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Summary Geometry Related PDB entries

QGU

Summary

Name:	[6-fluoranyl-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-bis(oxidanylidene)-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone
Formula:	C26 H27 F N4 O5 S
Formal charge:	0
Formula weight:	526.58 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[6-fluoranyl-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-bis(oxidanylidene)-4~{H}-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2
InChIKey	InChI	1.06	NFHSJYKXENYICE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc2c3n(nc(C(=O)N4CCOCC4)c3C[S](=O)(=O)c12)c5ccc(CN6CCOCC6)cc5
SMILES	CACTVS	3.385	Fc1cccc2c3n(nc(C(=O)N4CCOCC4)c3C[S](=O)(=O)c12)c5ccc(CN6CCOCC6)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc-2c(c(c1)F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)c5ccc(cc5)CN6CCOCC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc-2c(c(c1)F)S(=O)(=O)Cc3c2n(nc3C(=O)N4CCOCC4)c5ccc(cc5)CN6CCOCC6

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