
 CHEMBL2071529

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.7721   -0.3897    5.7264 C   0  0  0  0  0
    3.6004    0.7699    5.7744 O   0  0  0  0  0
    4.8695    0.5498    5.2751 C   0  0  0  0  0
    5.1660   -0.6280    4.7037 N   0  0  0  0  0
    6.4305   -0.7820    4.2981 C   0  0  0  0  0
    7.4148    0.1182    4.4375 N   0  0  0  0  0
    7.0349    1.2717    4.9948 C   0  0  0  0  0
    5.7699    1.5711    5.4255 C   0  0  0  0  0
    8.0980    2.1939    5.1235 N   0  0  0  0  0
    8.1678    3.3562    3.8889 S   0  0  0  0  0
    7.2122    3.0559    2.8445 O   0  0  0  0  0
    8.2104    4.6567    4.5213 O   0  0  0  0  0
    9.7997    3.0386    3.2428 C   0  0  0  0  0
   10.9027    3.7377    3.7448 C   0  0  0  0  0
   12.1769    3.5059    3.2084 C   0  0  0  0  0
   12.3465    2.6008    2.1534 C   0  0  0  0  0
   11.2332    1.8833    1.6944 C   0  0  0  0  0
    9.9600    2.1046    2.2238 C   0  0  0  0  0
   13.6399    2.4516    1.5909 N   0  0  0  0  0
   13.8852    1.9459    0.3219 C   0  0  0  0  0
   12.9978    1.6842   -0.4802 O   0  0  0  0  0
   15.2352    1.7731    0.0749 N   0  0  0  0  0
   15.8073    1.2223   -1.1009 C   0  0  0  0  0
   15.0590    0.7592   -2.1887 C   0  0  0  0  0
   15.6908    0.2038   -3.3023 C   0  0  0  0  0
   17.0763    0.1065   -3.3542 C   0  0  0  0  0
   17.8350    0.5713   -2.2821 C   0  0  0  0  0
   17.2040    1.1249   -1.1612 C   0  0  0  0  0
   14.7452   -0.3747   -4.6206 Cl  0  0  0  0  0
    6.6854   -1.9812    3.6714 O   0  0  0  0  0
    8.0665   -2.3100    3.6530 C   0  0  0  0  0
    1.8146   -0.1365    6.1917 H   0  0  0  0  0
    3.2091   -1.2160    6.2992 H   0  0  0  0  0
    2.5732   -0.6905    4.6923 H   0  0  0  0  0
    5.5086    2.5129    5.8837 H   0  0  0  0  0
    8.9691    1.6666    5.1599 H   0  0  0  0  0
   10.7778    4.4738    4.5369 H   0  0  0  0  0
   13.0180    4.0719    3.6005 H   0  0  0  0  0
   11.3246    1.1381    0.9082 H   0  0  0  0  0
    9.1109    1.5543    1.8233 H   0  0  0  0  0
   14.3850    2.9745    2.0217 H   0  0  0  0  0
   15.8723    2.0147    0.8164 H   0  0  0  0  0
   13.9759    0.8056   -2.2028 H   0  0  0  0  0
   17.5638   -0.3288   -4.2222 H   0  0  0  0  0
   18.9191    0.4993   -2.3191 H   0  0  0  0  0
   17.8246    1.4763   -0.3410 H   0  0  0  0  0
    8.6449   -1.5993    3.0527 H   0  0  0  0  0
    8.1681   -3.2952    3.1877 H   0  0  0  0  0
    8.4653   -2.3789    4.6712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 30 31  1  0  0  0
 31 47  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2071529

>  <PubChem CID>
1226686

>  <Formula>
C19H18ClN5O5S

>  <Molecular Weight>
463.893000

>  <IUPAC Name>
1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)OC

>  <Isomeric SMILES>
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)OC

>  <InChI Std. ID>
InChI=1S/C19H18ClN5O5S/c1-29-17-11-16(23-19(24-17)30-2)25-31(27,28)15-8-6-13(7-9-15)21-18(26)22-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H2,21,22,26)(H,23,24,25)

>  <InChI Key>
BKBZRXSPMLJDFI-UHFFFAOYSA-N

