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Summary Geometry Related PDB entries

CIJ

Summary

Name:	2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
Formula:	C15 H9 Cl F N O4
Formal charge:	0
Formula weight:	321.688 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	1.9.2	2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-4,5-bis(oxidanyl)isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1Cl)CN3C(=O)c2ccc(O)c(O)c2C3=O
InChI	InChI	1.03	InChI=1S/C15H9ClFNO4/c16-9-5-7(1-3-10(9)17)6-18-14(21)8-2-4-11(19)13(20)12(8)15(18)22/h1-5,19-20H,6H2
InChIKey	InChI	1.03	RZMMKEUISXPWCN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
SMILES	CACTVS	3.385	Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O)Cl)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O)Cl)F

227344

數據於2024-11-13公開中

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