
 SCHEMBL13207001

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.9832    2.5090   -4.0746 C   0  0  0  0  0
    3.1405    1.2295   -3.2612 C   0  0  0  0  0
    3.4050    1.5061   -1.7726 C   0  0  0  0  0
    3.2995    0.2383   -0.9733 C   0  0  0  0  0
    2.2456   -0.4641   -0.4267 C   0  0  0  0  0
    2.8147   -1.5587    0.2703 C   0  0  0  0  0
    4.1796   -1.4572    0.1098 C   0  0  0  0  0
    4.4811   -0.3707   -0.6510 O   0  0  0  0  0
    5.3271   -2.2486    0.5945 C   0  0  0  0  0
    4.7279    2.1159   -1.6121 N   0  0  0  0  0
    4.8539    3.3535   -1.0319 C   0  0  0  0  0
    3.9865    4.3085   -1.1275 N   0  0  0  0  0
    4.4960    5.5815   -0.2215 S   0  0  0  0  0
    4.9231    6.5200   -1.3055 O   0  0  0  0  0
    5.9600    4.9758    0.2203 N   0  0  0  0  0
    6.0661    3.7537   -0.1847 C   0  0  0  0  0
    7.0821    2.8573    0.0673 N   0  0  0  0  0
    7.9676    2.9055    1.1723 C   0  0  0  0  0
    8.2697    4.0818    1.8660 C   0  0  0  0  0
    9.0235    4.0519    3.0396 C   0  0  0  0  0
    9.5338    2.8495    3.5132 C   0  0  0  0  0
    9.3571    1.6674    2.7805 C   0  0  0  0  0
    8.5435    1.7018    1.6318 C   0  0  0  0  0
    8.2170    0.5620    0.9244 O   0  0  0  0  0
    9.9091    0.3729    3.2715 C   0  0  0  0  0
    9.2584   -0.6386    2.9952 O   0  0  0  0  0
   11.0894    0.3288    4.0126 N   0  0  0  0  0
   11.4023   -0.8795    4.7582 C   0  0  0  0  0
   12.1407    1.3397    3.9755 C   0  0  0  0  0
    2.7447    2.2673   -5.1153 H   0  0  0  0  0
    3.9035    3.1018   -4.0719 H   0  0  0  0  0
    2.1728    3.1288   -3.6782 H   0  0  0  0  0
    3.9506    0.6259   -3.6907 H   0  0  0  0  0
    2.2192    0.6430   -3.3714 H   0  0  0  0  0
    2.6219    2.1799   -1.4011 H   0  0  0  0  0
    1.1981   -0.2097   -0.5074 H   0  0  0  0  0
    2.2946   -2.3217    0.8329 H   0  0  0  0  0
    6.0723   -2.3748   -0.1975 H   0  0  0  0  0
    5.0079   -3.2421    0.9230 H   0  0  0  0  0
    5.8055   -1.7429    1.4389 H   0  0  0  0  0
    5.4146    1.4100   -1.3741 H   0  0  0  0  0
    6.9852    1.9000   -0.2577 H   0  0  0  0  0
    7.9027    5.0461    1.5255 H   0  0  0  0  0
    9.1897    4.9747    3.5939 H   0  0  0  0  0
   10.0435    2.8451    4.4704 H   0  0  0  0  0
    8.5126   -0.2059    1.4667 H   0  0  0  0  0
   12.2398   -1.3891    4.2733 H   0  0  0  0  0
   10.5485   -1.5607    4.8069 H   0  0  0  0  0
   11.6845   -0.5985    5.7771 H   0  0  0  0  0
   12.0784    1.9463    4.8821 H   0  0  0  0  0
   12.0548    1.9699    3.0871 H   0  0  0  0  0
   13.1185    0.8480    3.9495 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
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  4  5  2  0  0  0
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  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL13207001

>  <PubChem CID>
136097219

>  <Formula>
C19H23N5O4S

>  <Molecular Weight>
417.484000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=C(O1)C)NC2=NS(=O)N=C2NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC=C(O1)C)NC2=NS(=O)N=C2NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C19H23N5O4S/c1-5-13(15-10-9-11(2)28-15)20-17-18(23-29(27)22-17)21-14-8-6-7-12(16(14)25)19(26)24(3)4/h6-10,13,25H,5H2,1-4H3,(H,20,22)(H,21,23)/t13-,29?/m1/s1

>  <InChI Key>
BGHMYZUFTBKLKU-RNHBAAACSA-N

