
 CHEMBL3104879

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.4628    0.1162    5.0712 C   0  0  0  0  0
    4.1078    0.2934    3.7287 C   0  0  0  0  0
    3.5280   -0.3508    2.6741 N   0  0  0  0  0
    4.1262   -0.2808    1.4523 C   0  0  0  0  0
    5.2325    0.4921    1.2560 C   0  0  0  0  0
    5.7979    1.1271    2.3356 C   0  0  0  0  0
    5.2676    1.0480    3.6057 C   0  0  0  0  0
    6.9820    1.8248    1.8541 C   0  0  0  0  0
    7.6802    2.5277    2.5615 O   0  0  0  0  0
    7.0943    1.5502    0.5156 N   0  0  0  0  0
    6.0166    0.8240    0.0759 C   0  0  0  0  0
    5.6892    0.5358   -1.0585 O   0  0  0  0  0
    8.0973    2.2037   -0.3265 C   0  0  0  0  0
    8.5417    1.3535   -1.5162 C   0  0  0  0  0
    7.6079    3.5747   -0.7941 C   0  0  0  0  0
    3.6247   -1.0168    0.3931 O   0  0  0  0  0
    2.8603   -2.1178    0.7004 C   0  0  0  0  0
    3.2252   -3.0820    1.6445 C   0  0  0  0  0
    2.3669   -4.1342    1.9505 C   0  0  0  0  0
    1.1493   -4.2499    1.2784 C   0  0  0  0  0
    0.8257   -3.3408    0.2698 C   0  0  0  0  0
    1.6794   -2.2765   -0.0247 C   0  0  0  0  0
   -0.4193   -3.4493   -0.4074 N   0  0  0  0  0
   -1.8034   -2.8303    0.3462 S   0  0  0  0  0
   -2.8433   -2.8182   -0.6625 O   0  0  0  0  0
   -1.9901   -3.4938    1.6167 O   0  0  0  0  0
   -1.3561   -1.1353    0.6658 C   0  0  0  0  0
   -1.4857   -0.1860   -0.3545 C   0  0  0  0  0
   -1.0911    1.1324   -0.1178 C   0  0  0  0  0
   -0.5829    1.4923    1.1320 C   0  0  0  0  0
   -0.4763    0.5489    2.1547 C   0  0  0  0  0
   -0.8718   -0.7704    1.9269 C   0  0  0  0  0
   -0.0808    3.1136    1.4132 Cl  0  0  0  0  0
    4.4110   -3.0187    2.2690 F   0  0  0  0  0
    2.5285   -0.4475    4.9816 H   0  0  0  0  0
    3.2331    1.0890    5.5160 H   0  0  0  0  0
    4.1322   -0.4368    5.7377 H   0  0  0  0  0
    5.7338    1.5448    4.4483 H   0  0  0  0  0
    8.9787    2.3684    0.3069 H   0  0  0  0  0
    7.7542    1.2615   -2.2710 H   0  0  0  0  0
    8.8232    0.3454   -1.1947 H   0  0  0  0  0
    9.4092    1.8072   -2.0075 H   0  0  0  0  0
    6.7048    3.4895   -1.4075 H   0  0  0  0  0
    8.3779    4.0824   -1.3846 H   0  0  0  0  0
    7.3671    4.2150    0.0618 H   0  0  0  0  0
    2.6506   -4.8531    2.7128 H   0  0  0  0  0
    0.4681   -5.0598    1.5299 H   0  0  0  0  0
    1.4219   -1.5471   -0.7868 H   0  0  0  0  0
   -0.4271   -3.2750   -1.4114 H   0  0  0  0  0
   -1.8815   -0.4638   -1.3291 H   0  0  0  0  0
   -1.1796    1.8734   -0.9087 H   0  0  0  0  0
   -0.0793    0.8318    3.1264 H   0  0  0  0  0
   -0.7778   -1.5061    2.7232 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  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 52  1  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3104879

>  <PubChem CID>
72946092

>  <Formula>
C23H19ClFN3O5S

>  <Molecular Weight>
503.929000

>  <IUPAC Name>
4-chloro-N-[4-fluoro-3-(6-methyl-1,3-dioxo-2-propan-2-ylpyrrolo[3,4-c]pyridin-4-yl)oxyphenyl]benzenesulfonamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC(=C2C(=C1)C(=O)N(C2=O)C(C)C)OC3=C(C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)F

>  <Isomeric SMILES>
CC1=NC(=C2C(=C1)C(=O)N(C2=O)C(C)C)OC3=C(C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)F

>  <InChI Std. ID>
InChI=1S/C23H19ClFN3O5S/c1-12(2)28-22(29)17-10-13(3)26-21(20(17)23(28)30)33-19-11-15(6-9-18(19)25)27-34(31,32)16-7-4-14(24)5-8-16/h4-12,27H,1-3H3

>  <InChI Key>
ZMXPRLZLGHHSKI-UHFFFAOYSA-N

