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Summary Geometry Related PDB entries

K1I

Summary

Name:	3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
Formula:	C21 H14 F2 N4 O5 S
Formal charge:	0
Formula weight:	472.421 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cccc2OC(F)(F)Oc12
InChI	InChI	1.03	InChI=1S/C21H14F2N4O5S/c1-33(29,30)14-5-2-4-13(12-14)26-11-9-17(28)19(25-26)15-8-10-24-27(15)16-6-3-7-18-20(16)32-21(22,23)31-18/h2-12H,1H3
InChIKey	InChI	1.03	AXMCJHYRGLVVQS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5OC(F)(F)Oc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5c4OC(O5)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cccc5c4OC(O5)(F)F

250059

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