ISDA: 9TKT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWN

IUPAC Name: 3-[(1~{S})-1-azanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]carbonylbenzenesulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)N1CCC2(CC1)Cc1ccccc1C2

InChI: InChI=1S/C20H21NO/c22-19(16-6-2-1-3-7-16)21-12-10-20(11-13-21)14-17-8-4-5-9-18(17)15-20/h1-9H,10-15H2

InChI Key: XJULPKNQWQXUHV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H22 N2 O4 S

Molecular weight: 386.465

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[(1~{S})-1-azanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]carbonylbenzenesulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22N2O4S/c21-18-17-7-2-1-4-15(17)13-20(18)8-10-22(11-9-20)19(23)14-5-3-6-16(12-14)27(24,25)26/h1-7,12,18H,8-11,13,21H2,(H,24,25,26)/t18-/m1/s1
InChIKey	InChI	1.06	IBCLIJFSBZWNPM-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1c2ccccc2CC13CCN(CC3)C(=O)c4cccc(c4)[S](O)(=O)=O
SMILES	CACTVS	3.385	N[CH]1c2ccccc2CC13CCN(CC3)C(=O)c4cccc(c4)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC3([C@@H]2N)CCN(CC3)C(=O)c4cccc(c4)S(=O)(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC3(C2N)CCN(CC3)C(=O)c4cccc(c4)S(=O)(=O)O