
 CHEMBL96847

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.1863   -1.8013    4.3637 C   0  0  0  0  0
    6.3753   -0.8899    4.6379 C   0  0  0  0  0
    7.3762   -0.8401    3.4851 C   0  0  0  0  0
    6.7715   -0.2235    2.2373 C   0  0  0  0  0
    6.7516    1.0697    2.1307 N   0  0  0  0  0
    6.1688    1.6159    0.9940 N   0  0  0  0  0
    5.5757    0.8530   -0.0092 C   0  0  0  0  0
    5.0356    1.3321   -1.0027 O   0  0  0  0  0
    5.6241   -0.6235    0.1589 C   0  0  0  0  0
    6.2327   -1.1491    1.2246 C   0  0  0  0  0
    4.9803   -1.4516   -0.9072 C   0  0  0  0  0
    6.2075    3.0938    0.8253 C   0  0  0  0  0
    5.3811    3.8496    1.8785 C   0  0  0  0  0
    4.1303    3.3346    2.2812 C   0  0  0  0  0
    3.3321    4.0944    3.1137 C   0  0  0  0  0
    3.7197    5.3334    3.5584 C   0  0  0  0  0
    4.9305    5.8776    3.2035 C   0  0  0  0  0
    5.7594    5.1329    2.3544 C   0  0  0  0  0
    2.7765    5.9288    4.3347 O   0  0  0  0  0
    1.7247    4.9429    4.2824 C   0  0  0  0  0
    2.0933    3.7498    3.5583 O   0  0  0  0  0
    7.6707    3.5814    0.6655 C   0  0  0  0  0
    7.9451    4.6794    0.1935 O   0  0  0  0  0
    8.6555    2.7389    1.2058 N   0  0  0  0  0
   10.2910    2.9399    1.1993 S   0  0  0  0  0
   10.8271    1.6299    1.5168 O   0  0  0  0  0
   10.7169    3.6479    0.0155 O   0  0  0  0  0
   10.5666    3.9855    2.6085 C   0  0  0  0  0
   10.0768    5.2904    2.6145 C   0  0  0  0  0
   10.2467    6.0923    3.7478 C   0  0  0  0  0
   10.9237    5.6125    4.8805 C   0  0  0  0  0
   11.4369    4.3028    4.8368 C   0  0  0  0  0
   11.2656    3.4937    3.7107 C   0  0  0  0  0
   11.1064    6.4353    6.1519 C   0  0  0  0  0
   12.5903    6.6969    6.4400 C   0  0  0  0  0
   10.3494    7.7692    6.1810 C   0  0  0  0  0
    4.5701   -1.8979    5.2628 H   0  0  0  0  0
    5.5143   -2.8020    4.0663 H   0  0  0  0  0
    4.5486   -1.3957    3.5715 H   0  0  0  0  0
    6.8933   -1.2532    5.5329 H   0  0  0  0  0
    6.0085    0.1181    4.8637 H   0  0  0  0  0
    7.7531   -1.8447    3.2609 H   0  0  0  0  0
    8.2418   -0.2341    3.7792 H   0  0  0  0  0
    6.3103   -2.2159    1.3915 H   0  0  0  0  0
    5.1181   -2.5232   -0.7282 H   0  0  0  0  0
    5.4078   -1.2224   -1.8885 H   0  0  0  0  0
    3.9027   -1.2575   -0.9401 H   0  0  0  0  0
    5.7393    3.3472   -0.1351 H   0  0  0  0  0
    3.7669    2.3748    1.9285 H   0  0  0  0  0
    5.2208    6.8655    3.5450 H   0  0  0  0  0
    6.6928    5.6003    2.0478 H   0  0  0  0  0
    1.4537    4.6645    5.3065 H   0  0  0  0  0
    0.8495    5.3901    3.7962 H   0  0  0  0  0
    8.3271    1.8654    1.6241 H   0  0  0  0  0
    9.5639    5.6977    1.7464 H   0  0  0  0  0
    9.8354    7.0987    3.7201 H   0  0  0  0  0
   11.9753    3.8966    5.6920 H   0  0  0  0  0
   11.6791    2.4872    3.7087 H   0  0  0  0  0
   10.7014    5.8322    6.9763 H   0  0  0  0  0
   13.0658    7.2399    5.6158 H   0  0  0  0  0
   13.1441    5.7642    6.5888 H   0  0  0  0  0
   12.7101    7.2914    7.3530 H   0  0  0  0  0
   10.7176    8.4595    5.4136 H   0  0  0  0  0
   10.4724    8.2616    7.1523 H   0  0  0  0  0
    9.2757    7.6206    6.0235 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 22  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
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 19 20  1  0  0  0
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 20 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96847

>  <PubChem CID>
44327237

>  <Formula>
C26H29N3O6S

>  <Molecular Weight>
511.593000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-yl)-2-(5-methyl-6-oxo-3-propylpyridazin-1-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=NN(C(=O)C(=C1)C)C(C2=CC3=C(C=C2)OCO3)C(=O)NS(=O)(=O)C4=CC=C(C=C4)C(C)C

>  <Isomeric SMILES>
CCCC1=NN(C(=O)C(=C1)C)C(C2=CC3=C(C=C2)OCO3)C(=O)NS(=O)(=O)C4=CC=C(C=C4)C(C)C

>  <InChI Std. ID>
InChI=1S/C26H29N3O6S/c1-5-6-20-13-17(4)26(31)29(27-20)24(19-9-12-22-23(14-19)35-15-34-22)25(30)28-36(32,33)21-10-7-18(8-11-21)16(2)3/h7-14,16,24H,5-6,15H2,1-4H3,(H,28,30)

>  <InChI Key>
ABGOGTPZZDQRQT-UHFFFAOYSA-N

