
 CHEMBL162184

 60 63  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0
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  4  5  1  0  0  0
  4  9  1  0  0  0
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M  CHG  2  36   1  38  -1
M  END

>  <Chemical Name>
CHEMBL162184

>  <PubChem CID>
44375062

>  <Formula>
C24H22N6O6S2

>  <Molecular Weight>
554.596000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)NC4=CC=CC(=C4)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=S)NNC3=C(C=C(C=C3)S(=O)(=O)NC4=CC=CC(=C4)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C24H22N6O6S2/c31-23(32)15-4-3-5-17(12-15)29-38(35,36)18-8-9-21(22(13-18)30(33)34)27-28-24(37)25-11-10-16-14-26-20-7-2-1-6-19(16)20/h1-9,12-14,26-27,29H,10-11H2,(H,31,32)(H2,25,28,37)

>  <InChI Key>
FBQRMRQPHCFTHU-UHFFFAOYSA-N

