ISDA: 14CT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WWA

IUPAC Name: 5,5'-(1,5-naphthyridine-3,7-diyldisulfonyl)di(benzene-1,3-diol)

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)c1cnc2cc(S(=O)(=O)c3ccccc3)cnc2c1

InChI: InChI=1S/C20H14N2O4S2/c23-27(24,15-7-3-1-4-8-15)17-11-19-20(21-13-17)12-18(14-22-19)28(25,26)16-9-5-2-6-10-16/h1-14H

InChI Key: KALKSLRMFYDXSC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H14 N2 O8 S2

Molecular weight: 474.464

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5,5'-(1,5-naphthyridine-3,7-diyldisulfonyl)di(benzene-1,3-diol)
OpenEye OEToolkits	2.0.7	5-[[7-[3,5-bis(oxidanyl)phenyl]sulfonyl-1,5-naphthyridin-3-yl]sulfonyl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(cc(O)c1)S(=O)(=O)c1cc2ncc(cc2nc1)S(=O)(=O)c1cc(O)cc(O)c1
InChI	InChI	1.06	InChI=1S/C20H14N2O8S2/c23-11-1-12(24)4-15(3-11)31(27,28)17-7-19-20(21-9-17)8-18(10-22-19)32(29,30)16-5-13(25)2-14(26)6-16/h1-10,23-26H
InChIKey	InChI	1.06	FXLYZDVHCRBOAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)cc(c1)[S](=O)(=O)c2cnc3cc(cnc3c2)[S](=O)(=O)c4cc(O)cc(O)c4
SMILES	CACTVS	3.385	Oc1cc(O)cc(c1)[S](=O)(=O)c2cnc3cc(cnc3c2)[S](=O)(=O)c4cc(O)cc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(cc1O)S(=O)(=O)c2cc3c(cc(cn3)S(=O)(=O)c4cc(cc(c4)O)O)nc2)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(cc1O)S(=O)(=O)c2cc3c(cc(cn3)S(=O)(=O)c4cc(cc(c4)O)O)nc2)O