
 CHEMBL415446

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.9855   -1.3868    2.6719 C   0  0  0  0  0
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    5.5102   -2.4073   -0.8445 S   0  0  0  0  0
    4.6390   -4.4719   -2.4798 C   0  0  0  0  0
    4.5237    1.3228    0.0235 N   0  0  0  0  0
    5.1370    2.4438    0.3480 C   0  0  0  0  0
    4.9909    3.7886    0.0997 C   0  0  0  0  0
    6.1525    4.1247    0.9593 C   0  0  0  0  0
    6.7587    5.0786    1.3842 O   0  0  0  0  0
    6.3219    2.6807    1.2021 C   0  0  0  0  0
    7.1049    2.0459    1.8695 O   0  0  0  0  0
    4.1391    4.5341   -0.5693 N   0  0  0  0  0
    4.0443    5.9406   -0.7040 C   0  0  0  0  0
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    4.6162   -1.4209    3.7021 H   0  0  0  0  0
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    4.7552   -2.3498    2.2081 H   0  0  0  0  0
    4.4850    0.6751    2.5250 H   0  0  0  0  0
    3.2509   -0.3905    1.8781 H   0  0  0  0  0
    6.0104   -0.0504    0.5578 H   0  0  0  0  0
    2.4081   -0.5675   -0.9600 H   0  0  0  0  0
    2.2989   -2.7400   -2.4499 H   0  0  0  0  0
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    3.2630    4.1220   -0.9060 H   0  0  0  0  0
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    5.8211    8.8474   -0.5514 H   0  0  0  0  0
    3.5542    9.8179   -0.7557 H   0  0  0  0  0
    0.9085    6.1444   -0.5631 H   0  0  0  0  0
   -1.0158    9.7126   -1.1495 H   0  0  0  0  0
   -0.9149    9.4051   -2.9000 H   0  0  0  0  0
   -0.4849   11.0113   -2.2421 H   0  0  0  0  0
    2.8185    9.5829   -2.9675 H   0  0  0  0  0
    1.8594   11.0816   -2.9423 H   0  0  0  0  0
    1.3816    9.7085   -3.9760 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
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  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
  4  8  1  0  0  0
  5  6  1  0  0  0
  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>
CHEMBL415446

>  <PubChem CID>
16098486

>  <Formula>
C21H23N3O4S

>  <Molecular Weight>
413.492000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC=C(S1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC=C(S1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H23N3O4S/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1

>  <InChI Key>
FVNZKJFLVPSOMX-CYBMUJFWSA-N

