
 CHEMBL2013044

 67 71  0  0  0  0  0  0  0  0999 V2000
    8.1011   -3.7596    0.4559 C   0  0  0  0  0
    6.8560   -2.9107    0.6027 C   0  0  0  0  0
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    6.2252   -3.0231   -1.9438 O   0  0  0  0  0
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   10.1095    4.1313   -4.9681 C   0  0  0  0  0
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    6.2777    7.9532  -10.3388 C   0  0  0  0  0
    8.3102   -4.2848    1.3930 H   0  0  0  0  0
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    7.9778   -4.5088   -0.3320 H   0  0  0  0  0
    6.9652   -2.1772    1.4055 H   0  0  0  0  0
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    9.7981    1.2677    0.1006 H   0  0  0  0  0
   10.3002   -0.3162   -0.5113 H   0  0  0  0  0
   10.6628    1.3063   -2.2325 H   0  0  0  0  0
    9.0707    0.3909   -4.0522 H   0  0  0  0  0
    9.8590   -0.8444   -3.0669 H   0  0  0  0  0
    6.9998    0.2187   -2.7115 H   0  0  0  0  0
    7.4986   -1.3488   -3.3782 H   0  0  0  0  0
    7.4079    4.3120   -2.2122 H   0  0  0  0  0
   10.8658    4.0774   -5.7473 H   0  0  0  0  0
   10.6819    2.2644   -4.1302 H   0  0  0  0  0
    7.1720    8.4449   -4.7598 H   0  0  0  0  0
    8.7793    8.0967   -4.1174 H   0  0  0  0  0
    6.3825    6.2182   -4.1947 H   0  0  0  0  0
    7.2651    6.8334   -2.7909 H   0  0  0  0  0
    6.8545    5.6932   -6.4650 H   0  0  0  0  0
    6.4326    7.3385   -6.9268 H   0  0  0  0  0
    8.4400    5.4667   -8.2844 H   0  0  0  0  0
    6.8670    5.8872   -8.8850 H   0  0  0  0  0
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    6.9692    9.0778   -8.5375 H   0  0  0  0  0
    8.6133    8.7691  -11.2222 H   0  0  0  0  0
    8.3097   10.2807  -10.3308 H   0  0  0  0  0
    5.8388   10.0998  -10.7364 H   0  0  0  0  0
    6.3573    9.2147  -12.1959 H   0  0  0  0  0
    5.2866    7.8012   -9.9022 H   0  0  0  0  0
    6.5430    7.0731  -10.9372 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  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
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 31 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2013044

>  <PubChem CID>
58198951

>  <Formula>
C24H36N2O4S

>  <Molecular Weight>
448.622000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H36N2O4S/c1-2-31(27,28)26-14-9-21(10-15-26)29-22-6-7-23-19(18-22)8-11-24(30-23)12-16-25(17-13-24)20-4-3-5-20/h6-7,18,20-21H,2-5,8-17H2,1H3

>  <InChI Key>
ALERLARPNYHRKG-UHFFFAOYSA-N

