ISDA: 9W2L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVI

IUPAC Name: XS9001

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCCOCCOc2nn3c(cnc3cc2-c2cn[nH]c2)-c2cc3c(c1c2)OCC3

InChI: InChI=1S/C22H20N6O4/c29-21-17-8-14(7-13-1-3-31-20(13)17)18-12-24-19-9-16(15-10-25-26-11-15)22(27-28(18)19)32-6-5-30-4-2-23-21/h7-12H,1-6H2,(H,23,29)(H,25,26)

InChI Key: LVPLSDADJNGONK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H24 N6 O4

Molecular weight: 460.485

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H24N6O4/c1-28-4-6-32-7-8-34-23-18(17-12-26-29(2)14-17)11-21-25-13-20(30(21)27-23)16-9-15-3-5-33-22(15)19(10-16)24(28)31/h9-14H,3-8H2,1-2H3
InChIKey	InChI	1.06	FSWYJKBFVGFOCC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCOCCOC2=Nn3c(C=C2c4cnn(C)c4)ncc3c5cc6CCOc6c(c5)C1=O
SMILES	CACTVS	3.385	CN1CCOCCOC2=Nn3c(C=C2c4cnn(C)c4)ncc3c5cc6CCOc6c(c5)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cc3ncc-4n3nc2OCCOCCN(C(=O)c5cc4cc6c5OCC6)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2cc3ncc-4n3nc2OCCOCCN(C(=O)c5cc4cc6c5OCC6)C

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