ISDA: 9W19

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUM

IUPAC Name: XS8148

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCCOCCOc2nn3c(cnc3cc2-c2cn[nH]c2)-c2cc1c1[nH]ncc1c2

InChI: InChI=1S/C21H18N8O3/c30-20-16-6-12(5-13-8-26-27-19(13)16)17-11-23-18-7-15(14-9-24-25-10-14)21(28-29(17)18)32-4-3-31-2-1-22-20/h5-11H,1-4H2,(H,22,30)(H,24,25)(H,26,27)

InChI Key: UDEZSLXVIXGCGD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H22 N8 O3

Molecular weight: 458.473

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H22N8O3/c1-29-3-4-33-5-6-34-22-17(16-11-26-30(2)13-16)9-20-24-12-19(31(20)28-22)14-7-15-10-25-27-21(15)18(8-14)23(29)32/h7-13H,3-6H2,1-2H3,(H,25,27)
InChIKey	InChI	1.06	FROBHGMBMTXNQV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCOCCOC2=Nn3c(C=C2c4cnn(C)c4)ncc3c5cc6cn[nH]c6c(c5)C1=O
SMILES	CACTVS	3.385	CN1CCOCCOC2=Nn3c(C=C2c4cnn(C)c4)ncc3c5cc6cn[nH]c6c(c5)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cc3ncc-4n3nc2OCCOCCN(C(=O)c5cc4cc6c5[nH]nc6)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cc3ncc-4n3nc2OCCOCCN(C(=O)c5cc4cc6c5[nH]nc6)C

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