ISDA: 8K85

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EBI

IUPAC Name: (5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1/C(=C/c2ccccc2)N=CN1Cc1cccc2nc[nH]c12

InChI: InChI=1S/C18H14N4O/c23-18-16(9-13-5-2-1-3-6-13)21-12-22(18)10-14-7-4-8-15-17(14)20-11-19-15/h1-9,11-12H,10H2,(H,19,20)/b16-9-

InChI Key: LJXQUHSHGIFGIT-SXGWCWSVSA-N

Physiochemical Descriptor:

Formula: C19 H13 F2 N5 O3

Molecular weight: 397.335

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5~{Z})-3-(3~{H}-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-hydroxyiminomethyl]imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H13F2N5O3/c20-12-4-10(5-13(21)18(12)27)6-15-19(28)26(16(25-15)7-24-29)8-11-2-1-3-14-17(11)23-9-22-14/h1-7,9,27,29H,8H2,(H,22,23)/b15-6-,24-7+
InChIKey	InChI	1.06	MWUNZPXNBRYTBM-LSGIWYNDSA-N
SMILES_CANONICAL	CACTVS	3.385	O\N=C\C1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34
SMILES	CACTVS	3.385	ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3cccc4nc[nH]c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1)nc[nH]2)CN3C(=N/C(=C\c4cc(c(c(c4)F)O)F)/C3=O)/C=N/O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1)nc[nH]2)CN3C(=NC(=Cc4cc(c(c(c4)F)O)F)C3=O)C=NO