
 CHEMBL163974

 66 69  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0
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M  CHG  2  38   1  40  -1
M  END

>  <Chemical Name>
CHEMBL163974

>  <PubChem CID>
44375217

>  <Formula>
C26H26N6O6S2

>  <Molecular Weight>
582.650000

>  <IUPAC Name>
2-[benzyl-[4-[2-[2-(1H-indol-3-yl)ethylcarbamothioyl]hydrazinyl]-3-nitrophenyl]sulfonylamino]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC(=O)O)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NCCC3=CNC4=CC=CC=C43)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC(=O)O)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NCCC3=CNC4=CC=CC=C43)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C26H26N6O6S2/c33-25(34)17-31(16-18-6-2-1-3-7-18)40(37,38)20-10-11-23(24(14-20)32(35)36)29-30-26(39)27-13-12-19-15-28-22-9-5-4-8-21(19)22/h1-11,14-15,28-29H,12-13,16-17H2,(H,33,34)(H2,27,30,39)

>  <InChI Key>
UDVDDJGMVOKXTE-UHFFFAOYSA-N

