ISDA: 6YXG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7MT

IUPAC Name: Tb-Xo4

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[n](->[Tb+3]234<-[n]5ccccc5C[N]->25CC[NH]->3CC[NH]->4CC5)cc1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C20 H23 N5 O4 Tb

Molecular weight: 556.353

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2
InChIKey	InChI	1.03	JWLMJALAUZUFRC-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
SMILES	CACTVS	3.385	O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
SMILES	OpenEye OEToolkits	2.0.6	c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9