
 ONO 8130

 62 65  0  0  0  0  0  0  0  0999 V2000
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    7.2796   -4.2206   -1.1072 N   0  0  0  0  0
    7.3630   -2.7918   -0.6661 C   0  0  0  0  0
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    7.9339   -8.0061    3.1118 C   0  0  0  0  0
    7.3850   -7.0554    4.1865 C   0  0  0  0  0
    6.3795   -6.1340    3.4825 C   0  0  0  0  0
    6.9630   -6.0791    2.1065 C   0  0  0  0  0
    6.7239   -5.1426    1.1183 C   0  0  0  0  0
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    7.9678   -7.8553   -5.6672 C   0  0  0  0  0
    9.1076   -8.3183   -6.3262 C   0  0  0  0  0
   10.2480   -8.6504   -5.5853 C   0  0  0  0  0
   10.2585   -8.4883   -4.1948 C   0  0  0  0  0
    9.1454   -8.4746   -7.7988 C   0  0  0  0  0
   10.0007   -9.0610   -8.4331 O   0  0  0  0  0
    8.1256   -7.8457   -8.4120 O   0  0  0  0  0
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    9.6795   -0.3960    0.2751 H   0  0  0  0  0
    8.7959   -3.0878    1.7169 H   0  0  0  0  0
   10.3707   -2.5232    1.1497 H   0  0  0  0  0
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    7.0634   -7.6063   -6.2167 H   0  0  0  0  0
   11.1347   -9.0293   -6.0897 H   0  0  0  0  0
   11.1572   -8.7490   -3.6404 H   0  0  0  0  0
    8.3023   -7.9798   -9.3658 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 10  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
ONO 8130

>  <PubChem CID>
9827317

>  <Formula>
C25H28N2O5S2

>  <Molecular Weight>
500.628000

>  <IUPAC Name>
4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CSC(=N1)S(=O)(=O)N(CC(C)C)C2=C(C=C3CCCC3=C2)OCC4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
CC1=CSC(=N1)S(=O)(=O)N(CC(C)C)C2=C(C=C3CCCC3=C2)OCC4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H28N2O5S2/c1-16(2)13-27(34(30,31)25-26-17(3)15-33-25)22-11-20-5-4-6-21(20)12-23(22)32-14-18-7-9-19(10-8-18)24(28)29/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,28,29)

>  <InChI Key>
IOXMDBQCUCDLAF-UHFFFAOYSA-N

