
 CHEMBL3104889

 51 55  0  0  0  0  0  0  0  0999 V2000
    9.6459   -3.8481   -0.6479 C   0  0  0  0  0
    8.7581   -2.8563    0.0425 C   0  0  0  0  0
    7.4122   -3.0483   -0.0717 N   0  0  0  0  0
    6.5599   -2.2079    0.5765 C   0  0  0  0  0
    7.0411   -1.1525    1.2984 C   0  0  0  0  0
    8.4050   -0.9810    1.3975 C   0  0  0  0  0
    9.3088   -1.8243    0.7877 C   0  0  0  0  0
    8.6503    0.1857    2.2377 C   0  0  0  0  0
    9.7630    0.5542    2.5583 O   0  0  0  0  0
    7.4170    0.6937    2.5612 N   0  0  0  0  0
    6.4008   -0.0946    2.0700 C   0  0  0  0  0
    5.2006    0.0100    2.2361 O   0  0  0  0  0
    7.2168    1.8292    3.4061 C   0  0  0  0  0
    7.9270    3.1372    3.1567 C   0  0  0  0  0
    6.4496    3.0373    2.9309 C   0  0  0  0  0
    5.1934   -2.3953    0.4716 O   0  0  0  0  0
    4.7137   -3.6532    0.1729 C   0  0  0  0  0
    5.2463   -4.8332    0.7021 C   0  0  0  0  0
    4.6790   -6.0673    0.3793 C   0  0  0  0  0
    3.5490   -6.1245   -0.4360 C   0  0  0  0  0
    2.9826   -4.9459   -0.9183 C   0  0  0  0  0
    3.5675   -3.7109   -0.6265 C   0  0  0  0  0
    1.8070   -5.0070   -1.7191 N   0  0  0  0  0
    1.9728   -5.1853   -3.3904 S   0  0  0  0  0
    0.7178   -4.7365   -3.9585 O   0  0  0  0  0
    3.2306   -4.6226   -3.8277 O   0  0  0  0  0
    2.0386   -6.9512   -3.6018 C   0  0  0  0  0
    0.8518   -7.6743   -3.7697 C   0  0  0  0  0
    0.9092   -9.0525   -3.9928 C   0  0  0  0  0
    2.1466   -9.6950   -4.0538 C   0  0  0  0  0
    3.3303   -8.9714   -3.9012 C   0  0  0  0  0
    3.2797   -7.5923   -3.6841 C   0  0  0  0  0
    2.2139  -11.3920   -4.3294 Cl  0  0  0  0  0
    9.0613   -4.4978   -1.3072 H   0  0  0  0  0
   10.1507   -4.4754    0.0932 H   0  0  0  0  0
   10.3956   -3.3333   -1.2563 H   0  0  0  0  0
   10.3782   -1.6806    0.8880 H   0  0  0  0  0
    7.0791    1.5462    4.4472 H   0  0  0  0  0
    8.5720    3.2212    2.2893 H   0  0  0  0  0
    8.2787    3.6919    4.0191 H   0  0  0  0  0
    5.7904    3.5264    3.6387 H   0  0  0  0  0
    6.0874    3.0510    1.9094 H   0  0  0  0  0
    6.1102   -4.8087    1.3603 H   0  0  0  0  0
    5.1135   -6.9817    0.7750 H   0  0  0  0  0
    3.1008   -7.0883   -0.6589 H   0  0  0  0  0
    3.1408   -2.7914   -1.0164 H   0  0  0  0  0
    1.0717   -4.3323   -1.5068 H   0  0  0  0  0
   -0.1144   -7.1745   -3.7395 H   0  0  0  0  0
   -0.0105   -9.6168   -4.1276 H   0  0  0  0  0
    4.2929   -9.4734   -3.9606 H   0  0  0  0  0
    4.2044   -7.0271   -3.5829 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  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 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 15 42  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 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  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 48  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 50  1  0  0  0
 32 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3104889

>  <PubChem CID>
72945518

>  <Formula>
C23H18ClN3O5S

>  <Molecular Weight>
483.923000

>  <IUPAC Name>
4-chloro-N-[3-(2-cyclopropyl-6-methyl-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl)oxyphenyl]benzenesulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=C2C(=C1)C(=O)N(C2=O)C3CC3)OC4=CC=CC(=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CC1=NC(=C2C(=C1)C(=O)N(C2=O)C3CC3)OC4=CC=CC(=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C23H18ClN3O5S/c1-13-11-19-20(23(29)27(22(19)28)16-7-8-16)21(25-13)32-17-4-2-3-15(12-17)26-33(30,31)18-9-5-14(24)6-10-18/h2-6,9-12,16,26H,7-8H2,1H3

>  <InChI Key>
BCLHNZKRVLWHLN-UHFFFAOYSA-N

