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Summary Geometry Related PDB entries

QHM

Summary

Name:	hycanthone
Synonyms:	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
Formula:	C20 H24 N2 O2 S
Formal charge:	0
Formula weight:	356.482 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
OpenEye OEToolkits	2.0.7	1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
InChI	InChI	1.03	InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
InChIKey	InChI	1.03	MFZWMTSUNYWVBU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12
SMILES	CACTVS	3.385	CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO

225399

건을2024-09-25부터공개중

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