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Summary Geometry Related PDB entries

2VI

Summary

Name:	5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
Formula:	C23 H23 Cl F2 N2 O3
Formal charge:	0
Formula weight:	448.89 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H23ClF2N2O3/c1-30-12-2-10-28-11-9-16-18(13-14-3-5-15(24)6-4-14)27-21-19(31-23(25)26)8-7-17(20(16)21)22(28)29/h3-8,23,27H,2,9-13H2,1H3
InChIKey	InChI	1.03	JQPOHKBQWZJSLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24
SMILES	CACTVS	3.385	COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COCCCN1CCc2c([nH]c3c2c(ccc3OC(F)F)C1=O)Cc4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.7	COCCCN1CCc2c([nH]c3c2c(ccc3OC(F)F)C1=O)Cc4ccc(cc4)Cl

227344

數據於2024-11-13公開中

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