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Summary Geometry Related PDB entries

FXB

Summary

Name:	5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
Formula:	C21 H21 N O3
Formal charge:	0
Formula weight:	335.396 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H21NO3/c1-4-11-25-16-10-5-7-13-17(16)20-19(21(13)24)18-14(22(20)12(2)3)8-6-9-15(18)23/h4-5,7,10,12H,1,6,8-9,11H2,2-3H3
InChIKey	InChI	1.03	SPPQIWGQWJYZTO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13
SMILES	CACTVS	3.385	CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C)c4c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c3c1-c4c(cccc4OCC=C)C3=O)C(=O)CCC2
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(c3c1-c4c(cccc4OCC=C)C3=O)C(=O)CCC2

223532

數據於2024-08-07公開中

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