ISDA: 9JC0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E61

IUPAC Name: Verlukast

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C/c1ccc2ccccc2n1)\c1ccccc1

InChI: InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10+

InChI Key: RLGKSXCGHMXELQ-ZRDIBKRKSA-N

Physiochemical Descriptor:

Formula: C26 H27 Cl N2 O3 S2

Molecular weight: 515.087

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 13

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[(~{R})-[3-[(~{E})-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxidanylidene-propyl]sulfanyl-methyl]sulfanylpropanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1
InChIKey	InChI	1.06	AXUZQJFHDNNPFG-LHAVAQOQSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)CCS[C@H](SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
SMILES	CACTVS	3.385	CN(C)C(=O)CCS[CH](SCCC(O)=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)CCS[C@@H](c1cccc(c1)/C=C/c2ccc3ccc(cc3n2)Cl)SCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)CCSC(c1cccc(c1)C=Cc2ccc3ccc(cc3n2)Cl)SCCC(=O)O

Chemical Database Mapping