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Summary Geometry Related PDB entries

GJQ

Summary

Name:	(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine
Formula:	C15 H12 Cl2 N6 O2
Formal charge:	0
Formula weight:	379.201 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H12Cl2N6O2/c16-11-6-5-10(7-12(11)17)22-13(20-14(18)21-15(22)19)8-1-3-9(4-2-8)23(24)25/h1-7,13H,(H4,18,19,20,21)/t13-/m1/s1
InChIKey	InChI	1.03	GMVZOQXAUORTLW-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=N[C@H](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
SMILES	CACTVS	3.385	NC1=N[CH](N(C(=N1)N)c2ccc(Cl)c(Cl)c2)c3ccc(cc3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-]

222624

数据于2024-07-17公开中

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