
 SCHEMBL13207006

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.0453   -0.1281    1.5783 C   0  0  0  0  0
    2.4272    1.1188    0.9607 C   0  0  0  0  0
    2.6811    2.4245    1.7398 C   0  0  0  0  0
    2.0750    2.4135    3.1139 C   0  0  0  0  0
    2.4883    2.8779    4.3462 C   0  0  0  0  0
    1.4285    2.6242    5.2679 C   0  0  0  0  0
    0.4365    2.0251    4.5183 C   0  0  0  0  0
    0.8128    1.9032    3.2225 O   0  0  0  0  0
    1.4237    2.9386    6.7370 C   0  0  0  0  0
    0.0502    3.3761    7.2529 C   0  0  0  0  0
    1.9400    1.7490    7.5490 C   0  0  0  0  0
    4.1124    2.7568    1.7020 N   0  0  0  0  0
    4.5669    3.8884    1.0675 C   0  0  0  0  0
    3.7847    4.7388    0.4851 N   0  0  0  0  0
    4.6645    5.9980   -0.0811 S   0  0  0  0  0
    4.6221    5.7041   -1.5466 O   0  0  0  0  0
    6.1480    5.4080    0.2879 N   0  0  0  0  0
    6.0409    4.2977    0.9427 C   0  0  0  0  0
    7.0741    3.5387    1.4560 N   0  0  0  0  0
    8.4594    3.8557    1.4631 C   0  0  0  0  0
    8.9924    5.0048    0.8660 C   0  0  0  0  0
   10.3406    5.3413    0.9930 C   0  0  0  0  0
   11.2071    4.5079    1.6896 C   0  0  0  0  0
   10.7518    3.2900    2.2011 C   0  0  0  0  0
    9.3659    3.0002    2.1278 C   0  0  0  0  0
    8.8197    1.8800    2.7259 O   0  0  0  0  0
   11.6813    2.3480    2.8917 C   0  0  0  0  0
   11.1781    1.6398    3.7701 O   0  0  0  0  0
   13.0383    2.2549    2.5584 N   0  0  0  0  0
   13.6689    2.7566    1.3429 C   0  0  0  0  0
   13.8624    1.3863    3.3840 C   0  0  0  0  0
    2.7792   -1.0064    0.9808 H   0  0  0  0  0
    2.6816   -0.2970    2.5960 H   0  0  0  0  0
    4.1364   -0.0609    1.6040 H   0  0  0  0  0
    1.3456    0.9544    0.8636 H   0  0  0  0  0
    2.8113    1.2289   -0.0615 H   0  0  0  0  0
    2.1137    3.1948    1.1997 H   0  0  0  0  0
    3.4352    3.3557    4.5560 H   0  0  0  0  0
   -0.5521    1.6518    4.7495 H   0  0  0  0  0
    2.1118    3.7790    6.9007 H   0  0  0  0  0
   -0.6859    2.5671    7.1838 H   0  0  0  0  0
   -0.3336    4.2278    6.6806 H   0  0  0  0  0
    0.1115    3.6792    8.3040 H   0  0  0  0  0
    1.2898    0.8742    7.4344 H   0  0  0  0  0
    1.9918    1.9969    8.6143 H   0  0  0  0  0
    2.9452    1.4592    7.2226 H   0  0  0  0  0
    4.7432    2.0994    2.1354 H   0  0  0  0  0
    6.8828    2.6629    1.9299 H   0  0  0  0  0
    8.3753    5.6924    0.2986 H   0  0  0  0  0
   10.7046    6.2663    0.5513 H   0  0  0  0  0
   12.2324    4.8342    1.8257 H   0  0  0  0  0
    9.5249    1.4893    3.2951 H   0  0  0  0  0
   14.2030    3.6794    1.5923 H   0  0  0  0  0
   12.9415    2.9393    0.5509 H   0  0  0  0  0
   14.3940    2.0259    0.9709 H   0  0  0  0  0
   14.9243    1.5824    3.2062 H   0  0  0  0  0
   13.6336    0.3459    3.1330 H   0  0  0  0  0
   13.6432    1.5564    4.4420 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
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  9 11  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL13207006

>  <PubChem CID>
135543782

>  <Formula>
C21H27N5O4S

>  <Molecular Weight>
445.538000

>  <IUPAC Name>
2-hydroxy-N,N-dimethyl-3-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC(=CO1)C(C)C)NC2=NS(=O)N=C2NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC(=CO1)C(C)C)NC2=NS(=O)N=C2NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H27N5O4S/c1-6-15(17-10-13(11-30-17)12(2)3)22-19-20(25-31(29)24-19)23-16-9-7-8-14(18(16)27)21(28)26(4)5/h7-12,15,27H,6H2,1-5H3,(H,22,24)(H,23,25)/t15-,31?/m1/s1

>  <InChI Key>
FKEAPOKGKRZRRW-ABLSDCBGSA-N

