
 D0G8FF

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.5820    2.8537    5.5151 C   0  0  0  0  0
    2.2752    3.2781    5.2991 C   0  0  0  0  0
    1.7737    3.3636    3.9975 C   0  0  0  0  0
    2.5726    3.0370    2.8886 C   0  0  0  0  0
    3.8909    2.6019    3.1170 C   0  0  0  0  0
    4.3876    2.5163    4.4293 C   0  0  0  0  0
    4.8055    2.2229    2.0134 C   0  0  0  0  0
    5.9623    1.8670    2.2252 O   0  0  0  0  0
    1.8292    3.1178    1.2589 S   0  0  0  0  0
    1.4052    4.8953    1.1754 C   0  0  0  0  0
    0.8072    5.2122   -0.1955 C   0  0  0  0  0
    0.3468    6.6713   -0.3217 C   0  0  0  0  0
    1.4514    7.6255   -0.2610 N   0  0  0  0  0
    1.7180    8.2362    0.9644 C   0  0  0  0  0
    1.0791    8.0112    1.9897 O   0  0  0  0  0
    2.8593    9.1767    1.0146 C   0  0  0  0  0
    3.1625    9.8290    2.2166 C   0  0  0  0  0
    4.2519   10.6925    2.2837 C   0  0  0  0  0
    5.0414   10.9033    1.1534 C   0  0  0  0  0
    4.7479   10.2590   -0.0588 C   0  0  0  0  0
    3.6371    9.3847   -0.1300 C   0  0  0  0  0
    3.3477    8.7460   -1.3408 C   0  0  0  0  0
    4.1447    8.9611   -2.4733 C   0  0  0  0  0
    5.2406    9.8161   -2.4002 C   0  0  0  0  0
    5.5400   10.4611   -1.2006 C   0  0  0  0  0
    2.1931    7.8239   -1.4272 C   0  0  0  0  0
    1.9438    7.2706   -2.4948 O   0  0  0  0  0
    3.9731    2.7780    6.5270 H   0  0  0  0  0
    1.6395    3.5330    6.1433 H   0  0  0  0  0
    0.7397    3.6754    3.8635 H   0  0  0  0  0
    5.4076    2.1783    4.6080 H   0  0  0  0  0
    4.4235    2.2736    0.9849 H   0  0  0  0  0
    2.3202    5.4721    1.3413 H   0  0  0  0  0
    0.6864    5.1399    1.9630 H   0  0  0  0  0
   -0.0662    4.5715   -0.3726 H   0  0  0  0  0
    1.5373    4.9874   -0.9828 H   0  0  0  0  0
   -0.3919    6.8968    0.4562 H   0  0  0  0  0
   -0.1654    6.7953   -1.2837 H   0  0  0  0  0
    2.5538    9.6624    3.1033 H   0  0  0  0  0
    4.4899   11.1974    3.2169 H   0  0  0  0  0
    5.8934   11.5774    1.2269 H   0  0  0  0  0
    3.9158    8.4595   -3.4115 H   0  0  0  0  0
    5.8630    9.9790   -3.2771 H   0  0  0  0  0
    6.4024   11.1243   -1.1625 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
M  END

>  <Chemical Name>
D0G8FF

>  <PubChem CID>
73755227

>  <Formula>
C22H17NO3S

>  <Molecular Weight>
375.442000

>  <IUPAC Name>
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzaldehyde

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C(=C1)C=O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C=O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <InChI Std. ID>
InChI=1S/C22H17NO3S/c24-14-16-6-1-2-11-19(16)27-13-5-12-23-21(25)17-9-3-7-15-8-4-10-18(20(15)17)22(23)26/h1-4,6-11,14H,5,12-13H2

>  <InChI Key>
IYUOFUODBWFCBK-UHFFFAOYSA-N

