
 CHEMBL560386

 59 62  0  0  0  0  0  0  0  0999 V2000
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    1.4601    0.3900    1.8392 H   0  0  0  0  0
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    2.5943  -11.3120   -1.8969 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL560386

>  <PubChem CID>
44250288

>  <Formula>
C23H29NO5S

>  <Molecular Weight>
431.547000

>  <IUPAC Name>
(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4$l^{6}-benzoxathiine 4,4-dioxide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(OC2=C(C=CC=C2S1(=O)=O)OC)C3=CC=C(C=C3)OCCCN4CCCC4

>  <Isomeric SMILES>
C[C@H]1[C@@H](OC2=C(C=CC=C2S1(=O)=O)OC)C3=CC=C(C=C3)OCCCN4CCCC4

>  <InChI Std. ID>
InChI=1S/C23H29NO5S/c1-17-22(29-23-20(27-2)7-5-8-21(23)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-12,17,22H,3-4,6,13-16H2,1-2H3/t17-,22+/m0/s1

>  <InChI Key>
CHCVZZOPCAVWNV-HTAPYJJXSA-N

