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Summary Geometry Related PDB entries

580

Summary

Name:	3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE
Formula:	C18 H16 F N3
Formal charge:	0
Formula weight:	293.338 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
OpenEye OEToolkits	1.5.0	3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4
SMILES_CANONICAL	CACTVS	3.341	Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4
SMILES	CACTVS	3.341	Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F
InChI	InChI	1.03	InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
InChIKey	InChI	1.03	NBDZLUOYAAVYHF-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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