
 CHEMBL96644

 60 64  0  0  0  0  0  0  0  0999 V2000
    7.9959    8.1545    3.9609 C   0  0  0  0  0
    7.0525    9.0890    3.1943 C   0  0  0  0  0
    7.6464   10.5004    3.1426 C   0  0  0  0  0
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    7.5728    7.8220    1.0365 C   0  0  0  0  0
    5.7249    7.5032   -2.5531 S   0  0  0  0  0
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    4.4800    8.1567   -2.9082 O   0  0  0  0  0
    6.8879    8.3259   -3.4000 N   0  0  0  0  0
    8.2507    7.9737   -3.5068 C   0  0  0  0  0
    8.7355    7.0501   -2.8641 O   0  0  0  0  0
    9.0990    8.7694   -4.5197 C   0  0  0  0  0
    9.6811    7.9354   -5.6630 C   0  0  0  0  0
    9.3847    6.5695   -5.8373 C   0  0  0  0  0
    9.9971    5.8901   -6.8704 C   0  0  0  0  0
   10.8740    6.5057   -7.7283 C   0  0  0  0  0
   11.1951    7.8371   -7.5992 C   0  0  0  0  0
   10.5963    8.5525   -6.5562 C   0  0  0  0  0
   11.3586    5.6556   -8.6725 O   0  0  0  0  0
   10.6587    4.4414   -8.3267 C   0  0  0  0  0
    9.8250    4.5720   -7.1591 O   0  0  0  0  0
    8.3859    9.9740   -4.9951 N   0  0  0  0  0
    8.7653   11.2162   -4.4827 C   0  0  0  0  0
    9.6325   11.3816   -3.6299 O   0  0  0  0  0
    8.0555   12.4053   -5.0119 C   0  0  0  0  0
    7.1040   12.2375   -5.9229 C   0  0  0  0  0
    6.2120   13.1762   -6.6516 C   0  0  0  0  0
    5.8444   12.3796   -7.9071 C   0  0  0  0  0
    5.8260   10.8990   -7.5037 C   0  0  0  0  0
    6.8422   10.8760   -6.4058 C   0  0  0  0  0
    7.3951    9.7988   -5.9574 N   0  0  0  0  0
    7.6097    7.1298    3.9769 H   0  0  0  0  0
    8.1069    8.4873    4.9987 H   0  0  0  0  0
    8.9999    8.1335    3.5211 H   0  0  0  0  0
    6.1188    9.1295    3.7723 H   0  0  0  0  0
    8.5685   10.5249    2.5508 H   0  0  0  0  0
    7.8812   10.8613    4.1498 H   0  0  0  0  0
    6.9442   11.2100    2.6909 H   0  0  0  0  0
    4.7832    9.6213    1.7760 H   0  0  0  0  0
    4.2270    9.0015   -0.5410 H   0  0  0  0  0
    7.9144    6.7732   -0.7922 H   0  0  0  0  0
    8.5253    7.4838    1.4366 H   0  0  0  0  0
    6.5259    9.0214   -4.0539 H   0  0  0  0  0
    9.9659    9.0908   -3.9245 H   0  0  0  0  0
    8.7083    6.0221   -5.1874 H   0  0  0  0  0
   11.8923    8.3123   -8.2797 H   0  0  0  0  0
   10.8480    9.6052   -6.4340 H   0  0  0  0  0
   10.0269    4.1487   -9.1735 H   0  0  0  0  0
   11.3954    3.6486   -8.1477 H   0  0  0  0  0
    8.3406   13.3708   -4.6153 H   0  0  0  0  0
    6.6978   14.1229   -6.9020 H   0  0  0  0  0
    5.3149   13.3788   -6.0553 H   0  0  0  0  0
    6.6089   12.5401   -8.6795 H   0  0  0  0  0
    4.8850   12.6985   -8.3278 H   0  0  0  0  0
    6.1143   10.2488   -8.3324 H   0  0  0  0  0
    4.8528   10.5958   -7.1064 H   0  0  0  0  0
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  4  9  1  0  0  0
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  6  7  2  0  0  0
  6 44  1  0  0  0
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  7 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL96644

>  <PubChem CID>
44327726

>  <Formula>
C25H25N3O6S

>  <Molecular Weight>
495.550000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-yl)-2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)S(=O)(=O)NC(=O)C(C2=CC3=C(C=C2)OCO3)N4C(=O)C=C5CCCC5=N4

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)S(=O)(=O)NC(=O)C(C2=CC3=C(C=C2)OCO3)N4C(=O)C=C5CCCC5=N4

>  <InChI Std. ID>
InChI=1S/C25H25N3O6S/c1-15(2)16-6-9-19(10-7-16)35(31,32)27-25(30)24(18-8-11-21-22(12-18)34-14-33-21)28-23(29)13-17-4-3-5-20(17)26-28/h6-13,15,24H,3-5,14H2,1-2H3,(H,27,30)

>  <InChI Key>
BWKIMMGYUTXUFD-UHFFFAOYSA-N

