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Summary Geometry Related PDB entries

AN9

Summary

Name:	1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DIONE
Formula:	C28 H36 N4 O4
Formal charge:	0
Formula weight:	492.61 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N,N'-(9,10-dioxo-9,10-dihydroanthracene-1,5-diyl)bis[3-(diethylamino)propanamide] (non-preferred name)
OpenEye OEToolkits	1.5.0	3-diethylamino-N-[5-(3-diethylaminopropanoylamino)-9,10-dioxo-anthracen-1-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc3c2C(=O)c1cccc(c1C(=O)c2ccc3)NC(=O)CCN(CC)CC)CCN(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)CCC(=O)Nc1cccc2C(=O)c3c(NC(=O)CCN(CC)CC)cccc3C(=O)c12
SMILES	CACTVS	3.341	CCN(CC)CCC(=O)Nc1cccc2C(=O)c3c(NC(=O)CCN(CC)CC)cccc3C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c3cccc(c3C2=O)NC(=O)CCN(CC)CC
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c3cccc(c3C2=O)NC(=O)CCN(CC)CC
InChI	InChI	1.03	InChI=1S/C28H36N4O4/c1-5-31(6-2)17-15-23(33)29-21-13-9-11-19-25(21)27(35)20-12-10-14-22(26(20)28(19)36)30-24(34)16-18-32(7-3)8-4/h9-14H,5-8,15-18H2,1-4H3,(H,29,33)(H,30,34)
InChIKey	InChI	1.03	VJLWMFJSEUYNRS-UHFFFAOYSA-N

222415

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