ISDA: 10BX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C41

IUPAC Name: (2R)-2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)-3-(phosphonooxy)propyl tetradecanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2nonc2c1

InChI: InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H

InChI Key: AWBOSXFRPFZLOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H47 N4 O11 P

Molecular weight: 658.677

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 3

Rotatable Bonds: 26

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)-3-(phosphonooxy)propyl tetradecanoate
OpenEye OEToolkits	3.1.0.0	[(2~{R})-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]-3-phosphonooxy-propyl] tetradecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCNc1ccc(c2nonc12)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C29H47N4O11P/c1-2-3-4-5-6-7-8-9-10-11-13-16-26(34)41-21-23(22-42-45(38,39)40)43-27(35)17-14-12-15-20-30-24-18-19-25(33(36)37)29-28(24)31-44-32-29/h18-19,23,30H,2-17,20-22H2,1H3,(H2,38,39,40)/t23-/m1/s1
InChIKey	InChI	1.06	FDXFPODWQDVFNC-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCNc1ccc(c2nonc12)[N+]([O-])=O
SMILES	CACTVS	3.385	CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCNc1ccc(c2nonc12)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCNc1ccc(c2c1non2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCNc1ccc(c2c1non2)[N+](=O)[O-]