
 MLS000573994

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    9.9255    0.5550   -1.4912 O   0  0  0  0  0
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    8.2355   -1.5638   -1.3740 N   0  0  0  0  0
    7.3364   -2.5847   -1.0056 C   0  0  0  0  0
    6.2720   -3.0112   -1.7976 C   0  0  0  0  0
    5.4235   -4.0397   -1.3609 C   0  0  0  0  0
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    4.8671   -6.7852    1.0754 C   0  0  0  0  0
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    2.2558   -6.6991   -0.3311 O   0  0  0  0  0
    1.5622   -8.5317    1.0293 C   0  0  0  0  0
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   -1.8151   -8.4105    1.4797 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
MLS000573994

>  <PubChem CID>
1345012

>  <Formula>
C21H16ClN3O3S

>  <Molecular Weight>
425.887000

>  <IUPAC Name>
N-[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)/C=C/C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H16ClN3O3S/c22-15-6-3-14(4-7-15)5-12-19(26)25-21(29)24-17-10-8-16(9-11-17)23-20(27)18-2-1-13-28-18/h1-13H,(H,23,27)(H2,24,25,26,29)/b12-5+

>  <InChI Key>
AQWYIXYGJTWAGV-LFYBBSHMSA-N

