
 CHEMBL94918

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.2826    0.1267    4.5876 C   0  0  0  0  0
    1.8666    0.2179    3.2139 C   0  0  0  0  0
    1.3793    1.0056    2.2512 C   0  0  0  0  0
    2.0619    0.9890    0.9441 C   0  0  0  0  0
    3.1695    0.3591    0.7074 N   0  0  0  0  0
    3.7225   -0.3831    1.7379 N   0  0  0  0  0
    3.0560   -0.6295    2.9344 C   0  0  0  0  0
    3.3765   -1.5045    3.7328 O   0  0  0  0  0
    4.9805   -1.1027    1.4268 C   0  0  0  0  0
    6.1133   -0.8078    2.4065 C   0  0  0  0  0
    6.3351   -1.6001    3.5483 C   0  0  0  0  0
    7.3679   -1.2622    4.3968 C   0  0  0  0  0
    8.1846   -0.1863    4.1522 C   0  0  0  0  0
    8.0097    0.6169    3.0476 C   0  0  0  0  0
    6.9593    0.3072    2.1751 C   0  0  0  0  0
    9.1381   -0.0312    5.1092 O   0  0  0  0  0
    8.8109   -1.1225    5.9958 C   0  0  0  0  0
    7.6992   -1.9185    5.5407 O   0  0  0  0  0
    4.7202   -2.5945    1.1254 C   0  0  0  0  0
    5.5943   -3.4520    1.1584 O   0  0  0  0  0
    3.4200   -2.8801    0.6673 N   0  0  0  0  0
    2.8489   -4.3559    0.2027 S   0  0  0  0  0
    1.4875   -4.1098   -0.2327 O   0  0  0  0  0
    3.7958   -4.9974   -0.6800 O   0  0  0  0  0
    2.7644   -5.2581    1.7276 C   0  0  0  0  0
    3.8560   -6.0185    2.1474 C   0  0  0  0  0
    3.7519   -6.8003    3.3018 C   0  0  0  0  0
    2.5516   -6.8542    4.0287 C   0  0  0  0  0
    1.4728   -6.0610    3.6020 C   0  0  0  0  0
    1.5726   -5.2712    2.4548 C   0  0  0  0  0
    2.3782   -7.7341    5.2570 C   0  0  0  0  0
    3.0881   -9.0881    5.1516 C   0  0  0  0  0
    2.8148   -6.9947    6.5221 C   0  0  0  0  0
    1.4289    1.7732   -0.1776 C   0  0  0  0  0
    0.9837   -0.9019    4.8148 H   0  0  0  0  0
    0.3959    0.7602    4.6954 H   0  0  0  0  0
    2.0153    0.4499    5.3346 H   0  0  0  0  0
    0.5172    1.6443    2.3915 H   0  0  0  0  0
    5.3130   -0.7133    0.4517 H   0  0  0  0  0
    5.7160   -2.4616    3.7823 H   0  0  0  0  0
    8.6643    1.4614    2.8642 H   0  0  0  0  0
    6.8041    0.9387    1.3012 H   0  0  0  0  0
    9.6887   -1.7710    6.0955 H   0  0  0  0  0
    8.5651   -0.7100    6.9814 H   0  0  0  0  0
    2.7548   -2.1177    0.5620 H   0  0  0  0  0
    4.7863   -6.0132    1.5817 H   0  0  0  0  0
    4.6199   -7.3766    3.6130 H   0  0  0  0  0
    0.5356   -6.0687    4.1553 H   0  0  0  0  0
    0.7138   -4.6892    2.1299 H   0  0  0  0  0
    1.3075   -7.9613    5.3551 H   0  0  0  0  0
    4.1782   -8.9842    5.1603 H   0  0  0  0  0
    2.8038   -9.6106    4.2315 H   0  0  0  0  0
    2.8158   -9.7293    5.9972 H   0  0  0  0  0
    3.8761   -6.7261    6.4861 H   0  0  0  0  0
    2.6526   -7.6171    7.4090 H   0  0  0  0  0
    2.2408   -6.0709    6.6558 H   0  0  0  0  0
    1.4620    1.1851   -1.0996 H   0  0  0  0  0
    1.9839    2.7035   -0.3255 H   0  0  0  0  0
    0.3846    2.0100    0.0443 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  9 19  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 50  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
 33 54  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94918

>  <PubChem CID>
9848132

>  <Formula>
C24H25N3O6S

>  <Molecular Weight>
483.539000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NN(C1=O)C(C2=CC3=C(C=C2)OCO3)C(=O)NS(=O)(=O)C4=CC=C(C=C4)C(C)C)C

>  <Isomeric SMILES>
CC1=CC(=NN(C1=O)C(C2=CC3=C(C=C2)OCO3)C(=O)NS(=O)(=O)C4=CC=C(C=C4)C(C)C)C

>  <InChI Std. ID>
InChI=1S/C24H25N3O6S/c1-14(2)17-5-8-19(9-6-17)34(30,31)26-23(28)22(27-24(29)15(3)11-16(4)25-27)18-7-10-20-21(12-18)33-13-32-20/h5-12,14,22H,13H2,1-4H3,(H,26,28)

>  <InChI Key>
ACOIUSQYQHOULG-UHFFFAOYSA-N

