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Summary Geometry Related PDB entries

33R

Summary

Name:	(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
Formula:	C18 H12 Cl2 N4 O4 S
Formal charge:	0
Formula weight:	451.283 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OpenEye OEToolkits	1.9.2	(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=N(=O)c1ccccc1CC(=N/Nc2nc(cs2)c3ccc(Cl)c(Cl)c3)\C(=O)O
InChI	InChI	1.03	InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+
InChIKey	InChI	1.03	KFRKRECSIYXARE-HYARGMPZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C(/Cc1ccccc1[N](=O)=O)=N/Nc2scc(n2)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(c(c3)Cl)Cl)/C(=O)O)N(=O)=O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)O)N(=O)=O

222415

数据于2024-07-10公开中

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