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Summary Geometry Related PDB entries

XJI

Summary

Name:	(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
Formula:	C19 H14 Cl2 F2 N4 O2
Formal charge:	0
Formula weight:	439.243 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-3-(4-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F
InChI	InChI	1.06	InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
InChIKey	InChI	1.06	IPDMIUDPUBUHSU-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)C[C@H](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
SMILES	CACTVS	3.385	NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]nc2c3ccc(cc3F)Cl)Cl)F

226707

数据于2024-10-30公开中

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