
 CHEMBL155708

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.6766    1.1552   -1.9680 C   0  0  0  0  0
    3.4617    0.7417   -0.7766 N   0  0  0  0  0
    3.8715   -0.6399   -0.7704 C   0  0  0  0  0
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    0.9474   -6.2586   -2.4953 C   0  0  0  0  0
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    9.5133   -7.0988    1.2462 O   0  0  0  0  0
    9.3513   -4.3698   -0.1041 C   0  0  0  0  0
   10.0222   -4.2841   -1.3300 C   0  0  0  0  0
   11.3265   -3.7799   -1.3897 C   0  0  0  0  0
   11.9721   -3.3575   -0.2276 C   0  0  0  0  0
   11.3004   -3.4404    0.9946 C   0  0  0  0  0
    9.9970   -3.9401    1.0601 C   0  0  0  0  0
   13.2395   -2.8498   -0.1514 O   0  0  0  0  0
   13.9736   -2.7714   -1.3671 C   0  0  0  0  0
    2.7526    1.2897    0.6901 S   0  0  0  0  0
    2.6062    2.7266    0.5842 O   0  0  0  0  0
    1.6040    0.4595    0.9911 O   0  0  0  0  0
    4.0284    0.9627    1.8946 C   0  0  0  0  0
    2.6858    2.2455   -2.0632 H   0  0  0  0  0
    1.6398    0.8080   -1.9049 H   0  0  0  0  0
    3.1225    0.7472   -2.8816 H   0  0  0  0  0
    5.9777   -0.1165   -0.6018 H   0  0  0  0  0
    2.5893   -3.7866   -0.6721 H   0  0  0  0  0
    1.8791   -1.4685   -0.9129 H   0  0  0  0  0
    3.3462   -5.7010    0.7155 H   0  0  0  0  0
    3.8461   -7.3506    0.4044 H   0  0  0  0  0
    4.7903   -6.7719   -2.5975 H   0  0  0  0  0
    3.4887   -6.8118   -4.6851 H   0  0  0  0  0
    1.0372   -6.4482   -4.6399 H   0  0  0  0  0
   -0.1248   -6.0885   -2.5063 H   0  0  0  0  0
   -0.2913   -7.0597    1.0757 H   0  0  0  0  0
   -0.5679   -7.2746   -0.6497 H   0  0  0  0  0
   -0.9106   -5.6939    0.1305 H   0  0  0  0  0
   10.2077   -7.7800    1.1274 H   0  0  0  0  0
    9.5344   -4.6012   -2.2481 H   0  0  0  0  0
   11.8054   -3.7269   -2.3620 H   0  0  0  0  0
   11.7976   -3.1117    1.9046 H   0  0  0  0  0
    9.4976   -3.9944    2.0250 H   0  0  0  0  0
   14.9624   -2.3633   -1.1352 H   0  0  0  0  0
   13.4909   -2.0912   -2.0764 H   0  0  0  0  0
   14.1182   -3.7641   -1.8059 H   0  0  0  0  0
    4.1522   -0.1151    2.0120 H   0  0  0  0  0
    3.7068    1.3933    2.8441 H   0  0  0  0  0
    4.9561    1.4390    1.5698 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 37  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 44  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 16  1  0  0  0
  9 10  2  0  0  0
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 12 13  2  0  0  0
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 32 33  1  0  0  0
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 35 36  1  0  0  0
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 36 63  1  0  0  0
 37 40  1  0  0  0
 37 39  2  0  0  0
 37 38  2  0  0  0
 40 64  1  0  0  0
 40 65  1  0  0  0
 40 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL155708

>  <PubChem CID>
44371773

>  <Formula>
C29H26N2O8S

>  <Molecular Weight>
562.593000

>  <IUPAC Name>
4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-7-[methyl(methylsulfonyl)amino]-2-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C1=CC2=C(C=C1)C3=C(O2)C(=C(C(=O)N3CC4=CC=CC=C4OC)C(=O)O)C5=CC=C(C=C5)OC)S(=O)(=O)C

>  <Isomeric SMILES>
CN(C1=CC2=C(C=C1)C3=C(O2)C(=C(C(=O)N3CC4=CC=CC=C4OC)C(=O)O)C5=CC=C(C=C5)OC)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C29H26N2O8S/c1-30(40(4,35)36)19-11-14-21-23(15-19)39-27-24(17-9-12-20(37-2)13-10-17)25(29(33)34)28(32)31(26(21)27)16-18-7-5-6-8-22(18)38-3/h5-15H,16H2,1-4H3,(H,33,34)

>  <InChI Key>
BUEBWCGIXCYPOZ-UHFFFAOYSA-N

