
 DBIBB

 52 55  0  0  0  0  0  0  0  0999 V2000
    6.3935    5.4894   -0.2219 C   0  0  0  0  0
    5.8094    5.5406   -1.4833 C   0  0  0  0  0
    4.5388    5.0009   -1.6830 C   0  0  0  0  0
    3.8358    4.4119   -0.6159 C   0  0  0  0  0
    4.4249    4.3477    0.6507 C   0  0  0  0  0
    5.7062    4.8982    0.8390 C   0  0  0  0  0
    3.7613    3.7978    1.8494 C   0  0  0  0  0
    2.6713    4.1043    2.2907 O   0  0  0  0  0
    4.5766    2.9535    2.5046 O   0  0  0  0  0
    2.2861    3.6460   -1.0004 S   0  0  0  0  0
    2.3366    3.2689   -2.3981 O   0  0  0  0  0
    1.9457    2.6617   -0.0010 O   0  0  0  0  0
    1.1970    4.9279   -0.9394 N   0  0  0  0  0
    0.6873    5.3516    0.3662 C   0  0  0  0  0
   -0.2297    6.5623    0.2184 C   0  0  0  0  0
    0.5232    7.8219   -0.2281 C   0  0  0  0  0
   -0.3863    9.0491   -0.3758 C   0  0  0  0  0
   -0.8908    9.5527    0.9012 N   0  0  0  0  0
   -0.1024   10.4776    1.5893 C   0  0  0  0  0
    0.9980   10.8613    1.2009 O   0  0  0  0  0
   -0.6481   11.0119    2.8597 C   0  0  0  0  0
    0.0620   11.9970    3.5588 C   0  0  0  0  0
   -0.4338   12.4922    4.7624 C   0  0  0  0  0
   -1.6315   11.9964    5.2777 C   0  0  0  0  0
   -2.3532   11.0081    4.5904 C   0  0  0  0  0
   -1.8603   10.5198    3.3561 C   0  0  0  0  0
   -2.5992    9.5569    2.6619 C   0  0  0  0  0
   -3.7954    9.0522    3.1893 C   0  0  0  0  0
   -4.2689    9.5187    4.4121 C   0  0  0  0  0
   -3.5554   10.4964    5.1048 C   0  0  0  0  0
   -2.1244    9.0761    1.3462 C   0  0  0  0  0
   -2.8229    8.2880    0.7128 O   0  0  0  0  0
    7.3844    5.9079   -0.0622 H   0  0  0  0  0
    6.3457    5.9917   -2.3153 H   0  0  0  0  0
    4.1043    5.0319   -2.6815 H   0  0  0  0  0
    6.1737    4.8710    1.8220 H   0  0  0  0  0
    4.0474    2.6724    3.2811 H   0  0  0  0  0
    0.5349    4.8812   -1.7141 H   0  0  0  0  0
    1.5144    5.6340    1.0168 H   0  0  0  0  0
    0.1207    4.5316    0.8193 H   0  0  0  0  0
   -0.6876    6.7409    1.1972 H   0  0  0  0  0
   -1.0378    6.3398   -0.4885 H   0  0  0  0  0
    0.9933    7.6317   -1.2006 H   0  0  0  0  0
    1.3317    8.0387    0.4804 H   0  0  0  0  0
   -1.2253    8.8131   -1.0404 H   0  0  0  0  0
    0.1847    9.8473   -0.8652 H   0  0  0  0  0
    1.0018   12.3813    3.1664 H   0  0  0  0  0
    0.1143   13.2612    5.3021 H   0  0  0  0  0
   -1.9997   12.3910    6.2233 H   0  0  0  0  0
   -4.3607    8.2961    2.6472 H   0  0  0  0  0
   -5.1964    9.1257    4.8220 H   0  0  0  0  0
   -3.9465   10.8559    6.0552 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  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 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 37  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 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 31  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 31  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
DBIBB

>  <PubChem CID>
73296092

>  <Formula>
C23H20N2O6S

>  <Molecular Weight>
452.481000

>  <IUPAC Name>
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <InChI Std. ID>
InChI=1S/C23H20N2O6S/c26-21-17-10-5-7-15-8-6-11-18(20(15)17)22(27)25(21)14-4-3-13-24-32(30,31)19-12-2-1-9-16(19)23(28)29/h1-2,5-12,24H,3-4,13-14H2,(H,28,29)

>  <InChI Key>
POLJNARIJSROOS-UHFFFAOYSA-N

