
 CHEMBL253702

 57 60  0  0  0  0  0  0  0  0999 V2000
   11.4141   -1.6734   -0.1387 C   0  0  0  0  0
   10.0738   -1.7978   -0.7467 C   0  0  0  0  0
    9.6279   -1.9827   -2.0373 C   0  0  0  0  0
    8.2130   -2.0032   -1.9749 C   0  0  0  0  0
    7.8801   -1.8308   -0.6479 C   0  0  0  0  0
    9.0151   -1.7222    0.1054 O   0  0  0  0  0
    6.5862   -1.8310    0.1195 C   0  0  0  0  0
    5.6942   -0.6037   -0.1481 C   0  0  0  0  0
    4.3882   -0.7289   -0.9141 C   0  0  0  0  0
    4.3593   -0.5422    0.5754 C   0  0  0  0  0
    6.4421    0.7094   -0.2706 C   0  0  0  0  0
    5.8623   -3.0959   -0.1476 N   0  0  0  0  0
    6.4131   -4.1759    0.2801 C   0  0  0  0  0
    5.8228   -5.5854    0.0227 C   0  0  0  0  0
    6.6515   -6.5492    0.3050 N   0  0  0  0  0
    8.0435   -5.9414    0.8676 S   0  0  0  0  0
    9.0653   -6.0335   -0.1512 O   0  0  0  0  0
    8.2710   -6.3999    2.2131 O   0  0  0  0  0
    7.6270   -4.3300    0.9587 N   0  0  0  0  0
    4.5463   -5.7161   -0.4780 N   0  0  0  0  0
    3.8549   -6.9187   -0.7456 C   0  0  0  0  0
    4.1544   -8.1305   -0.1091 C   0  0  0  0  0
    3.4541   -9.3031   -0.4074 C   0  0  0  0  0
    2.4525   -9.2939   -1.3748 C   0  0  0  0  0
    2.1669   -8.1168   -2.0726 C   0  0  0  0  0
    2.8319   -6.9263   -1.7124 C   0  0  0  0  0
    2.5079   -5.7095   -2.2767 O   0  0  0  0  0
    1.1079   -8.0848   -3.1142 C   0  0  0  0  0
    0.4320   -7.0535   -3.1637 O   0  0  0  0  0
    0.9119   -9.1629   -3.9892 N   0  0  0  0  0
    1.9987  -10.0217   -4.4495 C   0  0  0  0  0
   -0.2026   -9.0468   -4.9182 C   0  0  0  0  0
   12.1813   -2.1041   -0.7890 H   0  0  0  0  0
   11.4556   -2.1924    0.8242 H   0  0  0  0  0
   11.6575   -0.6196    0.0286 H   0  0  0  0  0
   10.2494   -2.0944   -2.9151 H   0  0  0  0  0
    7.5158   -2.1441   -2.7892 H   0  0  0  0  0
    6.8196   -1.7831    1.1938 H   0  0  0  0  0
    4.0903   -1.6935   -1.3074 H   0  0  0  0  0
    4.0706    0.1027   -1.5340 H   0  0  0  0  0
    4.0206    0.4131    0.9630 H   0  0  0  0  0
    4.0606   -1.3849    1.1891 H   0  0  0  0  0
    5.7633    1.5695   -0.2544 H   0  0  0  0  0
    6.9937    0.7535   -1.2155 H   0  0  0  0  0
    7.1504    0.8317    0.5555 H   0  0  0  0  0
    8.3996   -3.6826    0.8223 H   0  0  0  0  0
    4.1053   -4.8947   -0.8922 H   0  0  0  0  0
    4.9162   -8.1822    0.6646 H   0  0  0  0  0
    3.6922  -10.2213    0.1253 H   0  0  0  0  0
    1.8950  -10.2070   -1.5678 H   0  0  0  0  0
    1.6325   -5.8223   -2.7159 H   0  0  0  0  0
    2.6875  -10.3031   -3.6559 H   0  0  0  0  0
    2.5645   -9.4816   -5.2147 H   0  0  0  0  0
    1.5804  -10.9366   -4.8815 H   0  0  0  0  0
   -1.0188   -8.4587   -4.4891 H   0  0  0  0  0
   -0.5815  -10.0463   -5.1525 H   0  0  0  0  0
    0.1466   -8.5595   -5.8338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 13 19  1  0  0  0
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 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
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 19 46  1  0  0  0
 20 21  1  0  0  0
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 32 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253702

>  <PubChem CID>
136036520

>  <Formula>
C21H25N5O5S

>  <Molecular Weight>
459.521000

>  <IUPAC Name>
2-hydroxy-N,N-dimethyl-3-[[4-[(R)-(1-methylcyclopropyl)-(5-methylfuran-2-yl)methyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2(CC2)C)N=C3C(=NS(=O)(=O)N3)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)[C@@H](C2(CC2)C)N=C3C(=NS(=O)(=O)N3)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H25N5O5S/c1-12-8-9-15(31-12)17(21(2)10-11-21)23-19-18(24-32(29,30)25-19)22-14-7-5-6-13(16(14)27)20(28)26(3)4/h5-9,17,27H,10-11H2,1-4H3,(H,22,24)(H,23,25)/t17-/m0/s1

>  <InChI Key>
ILVQGPFDBAOPEN-KRWDZBQOSA-N

