
 CHEMBL350631

 56 58  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0
  1  6  1  0  0  0
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  2  3  1  0  0  0
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  3  4  2  0  0  0
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  4  5  1  0  0  0
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M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL350631

>  <PubChem CID>
44375437

>  <Formula>
C20H22N6O6S2

>  <Molecular Weight>
506.552000

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

>  <XlogP>
2.8

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

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

>  <InChI Std. ID>
InChI=1S/C20H22N6O6S2/c27-19(28)8-10-23-34(31,32)14-5-6-17(18(11-14)26(29)30)24-25-20(33)21-9-7-13-12-22-16-4-2-1-3-15(13)16/h1-6,11-12,22-24H,7-10H2,(H,27,28)(H2,21,25,33)

>  <InChI Key>
OCBGKMNENDKELT-UHFFFAOYSA-N

