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Summary Geometry Related PDB entries

2D7

Summary

Name:	N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
Formula:	C18 H14 Cl N3 O4
Formal charge:	0
Formula weight:	371.774 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	1.5.0	3-(5-chloro-2,4-dihydroxy-phenyl)-N-(4-ethanoylphenyl)-2H-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1ccc(cc1)NC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2)C
SMILES_CANONICAL	CACTVS	3.341	CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
SMILES	CACTVS	3.341	CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl
InChI	InChI	1.03	InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
InChIKey	InChI	1.03	BTTFXKUTBNGQTP-UHFFFAOYSA-N

218853

數據於2024-04-24公開中

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