
 CHEMBL2407545

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.7770   -0.6690    0.2938 C   0  0  0  0  0
    2.2683   -0.5264    0.2409 C   0  0  0  0  0
    2.8656    0.6508   -0.2045 C   0  0  0  0  0
    4.2613    0.7456   -0.3218 C   0  0  0  0  0
    5.1095   -0.3326   -0.0090 C   0  0  0  0  0
    4.4872   -1.4936    0.4729 C   0  0  0  0  0
    3.0920   -1.5977    0.5815 C   0  0  0  0  0
    6.5468   -0.2439   -0.2041 N   0  0  0  0  0
    7.1096    1.0874   -0.5863 C   0  0  0  0  0
    8.6277    1.2813   -0.3811 C   0  0  0  0  0
    9.3371    0.0614   -0.7932 C   0  0  0  0  0
    8.7087   -1.1563   -0.7173 C   0  0  0  0  0
    7.3423   -1.4132   -0.3584 C   0  0  0  0  0
    6.9680   -2.5749   -0.2477 O   0  0  0  0  0
    9.6387   -2.0845   -1.0718 N   0  0  0  0  0
   10.8282   -1.5388   -1.3998 N   0  0  0  0  0
   10.6078   -0.2266   -1.3157 C   0  0  0  0  0
   11.6236    0.6456   -1.6868 N   0  0  0  0  0
   11.3901    1.4690   -3.1599 S   0  0  0  0  0
   12.2280    0.7917   -4.1284 O   0  0  0  0  0
    9.9792    1.7026   -3.3765 O   0  0  0  0  0
   12.1206    3.0809   -2.8976 C   0  0  0  0  0
   12.3013    3.9605   -3.9936 C   0  0  0  0  0
   12.9269    5.1956   -3.7382 C   0  0  0  0  0
   13.3168    5.5557   -2.4435 C   0  0  0  0  0
   13.1066    4.6876   -1.3766 C   0  0  0  0  0
   12.5122    3.4486   -1.6007 C   0  0  0  0  0
   13.2642    6.3359   -4.9960 Cl  0  0  0  0  0
   11.9066    3.5788   -5.3991 C   0  0  0  0  0
    0.2821    0.3075    0.2752 H   0  0  0  0  0
    0.4702   -1.1758    1.2145 H   0  0  0  0  0
    0.4274   -1.2492   -0.5664 H   0  0  0  0  0
    2.2525    1.5046   -0.4853 H   0  0  0  0  0
    4.6425    1.6841   -0.7104 H   0  0  0  0  0
    5.0563   -2.3628    0.7862 H   0  0  0  0  0
    2.6599   -2.5345    0.9281 H   0  0  0  0  0
    6.6191    1.8680    0.0064 H   0  0  0  0  0
    6.8690    1.2373   -1.6464 H   0  0  0  0  0
    8.8258    1.4534    0.6847 H   0  0  0  0  0
    8.9702    2.1691   -0.9205 H   0  0  0  0  0
    9.5189   -3.0925   -1.1199 H   0  0  0  0  0
   12.4577    0.0706   -1.8347 H   0  0  0  0  0
   13.7922    6.5177   -2.2633 H   0  0  0  0  0
   13.4147    4.9746   -0.3739 H   0  0  0  0  0
   12.3654    2.7863   -0.7515 H   0  0  0  0  0
   11.0312    2.9257   -5.4239 H   0  0  0  0  0
   12.7412    3.0761   -5.8976 H   0  0  0  0  0
   11.6152    4.4506   -5.9925 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2407545

>  <PubChem CID>
71813838

>  <Formula>
C20H19ClN4O3S

>  <Molecular Weight>
430.907000

>  <IUPAC Name>
3-chloro-2-methyl-N-[6-(4-methylphenyl)-7-oxo-4,5-dihydro-1H-pyrazolo[3,4-c]pyridin-3-yl]benzenesulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2CCC3=C(C2=O)NN=C3NS(=O)(=O)C4=C(C(=CC=C4)Cl)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2CCC3=C(C2=O)NN=C3NS(=O)(=O)C4=C(C(=CC=C4)Cl)C

>  <InChI Std. ID>
InChI=1S/C20H19ClN4O3S/c1-12-6-8-14(9-7-12)25-11-10-15-18(20(25)26)22-23-19(15)24-29(27,28)17-5-3-4-16(21)13(17)2/h3-9H,10-11H2,1-2H3,(H2,22,23,24)

>  <InChI Key>
AGWOFOKQPOYZQT-UHFFFAOYSA-N

