
 CHEMBL162947

 73 77  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  43   1  45  -1
M  END

>  <Chemical Name>
CHEMBL162947

>  <PubChem CID>
44375446

>  <Formula>
C31H28N6O6S2

>  <Molecular Weight>
644.721000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(=O)O)S(=O)(=O)C3=CC(=C(C=C3)NNC(=S)NCCC4=CNC5=CC=CC=C54)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(C2=CC=CC(=C2)C(=O)O)S(=O)(=O)C3=CC(=C(C=C3)NNC(=S)NCCC4=CNC5=CC=CC=C54)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H28N6O6S2/c38-30(39)22-9-6-10-24(17-22)36(20-21-7-2-1-3-8-21)45(42,43)25-13-14-28(29(18-25)37(40)41)34-35-31(44)32-16-15-23-19-33-27-12-5-4-11-26(23)27/h1-14,17-19,33-34H,15-16,20H2,(H,38,39)(H2,32,35,44)

>  <InChI Key>
HOYZXVLYHJAWOL-UHFFFAOYSA-N

