
 CHEMBL159469

 59 61  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0
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  3  4  2  0  0  0
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M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
CHEMBL159469

>  <PubChem CID>
44375135

>  <Formula>
C21H24N6O6S2

>  <Molecular Weight>
520.579000

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

>  <XlogP>
3.1

>  <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)NCCCC(=O)O)[N+](=O)[O-]

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

>  <InChI Std. ID>
InChI=1S/C21H24N6O6S2/c28-20(29)6-3-10-24-35(32,33)15-7-8-18(19(12-15)27(30)31)25-26-21(34)22-11-9-14-13-23-17-5-2-1-4-16(14)17/h1-2,4-5,7-8,12-13,23-25H,3,6,9-11H2,(H,28,29)(H2,22,26,34)

>  <InChI Key>
FMVXDYWABZQNQT-UHFFFAOYSA-N

