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Summary Geometry Related PDB entries

9ST

Summary

Name:	4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
Formula:	C17 H21 Br N4 O
Formal charge:	0
Formula weight:	377.279 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-bromanyl-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKey	InChI	1.03	VZAFGXCWAWRULT-UONOGXRCSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
SMILES	CACTVS	3.385	CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3

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