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Summary Geometry Related PDB entries

SJQ

Summary

Name:	4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one
Formula:	C15 H19 Cl F2 N4 O2
Formal charge:	0
Formula weight:	360.787 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H19ClF2N4O2/c16-13-11(7-19-20-14(13)24)21-5-6-22(12(23)9-21)8-10-1-3-15(17,18)4-2-10/h7,10H,1-6,8-9H2,(H,20,24)
InChIKey	InChI	1.03	GVYMARZIBMLWCR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
SMILES	CACTVS	3.385	FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)(F)F

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PDB entries from 2024-07-17

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