  0  0  0
    7.5500   12.7754    0.6519 H   0  0  0  0  0
    9.2794   13.2951   -0.7772 H   0  0  0  0  0
   12.0014   13.2007    0.8295 H   0  0  0  0  0
   10.8368   14.5477    0.7883 H   0  0  0  0  0
   11.2437   14.9119   -1.6592 H   0  0  0  0  0
   12.8460   14.2238   -1.2828 H   0  0  0  0  0
   10.8311   12.6494   -2.6501 H   0  0  0  0  0
   12.0055   11.8973   -1.5398 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  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 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 21  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
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 18 19  1  0  0  0
 19 22  1  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
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 22 23  1  0  0  0
 22 50  1  0  0  0
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 23 24  1  0  0  0
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 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
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 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
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 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2013045

>  <PubChem CID>
57345658

>  <Formula>
C23H34N2O4S

>  <Molecular Weight>
434.595000

>  <IUPAC Name>
1'-cyclobutyl-6-(1-methylsulfonylpiperidin-4-yl)oxyspiro[3,4-dihydrochromene-2,4'-piperidine]

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CCC(CC1)OC2=CC3=C(C=C2)OC4(CC3)CCN(CC4)C5CCC5

>  <Isomeric SMILES>
CS(=O)(=O)N1CCC(CC1)OC2=CC3=C(C=C2)OC4(CC3)CCN(CC4)C5CCC5

>  <InChI Std. ID>
InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3

>  <InChI Key>
BFKPZXXQVYWHKU-UHFFFAOYSA-N

