
 CHEMBL253921

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.6574    0.7629   -0.9722 C   0  0  0  0  0
    2.1491    0.6199   -0.6057 C   0  0  0  0  0
    2.3307   -0.6050    0.3108 C   0  0  0  0  0
    2.9172    0.3271   -1.9190 C   0  0  0  0  0
    2.6966    1.9553   -0.0024 C   0  0  0  0  0
    1.9652    2.5211    1.1825 C   0  0  0  0  0
    1.3339    2.0141    2.3012 C   0  0  0  0  0
    0.8909    3.1229    3.0623 C   0  0  0  0  0
    1.2984    4.2424    2.3803 C   0  0  0  0  0
    1.9499    3.8930    1.2426 O   0  0  0  0  0
    4.1106    1.7868    0.3701 N   0  0  0  0  0
    4.8850    2.8000    0.2522 C   0  0  0  0  0
    6.3748    2.7664    0.6379 C   0  0  0  0  0
    6.9630    3.9276    0.6273 N   0  0  0  0  0
    5.8971    5.0616    0.1472 S   0  0  0  0  0
    6.3119    5.5998   -1.1265 O   0  0  0  0  0
    5.5544    5.9111    1.2622 O   0  0  0  0  0
    4.5577    4.1031   -0.1382 N   0  0  0  0  0
    7.0192    1.6181    1.0392 N   0  0  0  0  0
    6.9251    0.3937    0.3270 C   0  0  0  0  0
    6.9617    0.3381   -1.0716 C   0  0  0  0  0
    7.0066   -0.8953   -1.7271 C   0  0  0  0  0
    7.0644   -2.0794   -0.9894 C   0  0  0  0  0
    7.0842   -2.0404    0.4112 C   0  0  0  0  0
    6.9848   -0.8068    1.0587 C   0  0  0  0  0
    6.9193   -0.7339    2.4280 O   0  0  0  0  0
    7.1258   -3.3337    1.1328 C   0  0  0  0  0
    6.3154   -4.1903    0.7767 O   0  0  0  0  0
    8.0764   -3.5585    2.1292 N   0  0  0  0  0
    9.2463   -2.7303    2.3812 C   0  0  0  0  0
    8.0169   -4.8067    2.8686 C   0  0  0  0  0
    0.4958    1.6179   -1.6386 H   0  0  0  0  0
    0.0298    0.9038   -0.0869 H   0  0  0  0  0
    0.2905   -0.1320   -1.4883 H   0  0  0  0  0
    1.6715   -0.5750    1.1800 H   0  0  0  0  0
    3.3616   -0.6996    0.6675 H   0  0  0  0  0
    2.0890   -1.5305   -0.2259 H   0  0  0  0  0
    2.8446    1.1675   -2.6186 H   0  0  0  0  0
    2.5161   -0.5584   -2.4253 H   0  0  0  0  0
    3.9785    0.1393   -1.7293 H   0  0  0  0  0
    2.6057    2.6964   -0.8107 H   0  0  0  0  0
    1.2033    0.9735    2.5570 H   0  0  0  0  0
    0.3525    3.1054    3.9999 H   0  0  0  0  0
    1.2095    5.3040    2.5651 H   0  0  0  0  0
    3.6770    4.4954    0.1937 H   0  0  0  0  0
    8.0033    1.8068    1.2308 H   0  0  0  0  0
    6.9584    1.2453   -1.6711 H   0  0  0  0  0
    7.0041   -0.9358   -2.8142 H   0  0  0  0  0
    7.0930   -3.0378   -1.5051 H   0  0  0  0  0
    6.5683    0.1512    2.6395 H   0  0  0  0  0
    9.2918   -1.8425    1.7503 H   0  0  0  0  0
   10.1414   -3.3264    2.1790 H   0  0  0  0  0
    9.2450   -2.4294    3.4333 H   0  0  0  0  0
    7.0558   -5.3122    2.7428 H   0  0  0  0  0
    8.1642   -4.5984    3.9329 H   0  0  0  0  0
    8.8150   -5.4635    2.5107 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 11 12  2  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
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 24 27  1  0  0  0
 25 26  1  0  0  0
 26 50  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
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 30 52  1  0  0  0
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 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253921

>  <PubChem CID>
135539055

>  <Formula>
C20H25N5O5S

>  <Molecular Weight>
447.510000

>  <IUPAC Name>
3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C(C1=CC=CO1)N=C2C(=NS(=O)(=O)N2)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC(C)(C)[C@H](C1=CC=CO1)N=C2C(=NS(=O)(=O)N2)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C20H25N5O5S/c1-20(2,3)16(14-10-7-11-30-14)22-18-17(23-31(28,29)24-18)21-13-9-6-8-12(15(13)26)19(27)25(4)5/h6-11,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-/m0/s1

>  <InChI Key>
BDLSEEFGQREQHH-INIZCTEOSA-N

