ISDA: 9MKF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BMB

IUPAC Name: 1-[(4S)-1-(furan-2-sulfonyl)-1,2,3,4-tetrahydroquinolin-4-yl]cyclopropane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccco1)N1CC[C@H](C2CC2)c2ccccc21

InChI: InChI=1S/C16H17NO3S/c18-21(19,16-6-3-11-20-16)17-10-9-13(12-7-8-12)14-4-1-2-5-15(14)17/h1-6,11-13H,7-10H2/t13-/m1/s1

InChI Key: CXEMVGRNCRHCHE-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C17 H17 N O5 S

Molecular weight: 347.386

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(4S)-1-(furan-2-sulfonyl)-1,2,3,4-tetrahydroquinolin-4-yl]cyclopropane-1-carboxylic acid
OpenEye OEToolkits	3.1.0.0	1-[(4~{S})-1-(furan-2-ylsulfonyl)-3,4-dihydro-2~{H}-quinolin-4-yl]cyclopropane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(N1CCC(c2ccccc12)C1(CC1)C(=O)O)c1ccco1
InChI	InChI	1.06	InChI=1S/C17H17NO5S/c19-16(20)17(8-9-17)13-7-10-18(14-5-2-1-4-12(13)14)24(21,22)15-6-3-11-23-15/h1-6,11,13H,7-10H2,(H,19,20)/t13-/m0/s1
InChIKey	InChI	1.06	KKMWQNUONHUDFY-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CC1)[C@H]2CCN(c3ccccc23)[S](=O)(=O)c4occc4
SMILES	CACTVS	3.385	OC(=O)C1(CC1)[CH]2CCN(c3ccccc23)[S](=O)(=O)c4occc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)[C@H](CCN2S(=O)(=O)c3ccco3)C4(CC4)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(CCN2S(=O)(=O)c3ccco3)C4(CC4)C(=O)O