ISDA: 4FUB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4UP

IUPAC Name: 6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2O[C@H]2c2ccc3ccccc3c2)cc1

InChI: InChI=1S/C18H14O/c1-2-7-14(8-3-1)17-18(19-17)16-11-10-13-6-4-5-9-15(13)12-16/h1-12,17-18H/t17-,18-/m0/s1

InChI Key: NHLUGFPRAYSFFW-ROUUACIJSA-N

Physiochemical Descriptor:

Formula: C19 H16 N2 O

Molecular weight: 288.343

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide
OpenEye OEToolkits	1.7.6	6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[N@H]=C(N)c2ccc1cc(ccc1c2)C4OC4c3ccccc3
InChI	InChI	1.03	InChI=1S/C19H16N2O/c20-19(21)16-9-7-13-10-15(8-6-14(13)11-16)18-17(22-18)12-4-2-1-3-5-12/h1-11,17-18H,(H3,20,21)/t17-,18-/m0/s1
InChIKey	InChI	1.03	RZYGGGSOUBZFKW-ROUUACIJSA-N
SMILES_CANONICAL	CACTVS	3.370	NC(=N)c1ccc2cc(ccc2c1)[C@@H]3O[C@H]3c4ccccc4
SMILES	CACTVS	3.370	NC(=N)c1ccc2cc(ccc2c1)[CH]3O[CH]3c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc2cc(ccc2c1)[C@H]3[C@@H](O3)c4ccccc4)\N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C2C(O2)c3ccc4cc(ccc4c3)C(=N)N

Chemical Database Mapping

Database	Reference ID
PubChem	60138176
ZINC	ZINC000043023624