
 SCHEMBL1279284

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    4.2186    8.6147   -0.4761 C   0  0  0  0  0
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    6.3355    9.7685   -0.4133 C   0  0  0  0  0
    6.9949    8.5460   -0.2853 C   0  0  0  0  0
    6.2708    7.3442   -0.2411 C   0  0  0  0  0
    7.0101    6.0332   -0.1069 C   0  0  0  0  0
    6.1567    4.8276    0.1996 N   0  0  0  0  0
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    8.3427    3.7159    0.9388 O   0  0  0  0  0
    6.2936    2.1659    1.0211 C   0  0  0  0  0
    6.1135    0.9137    0.4261 C   0  0  0  0  0
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    3.5342   -0.6565    4.1808 O   0  0  0  0  0
    4.1592   -2.0550    2.5546 O   0  0  0  0  0
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    4.7997    2.8193   -2.5028 H   0  0  0  0  0
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    3.6278   -2.6204    3.1527 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279284

>  <PubChem CID>
57422406

>  <Formula>
C23H21NO5S

>  <Molecular Weight>
423.483000

>  <IUPAC Name>
4-[[3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2CC3=CC=CC=C3CN2S(=O)(=O)C4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2CC3=CC=CC=C3CN2S(=O)(=O)C4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H21NO5S/c1-29-20-10-6-16(7-11-20)22-14-18-4-2-3-5-19(18)15-24(22)30(27,28)21-12-8-17(9-13-21)23(25)26/h2-13,22H,14-15H2,1H3,(H,25,26)

>  <InChI Key>
QDCJERDRJJAYLT-UHFFFAOYSA-N

