
 CHEMBL3342873

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.8278    2.4747    2.3513 C   0  0  0  0  0
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    1.8675    1.9507    2.3308 H   0  0  0  0  0
    4.8530    3.8693    2.8618 H   0  0  0  0  0
    7.1444    4.6500    2.5918 H   0  0  0  0  0
    8.6688    3.5226    0.9955 H   0  0  0  0  0
    7.9021    1.6368   -0.3156 H   0  0  0  0  0
    4.4537   -0.5760    1.2627 H   0  0  0  0  0
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    3.7715   -1.8453   -0.6267 H   0  0  0  0  0
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    4.4581   -0.7467   -2.5881 H   0  0  0  0  0
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    5.9192    1.1900   -2.2392 H   0  0  0  0  0
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   13.6604    1.6639   -5.9503 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3342873

>  <PubChem CID>
118716720

>  <Formula>
C20H31N3O5S

>  <Molecular Weight>
425.544000

>  <IUPAC Name>
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-8-methylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCN(CC4)S(=O)(=O)C

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCN(CC4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C20H31N3O5S/c1-26-19-6-4-3-5-18(19)22-13-11-21(12-14-22)15-17-16-27-20(28-17)7-9-23(10-8-20)29(2,24)25/h3-6,17H,7-16H2,1-2H3

>  <InChI Key>
BWIJSERURKMDCF-UHFFFAOYSA-N

