
 CHEMBL373167

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.9868   -0.7941    1.7544 C   0  0  0  0  0
    3.0898   -0.3439    0.4082 O   0  0  0  0  0
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    4.3784    3.5371   -0.3999 C   0  0  0  0  0
    4.6518    2.9907    0.8549 C   0  0  0  0  0
    4.2293    1.6956    1.1738 C   0  0  0  0  0
    4.8852    4.8441   -0.6928 N   0  0  0  0  0
    3.9274    5.8933   -1.0994 C   0  0  0  0  0
    3.3555    6.6568    0.0927 C   0  0  0  0  0
    3.7045    6.4211    1.2512 O   0  0  0  0  0
    2.3908    7.6229   -0.1917 N   0  0  0  0  0
    2.0617    8.1377   -1.5201 C   0  0  0  0  0
    0.5544    8.0848   -1.7569 C   0  0  0  0  0
   -0.2137    8.6881   -0.6091 C   0  0  0  0  0
   -1.5463    9.0810   -0.7954 C   0  0  0  0  0
   -2.2810    9.6073    0.2658 C   0  0  0  0  0
   -1.6931    9.7422    1.5209 C   0  0  0  0  0
   -0.3715    9.3421    1.7198 C   0  0  0  0  0
    0.3768    8.7981    0.6649 C   0  0  0  0  0
    1.8057    8.3656    0.9213 C   0  0  0  0  0
    6.4661    4.9531   -1.3083 S   0  0  0  0  0
    6.8636    6.3493   -1.2759 O   0  0  0  0  0
    7.3049    3.9313   -0.7187 O   0  0  0  0  0
    6.2443    4.5295   -3.0310 C   0  0  0  0  0
    6.3367    3.1951   -3.4353 C   0  0  0  0  0
    6.1570    2.8725   -4.7806 C   0  0  0  0  0
    5.9115    3.8799   -5.7159 C   0  0  0  0  0
    5.8563    5.2150   -5.3134 C   0  0  0  0  0
    6.0314    5.5450   -3.9706 C   0  0  0  0  0
    2.5234   -1.7854    1.7392 H   0  0  0  0  0
    2.3412   -0.1321    2.3415 H   0  0  0  0  0
    3.9731   -0.8979    2.2173 H   0  0  0  0  0
    2.7608    0.8808   -1.7749 H   0  0  0  0  0
    3.4848    3.1659   -2.3385 H   0  0  0  0  0
    5.1999    3.5753    1.5911 H   0  0  0  0  0
    4.4744    1.3087    2.1571 H   0  0  0  0  0
    3.1000    5.4580   -1.6697 H   0  0  0  0  0
    4.4197    6.6303   -1.7406 H   0  0  0  0  0
    2.5705    7.5891   -2.3147 H   0  0  0  0  0
    2.4255    9.1724   -1.5643 H   0  0  0  0  0
    0.2373    7.0404   -1.8673 H   0  0  0  0  0
    0.3206    8.6115   -2.6894 H   0  0  0  0  0
   -2.0205    8.9741   -1.7684 H   0  0  0  0  0
   -3.3143    9.9084    0.1147 H   0  0  0  0  0
   -2.2665   10.1523    2.3482 H   0  0  0  0  0
    0.0713    9.4467    2.7084 H   0  0  0  0  0
    2.4265    9.2570    1.0746 H   0  0  0  0  0
    1.8402    7.7611    1.8344 H   0  0  0  0  0
    6.5380    2.4069   -2.7118 H   0  0  0  0  0
    6.2164    1.8352   -5.1028 H   0  0  0  0  0
    5.7796    3.6247   -6.7648 H   0  0  0  0  0
    5.6895    5.9979   -6.0498 H   0  0  0  0  0
    6.0102    6.5897   -3.6681 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
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 15 16  1  0  0  0
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 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
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 23 26  1  0  0  0
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 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL373167

>  <PubChem CID>
1135733

>  <Formula>
C24H24N2O4S

>  <Molecular Weight>
436.526000

>  <IUPAC Name>
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N(CC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N(CC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H24N2O4S/c1-30-22-13-11-21(12-14-22)26(31(28,29)23-9-3-2-4-10-23)18-24(27)25-16-15-19-7-5-6-8-20(19)17-25/h2-14H,15-18H2,1H3

>  <InChI Key>
BZGWOAPYSQGIIV-UHFFFAOYSA-N

