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Summary Geometry Related PDB entries

49C

Summary

Name:	(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
Formula:	C19 H15 Cl O3 S
Formal charge:	0
Formula weight:	358.839 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
OpenEye OEToolkits	1.7.6	(3R)-5'-(2-chlorophenyl)sulfanyl-4'-oxidanyl-spiro[1,2-dihydroindene-3,2'-3H-pyran]-6'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccccc4SC1=C(O)CC3(OC1=O)c2ccccc2CC3
InChI	InChI	1.03	InChI=1S/C19H15ClO3S/c20-14-7-3-4-8-16(14)24-17-15(21)11-19(23-18(17)22)10-9-12-5-1-2-6-13(12)19/h1-8,21H,9-11H2/t19-/m1/s1
InChIKey	InChI	1.03	RBPDUTMGGGWCRQ-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C@]3(CCc4ccccc34)C1
SMILES	CACTVS	3.385	OC1=C(Sc2ccccc2Cl)C(=O)O[C]3(CCc4ccccc34)C1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CC[C@@]23CC(=C(C(=O)O3)Sc4ccccc4Cl)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CCC23CC(=C(C(=O)O3)Sc4ccccc4Cl)O

227344

건을2024-11-13부터공개중

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