
 CHEMBL3696970

 48 51  0  0  0  0  0  0  0  0999 V2000
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    3.9444   -5.8849   -4.4694 C   0  0  0  0  0
    2.0612   -7.8984   -4.5600 S   0  0  0  0  0
    2.2561   -9.0410   -5.4351 O   0  0  0  0  0
    2.3751   -7.9692   -3.1461 O   0  0  0  0  0
    0.3469   -7.4363   -4.6618 C   0  0  0  0  0
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    2.9537   -3.5947  -10.5844 N   0  0  0  0  0
    2.8845   -4.7858   -9.7087 C   0  0  0  0  0
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    2.6715   -3.8703  -11.5242 H   0  0  0  0  0
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    1.8325   -5.0401   -9.5437 H   0  0  0  0  0
    6.0817   -2.2996   -2.7835 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3696970

>  <PubChem CID>
68115874

>  <Formula>
C20H21NO5S

>  <Molecular Weight>
387.450000

>  <IUPAC Name>
1-[[8-(benzenesulfonyl)-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridin-6-yl]oxy]propan-2-ol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(COC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)C4=C(O2)CCNC4)O

>  <Isomeric SMILES>
CC(COC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)C4=C(O2)CCNC4)O

>  <InChI Std. ID>
InChI=1S/C20H21NO5S/c1-13(22)12-25-19-10-15(27(23,24)14-5-3-2-4-6-14)9-16-17-11-21-8-7-18(17)26-20(16)19/h2-6,9-10,13,21-22H,7-8,11-12H2,1H3

>  <InChI Key>
AHXOZVYYRPXHSG-UHFFFAOYSA-N

