
 CHEMBL3322503

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.7319    5.1041   -2.1991 C   0  0  0  0  0
    4.9845    3.9556   -1.9585 C   0  0  0  0  0
    4.1725    3.8760   -0.8257 C   0  0  0  0  0
    4.0989    4.9526    0.0755 C   0  0  0  0  0
    4.8498    6.1118   -0.1627 C   0  0  0  0  0
    5.6652    6.1753   -1.3074 C   0  0  0  0  0
    4.8984    7.3030    0.7103 C   0  0  0  0  0
    5.8752    8.0086    0.8816 O   0  0  0  0  0
    3.6949    7.6721    1.1774 O   0  0  0  0  0
    3.2084    4.7051    1.5923 S   0  0  0  0  0
    2.6730    3.3605    1.5808 O   0  0  0  0  0
    4.0652    5.1587    2.6624 O   0  0  0  0  0
    1.9055    5.7645    1.4944 N   0  0  0  0  0
    0.8580    5.5349    0.4924 C   0  0  0  0  0
   -0.1630    6.6819    0.5475 C   0  0  0  0  0
    0.4096    7.9793   -0.0320 C   0  0  0  0  0
   -0.5439    9.1714    0.0653 C   0  0  0  0  0
    0.1675   10.4330   -0.4441 C   0  0  0  0  0
   -0.6609   11.6289   -0.3580 N   0  0  0  0  0
   -1.3268   12.0411   -1.5117 C   0  0  0  0  0
   -1.2967   11.4269   -2.5754 O   0  0  0  0  0
   -2.1040   13.2980   -1.4245 C   0  0  0  0  0
   -2.7433   13.7944   -2.5683 C   0  0  0  0  0
   -3.4879   14.9682   -2.4957 C   0  0  0  0  0
   -3.6011   15.6448   -1.2813 C   0  0  0  0  0
   -2.9620   15.1625   -0.1281 C   0  0  0  0  0
   -2.1942   13.9753   -0.2033 C   0  0  0  0  0
   -1.5429   13.5101    0.9446 C   0  0  0  0  0
   -1.6538   14.1983    2.1599 C   0  0  0  0  0
   -2.4204   15.3580    2.2359 C   0  0  0  0  0
   -3.0689   15.8379    1.0981 C   0  0  0  0  0
   -0.7132   12.2860    0.8722 C   0  0  0  0  0
   -0.1094   11.9069    1.8731 O   0  0  0  0  0
    6.3803    5.1619   -3.0710 H   0  0  0  0  0
    5.0543    3.1093   -2.6390 H   0  0  0  0  0
    3.6300    2.9509   -0.6350 H   0  0  0  0  0
    6.2678    7.0626   -1.5018 H   0  0  0  0  0
    3.9058    8.4936    1.6804 H   0  0  0  0  0
    2.2693    6.7211    1.5613 H   0  0  0  0  0
    0.3495    4.5919    0.7187 H   0  0  0  0  0
    1.2890    5.4704   -0.5111 H   0  0  0  0  0
   -0.4873    6.8446    1.5828 H   0  0  0  0  0
   -1.0507    6.3957   -0.0296 H   0  0  0  0  0
    0.6832    7.8160   -1.0813 H   0  0  0  0  0
    1.3276    8.2455    0.4977 H   0  0  0  0  0
   -0.8588    9.3129    1.1063 H   0  0  0  0  0
   -1.4513    8.9831   -0.5206 H   0  0  0  0  0
    0.4881   10.2775   -1.4807 H   0  0  0  0  0
    1.0800   10.6013    0.1416 H   0  0  0  0  0
   -2.6612   13.2677   -3.5176 H   0  0  0  0  0
   -3.9826   15.3547   -3.3839 H   0  0  0  0  0
   -4.1925   16.5581   -1.2431 H   0  0  0  0  0
   -1.1427   13.8328    3.0489 H   0  0  0  0  0
   -2.5099   15.8905    3.1801 H   0  0  0  0  0
   -3.6606   16.7484    1.1764 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 38  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 32  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 32  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3322503

>  <PubChem CID>
73296094

>  <Formula>
C24H22N2O6S

>  <Molecular Weight>
466.508000

>  <IUPAC Name>
2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NCCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NCCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <InChI Std. ID>
InChI=1S/C24H22N2O6S/c27-22-18-11-6-8-16-9-7-12-19(21(16)18)23(28)26(22)15-5-1-4-14-25-33(31,32)20-13-3-2-10-17(20)24(29)30/h2-3,6-13,25H,1,4-5,14-15H2,(H,29,30)

>  <InChI Key>
NAPRNXJZZCBCEH-UHFFFAOYSA-N

