
 CHEMBL1907655

 68 72  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  35   1  37  -1
M  END

>  <Chemical Name>
CHEMBL1907655

>  <PubChem CID>
57395311

>  <Formula>
C27H28N6O5S2

>  <Molecular Weight>
580.678000

>  <IUPAC Name>
(2S)-1-[4-[2-(6,11-dihydro-5H-dibenzo[2,1-b:1',2'-f][7]annulen-5-ylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonylpyrrolidine-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(N(C1)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC3CC4=CC=CC=C4CC5=CC=CC=C35)[N+](=O)[O-])C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC3CC4=CC=CC=C4CC5=CC=CC=C35)[N+](=O)[O-])C(=O)N

>  <InChI Std. ID>
InChI=1S/C27H28N6O5S2/c28-26(34)24-10-5-13-32(24)40(37,38)20-11-12-22(25(16-20)33(35)36)30-31-27(39)29-23-15-18-7-2-1-6-17(18)14-19-8-3-4-9-21(19)23/h1-4,6-9,11-12,16,23-24,30H,5,10,13-15H2,(H2,28,34)(H2,29,31,39)/t23?,24-/m0/s1

>  <InChI Key>
IBWCUJNBHXAEAU-CGAIIQECSA-N

