
 CHEMBL3915853

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.7170   -0.1126    4.9913 C   0  0  0  0  0
    4.7329   -1.3943    4.2583 C   0  0  0  0  0
    4.8901   -2.7072    4.6446 C   0  0  0  0  0
    4.7708   -3.4866    3.4675 C   0  0  0  0  0
    4.5441   -2.6014    2.4326 C   0  0  0  0  0
    4.5570   -1.3220    2.9111 O   0  0  0  0  0
    4.3177   -2.7865    0.9539 C   0  0  0  0  0
    3.3626   -1.6935    0.3642 C   0  0  0  0  0
    3.1998   -1.7764   -1.1703 C   0  0  0  0  0
    2.4342   -2.9948   -1.6695 C   0  0  0  0  0
    0.7360   -3.0273   -1.0370 S   0  0  0  0  0
    1.0935   -2.8861    0.7341 C   0  0  0  0  0
    1.9689   -1.6755    1.0374 C   0  0  0  0  0
    5.6002   -2.7587    0.2268 N   0  0  0  0  0
    6.1208   -3.7766   -0.4356 C   0  0  0  0  0
    7.2618   -4.0479   -1.1572 C   0  0  0  0  0
    6.8169   -5.4412   -1.4309 C   0  0  0  0  0
    7.1822   -6.4538   -1.9759 O   0  0  0  0  0
    5.5839   -5.1390   -0.6758 C   0  0  0  0  0
    4.6034   -5.7897   -0.4202 O   0  0  0  0  0
    8.3629   -3.4034   -1.4845 N   0  0  0  0  0
    9.4475   -3.8002   -2.3105 C   0  0  0  0  0
    9.3201   -4.7243   -3.3484 C   0  0  0  0  0
   10.4427   -5.1976   -4.0291 C   0  0  0  0  0
   11.7158   -4.7333   -3.6975 C   0  0  0  0  0
   11.8753   -3.7331   -2.7331 C   0  0  0  0  0
   10.7348   -3.3013   -2.0230 C   0  0  0  0  0
   10.8142   -2.3921   -0.9853 O   0  0  0  0  0
   13.2156   -3.1954   -2.3581 C   0  0  0  0  0
   13.3369   -2.8388   -1.1828 O   0  0  0  0  0
   14.2615   -3.0797   -3.2762 N   0  0  0  0  0
   14.1563   -3.1989   -4.7236 C   0  0  0  0  0
   15.5747   -2.6951   -2.7787 C   0  0  0  0  0
    4.2240   -0.2289    5.9616 H   0  0  0  0  0
    4.1739    0.6546    4.4299 H   0  0  0  0  0
    5.7371    0.2433    5.1615 H   0  0  0  0  0
    5.0609   -3.0588    5.6528 H   0  0  0  0  0
    4.8354   -4.5627    3.3821 H   0  0  0  0  0
    3.8364   -3.7616    0.8306 H   0  0  0  0  0
    3.8229   -0.7144    0.5629 H   0  0  0  0  0
    4.1821   -1.7533   -1.6559 H   0  0  0  0  0
    2.6905   -0.8665   -1.5170 H   0  0  0  0  0
    2.3836   -2.9704   -2.7630 H   0  0  0  0  0
    2.9321   -3.9263   -1.3927 H   0  0  0  0  0
    0.1380   -2.7856    1.2593 H   0  0  0  0  0
    1.5539   -3.8151    1.0833 H   0  0  0  0  0
    1.4414   -0.7634    0.7258 H   0  0  0  0  0
    2.0705   -1.5886    2.1247 H   0  0  0  0  0
    6.1241   -1.9014    0.3972 H   0  0  0  0  0
    8.6324   -2.5522   -0.9815 H   0  0  0  0  0
    8.3466   -5.1010   -3.6470 H   0  0  0  0  0
   10.3197   -5.9500   -4.8052 H   0  0  0  0  0
   12.5696   -5.1813   -4.1941 H   0  0  0  0  0
   11.7640   -2.3356   -0.7276 H   0  0  0  0  0
   13.1378   -3.0193   -5.0713 H   0  0  0  0  0
   14.4898   -4.2001   -5.0129 H   0  0  0  0  0
   14.8093   -2.4617   -5.2011 H   0  0  0  0  0
   15.6202   -2.6802   -1.6869 H   0  0  0  0  0
   15.8112   -1.6942   -3.1534 H   0  0  0  0  0
   16.3159   -3.4084   -3.1510 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  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 31 33  1  0  0  0
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 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3915853

>  <PubChem CID>
71550940

>  <Formula>
C24H27N3O5S

>  <Molecular Weight>
469.556000

>  <IUPAC Name>
2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(thian-4-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2CCSCC2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2CCSCC2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C24H27N3O5S/c1-13-7-8-17(32-13)18(14-9-11-33-12-10-14)26-20-19(22(29)23(20)30)25-16-6-4-5-15(21(16)28)24(31)27(2)3/h4-8,14,18,25-26,28H,9-12H2,1-3H3

>  <InChI Key>
IBEUBSDJSIGMBZ-UHFFFAOYSA-N

