
 CHEMBL351310

 72 75  0  0  0  0  0  0  0  0999 V2000
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   15.2089  -11.5517   -2.0620 H   0  0  0  0  0
  1  2  2  0  0  0
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M  CHG  2  40   1  42  -1
M  END

>  <Chemical Name>
CHEMBL351310

>  <PubChem CID>
44375424

>  <Formula>
C28H30N6O6S2

>  <Molecular Weight>
610.704000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCN(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)CCCN(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/C28H30N6O6S2/c35-27(36)19-33(16-6-9-20-7-2-1-3-8-20)42(39,40)22-12-13-25(26(17-22)34(37)38)31-32-28(41)29-15-14-21-18-30-24-11-5-4-10-23(21)24/h1-5,7-8,10-13,17-18,30-31H,6,9,14-16,19H2,(H,35,36)(H2,29,32,41)

>  <InChI Key>
DRBUUHDGTWTDTL-UHFFFAOYSA-N

