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Summary Geometry Related PDB entries

9SV

Summary

Name:	2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
Synonyms:	BOUND FORM
Formula:	C21 H20 N2 O2 S
Formal charge:	0
Formula weight:	364.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
OpenEye OEToolkits	2.0.6	2-(4-methylpiperazin-1-yl)-3-phenylsulfanyl-naphthalene-1,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C
InChI	InChI	1.03	InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKey	InChI	1.03	MJTBKNZEOWNOFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
SMILES	CACTVS	3.385	CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4

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