ISDA: 21GR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L5K

IUPAC Name: pretomanid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COC2COc3nccn3C2)cc1

InChI: InChI=1S/C13H14N2O2/c1-2-4-11(5-3-1)9-16-12-8-15-7-6-14-13(15)17-10-12/h1-7,12H,8-10H2

InChI Key: FJTZKJSSPXEFAR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 F3 N3 O5

Molecular weight: 360.265

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{S})-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-6-[[4-(trifluoromethyloxy)phenyl]methoxy]-6,7-dihydro-5~{H}-imidazo[2,1-b][1,3]oxazine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11,21H,5,7-8H2/t11-/m0/s1
InChIKey	InChI	1.06	WMTOTWDJQLQWOG-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	[OH-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(OC(F)(F)F)cc3
SMILES	CACTVS	3.385	[OH-][N+](=O)c1cn2C[CH](COc2n1)OCc3ccc(OC(F)(F)F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CO[C@H]2Cn3cc(nc3OC2)[N+](=O)[OH-])OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1COC2Cn3cc(nc3OC2)[N+](=O)[OH-])OC(F)(F)F