ISDA: 14CS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WW5

IUPAC Name: 4,4'-(1,5-naphthyridine-3,7-diyldisulfonyl)di(benzene-1,2-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	4,4'-(1,5-naphthyridine-3,7-diyldisulfonyl)di(benzene-1,2-diol)
OpenEye OEToolkits	2.0.7	4-[[7-[3,4-bis(oxidanyl)phenyl]sulfonyl-1,5-naphthyridin-3-yl]sulfonyl]benzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(ccc1O)S(=O)(=O)c1cc2ncc(cc2nc1)S(=O)(=O)c1cc(O)c(O)cc1
InChI	InChI	1.06	InChI=1S/C20H14N2O8S2/c23-17-3-1-11(7-19(17)25)31(27,28)13-5-15-16(21-9-13)6-14(10-22-15)32(29,30)12-2-4-18(24)20(26)8-12/h1-10,23-26H
InChIKey	InChI	1.06	XURXJBDBEQBURO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)c2cnc3cc(cnc3c2)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES	CACTVS	3.385	Oc1ccc(cc1O)[S](=O)(=O)c2cnc3cc(cnc3c2)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)c2cc3c(cc(cn3)S(=O)(=O)c4ccc(c(c4)O)O)nc2)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)c2cc3c(cc(cn3)S(=O)(=O)c4ccc(c(c4)O)O)nc2)O)O