ISDA: 8P2Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WRT

IUPAC Name: TbXo4-OH

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: C23 H29 N5 O5 Tb

Molecular weight: 614.432

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H31N5O5.Tb/c29-15-3-8-26-9-11-27(16-18-4-1-6-20(24-18)22(30)31)13-14-28(12-10-26)17-19-5-2-7-21(25-19)23(32)33;/h1-2,4-7,29H,3,8-17H2,(H,30,31)(H,32,33);/q;+10/p-2
InChIKey	InChI	1.06	JLGGHJSBQXXDKT-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O[Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34
SMILES	CACTVS	3.385	OCCCN1CCN2CCN(CC1)Cc3cccc4C(=O)O[Tb+3]5(OC(=O)c6cccc(C2)[n+]56)[n+]34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC9)CCCO
SMILES	OpenEye OEToolkits	2.0.7	c1cc2[n+]3c(c1)C(=O)O[Tb+3]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[N+]6(C2)CC[N+]7(CC9)CCCO