
 SCHEMBL1279151

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.0206   -0.5211   -1.2184 C   0  0  0  0  0
    3.1460    0.6002   -1.1828 O   0  0  0  0  0
    3.6080    1.7211   -0.5499 C   0  0  0  0  0
    2.6974    2.7807   -0.4966 C   0  0  0  0  0
    3.0250    3.9889    0.1368 C   0  0  0  0  0
    4.2903    4.1303    0.7298 C   0  0  0  0  0
    5.2080    3.0692    0.6593 C   0  0  0  0  0
    4.8695    1.8748    0.0207 C   0  0  0  0  0
    4.6516    5.3998    1.4893 C   0  0  0  0  0
    3.9174    6.5726    0.9562 N   0  0  0  0  0
    2.4536    6.3748    0.9068 C   0  0  0  0  0
    2.0360    5.1278    0.1215 C   0  0  0  0  0
    4.6776    7.5282   -0.2026 S   0  0  0  0  0
    3.8566    8.7039   -0.4151 O   0  0  0  0  0
    6.0732    7.6636    0.1598 O   0  0  0  0  0
    4.6149    6.5713   -1.7041 C   0  0  0  0  0
    3.5926    6.8031   -2.6304 C   0  0  0  0  0
    3.5323    6.0390   -3.7984 C   0  0  0  0  0
    4.4984    5.0543   -4.0465 C   0  0  0  0  0
    5.5512    4.8670   -3.1411 C   0  0  0  0  0
    5.6204    5.6381   -1.9774 C   0  0  0  0  0
    4.3670    4.2391   -5.2774 C   0  0  0  0  0
    3.5976    4.4541   -6.1953 O   0  0  0  0  0
    5.1737    3.1638   -5.2765 O   0  0  0  0  0
    4.4735    5.2835    3.0120 C   0  0  0  0  0
    4.9622    6.3180    3.8301 C   0  0  0  0  0
    4.8349    6.2552    5.2199 C   0  0  0  0  0
    4.2182    5.1591    5.8180 C   0  0  0  0  0
    3.7186    4.1298    5.0265 C   0  0  0  0  0
    3.8395    4.1932    3.6366 C   0  0  0  0  0
    3.4939   -1.3412   -1.7154 H   0  0  0  0  0
    4.2785   -0.8564   -0.2080 H   0  0  0  0  0
    4.9193   -0.2981   -1.8026 H   0  0  0  0  0
    1.7199    2.6566   -0.9589 H   0  0  0  0  0
    6.1915    3.1641    1.1170 H   0  0  0  0  0
    5.6114    1.0837   -0.0049 H   0  0  0  0  0
    5.7288    5.5534    1.3419 H   0  0  0  0  0
    1.9479    7.2577    0.5010 H   0  0  0  0  0
    2.0891    6.2945    1.9384 H   0  0  0  0  0
    1.8612    5.4079   -0.9230 H   0  0  0  0  0
    1.0735    4.7771    0.5147 H   0  0  0  0  0
    2.8347    7.5619   -2.4467 H   0  0  0  0  0
    2.7255    6.2059   -4.5098 H   0  0  0  0  0
    6.3198    4.1214   -3.3327 H   0  0  0  0  0
    6.4465    5.4907   -1.2853 H   0  0  0  0  0
    4.9441    2.6985   -6.1078 H   0  0  0  0  0
    5.4434    7.1862    3.3807 H   0  0  0  0  0
    5.2178    7.0648    5.8361 H   0  0  0  0  0
    4.1233    5.1087    6.8993 H   0  0  0  0  0
    3.2332    3.2735    5.4889 H   0  0  0  0  0
    3.4298    3.3692    3.0567 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279151

>  <PubChem CID>
57422407

>  <Formula>
C23H21NO5S

>  <Molecular Weight>
423.483000

>  <IUPAC Name>
4-[(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(N(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(N(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4

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

>  <InChI Key>
SOJMQGNUYPSHEH-UHFFFAOYSA-N

