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Summary Geometry Related PDB entries

GA9

Summary

Name:	3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE
Synonyms:	4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN
Formula:	C24 H13 Br2 Cl O4
Formal charge:	0
Formula weight:	560.619 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3,3-bis(3-bromo-4-hydroxyphenyl)-7-chloro-1H,3H-benzo[de]isochromen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1c(O)ccc(c1)C4(OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(Br)c5
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
SMILES	CACTVS	3.341	Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl
InChI	InChI	1.03	InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
InChIKey	InChI	1.03	GFGZCXHXQCQRFP-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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