ISDA: 9RKF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHU

IUPAC Name: ~{N}-[4-[(~{E})-[2-[(2~{S})-2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]diazenyl]phenyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(/N=N/c2ccccc2)cc1

InChI: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+

InChI Key: DMLAVOWQYNRWNQ-BUHFOSPRSA-N

Physiochemical Descriptor:

Formula: C20 H26 N4 O3

Molecular weight: 370.445

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 13

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[(~{E})-[2-[(2~{S})-2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]diazenyl]phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H26N4O3/c1-14(2)21-12-18(26)13-27-20-7-5-4-6-19(20)24-23-17-10-8-16(9-11-17)22-15(3)25/h4-11,14,18,21,26H,12-13H2,1-3H3,(H,22,25)/b24-23+/t18-/m0/s1
InChIKey	InChI	1.06	RQBHBLJWXRRJKV-FTGFMQHASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)NC[C@H](O)COc1ccccc1N=Nc2ccc(NC(C)=O)cc2
SMILES	CACTVS	3.385	CC(C)NC[CH](O)COc1ccccc1N=Nc2ccc(NC(C)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)NC[C@@H](COc1ccccc1/N=N/c2ccc(cc2)NC(=O)C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)NCC(COc1ccccc1N=Nc2ccc(cc2)NC(=O)C)O

Chemical Database Mapping

Database	Reference ID