
 325850-81-5

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.8497    2.0214   -5.7985 C   0  0  0  0  0
    0.7700    1.8778   -4.9364 C   0  0  0  0  0
    0.9035    2.2250   -3.5911 C   0  0  0  0  0
    2.1155    2.7292   -3.0851 C   0  0  0  0  0
    3.2073    2.8829   -3.9610 C   0  0  0  0  0
    3.0600    2.5190   -5.3150 C   0  0  0  0  0
    4.5282    3.4046   -3.5104 C   0  0  0  0  0
    4.9989    3.4162   -2.3895 O   0  0  0  0  0
    5.2308    3.9355   -4.5332 O   0  0  0  0  0
    2.1233    3.1242   -1.3362 S   0  0  0  0  0
    1.6189    4.8727   -1.4426 C   0  0  0  0  0
    1.5552    5.4924   -0.0470 C   0  0  0  0  0
    0.9911    6.9204   -0.0594 C   0  0  0  0  0
    1.8666    7.8761   -0.7353 N   0  0  0  0  0
    2.8792    8.4703    0.0200 C   0  0  0  0  0
    3.0588    8.2504    1.2151 O   0  0  0  0  0
    3.7769    9.4147   -0.6843 C   0  0  0  0  0
    4.7983   10.0581    0.0270 C   0  0  0  0  0
    5.6608   10.9317   -0.6296 C   0  0  0  0  0
    5.5108   11.1591   -1.9976 C   0  0  0  0  0
    4.4918   10.5226   -2.7235 C   0  0  0  0  0
    3.6067    9.6437   -2.0542 C   0  0  0  0  0
    2.5850    9.0234   -2.7801 C   0  0  0  0  0
    2.4413    9.2505   -4.1553 C   0  0  0  0  0
    3.3191   10.1056   -4.8147 C   0  0  0  0  0
    4.3365   10.7400   -4.1020 C   0  0  0  0  0
    1.6469    8.1103   -2.0926 C   0  0  0  0  0
    0.7399    7.5886   -2.7366 O   0  0  0  0  0
    1.7537    1.7447   -6.8456 H   0  0  0  0  0
   -0.1771    1.4921   -5.3060 H   0  0  0  0  0
    0.0447    2.0989   -2.9338 H   0  0  0  0  0
    3.8950    2.6143   -6.0065 H   0  0  0  0  0
    6.0574    4.2393   -4.1020 H   0  0  0  0  0
    0.6380    4.9258   -1.9262 H   0  0  0  0  0
    2.3465    5.4022   -2.0648 H   0  0  0  0  0
    2.5534    5.4934    0.4083 H   0  0  0  0  0
    0.9054    4.8850    0.5961 H   0  0  0  0  0
    0.8457    7.2482    0.9770 H   0  0  0  0  0
    0.0005    6.9255   -0.5288 H   0  0  0  0  0
    4.9248    9.8777    1.0933 H   0  0  0  0  0
    6.4531   11.4316   -0.0773 H   0  0  0  0  0
    6.1988   11.8407   -2.4947 H   0  0  0  0  0
    1.6471    8.7595   -4.7148 H   0  0  0  0  0
    3.2105   10.2788   -5.8829 H   0  0  0  0  0
    5.0117   11.4076   -4.6345 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  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 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 27  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 24 25  1  0  0  0
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 27 28  2  0  0  0
M  END

>  <Chemical Name>
325850-81-5

>  <PubChem CID>
3114900

>  <Formula>
C22H17NO4S

>  <Molecular Weight>
391.441000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)

>  <InChI Key>
GMVZUCHUOYUMLL-UHFFFAOYSA-N

