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Summary Geometry Related PDB entries

71P

Summary

Name:	~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide
Formula:	C22 H25 N O5 S
Formal charge:	0
Formula weight:	415.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	CMEGANPVAXDBPL-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
SMILES	CACTVS	3.385	COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.5	CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

218853

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