{"@context":["https://stuchalk.github.io/scidata/contexts/scidata.jsonld","https://stuchalk.github.io/scidata/contexts/chemtwin.jsonld",{"sdo":"https://stuchalk.github.io/scidata/ontology/scidata.owl#","obo":"http://purl.obolibrary.org/obo/","ss":"http://semanticscience.org/resource/","atc":"http://purl.bioontology.org/ontology/ATC/","w3i":"https://w3id.org/skgo/modsci#"},{"@base":"https://scidata.unf.edu/tranche/chalklab/chemtwin/CCQGNUOPEAPFEP-UHFFFAOYSA-J/"}],"@id":"https://scidata.unf.edu/facet/00009973","generatedAt":"2022-12-10 23:50:56.795590","version":2,"@graph":{"@id":"https://scidata.unf.edu/tranche/chalklab/chemtwin/CCQGNUOPEAPFEP-UHFFFAOYSA-J/","@type":"sdo:scidataFramework","uid":"chalklab_chemtwin_CCQGNUOPEAPFEP-UHFFFAOYSA-J","title":"SciData JSON-LD chemical twin file for zirconium(2+);tetrafluoride","authors":[{"@id":"author/1/","@type":"dc:author","name":"Stuart Chalk","orcid":"0000-0002-0703-7776"}],"description":"Metadata, identifiers, descriptors and molecular graph about a chemical substance","publisher":"Chalk Research Laboratory, University of North Florida","version":"1.1","keywords":["chemical twin","digital twin","chemical substance"],"permalink":"https://scidata.unf.edu/tranche/chalklab/chemtwin/CCQGNUOPEAPFEP-UHFFFAOYSA-J.jsonld","toc":["sdo:scientificData","sdo:system","sdo:compound","dc:source","dc:rights"],"ids":["obo:IAO_0000578","ss:CHEMINF_000123","ss:CHEMINF_000022","obo:NCIT_C1940","obo:CHEBI_25555","ss:SIO_011118","obo:CHEBI_33342","obo:CHEBI_24061"],"scidata":{"@id":"scidata","@type":"sdo:scientificData","discipline":"w3i:Chemistry","system":{"@id":"system/","@type":"sdo:system","facets":[{"@id":"substance/1/","@type":"sdo:substance","name":"zirconium(2+);tetrafluoride","iupacname":"zirconium(2+);tetrafluoride","formula":"F4Zr2","molweight":258.44,"monoisotopicmass":255.803,"identifiers":{"@id":"identifier/","@type":"obo:IAO_0000578","inchi":"InChI=1S/4FH.2Zr/h4*1H;;/q;;;;2*+2/p-4","inchikey":"CCQGNUOPEAPFEP-UHFFFAOYSA-J","csmiles":"[F-].[F-].[F-].[F-].[Zr++].[Zr++]","ismiles":"[F-].[F-].[F-].[F-].[Zr+2].[Zr+2]","pubchem":"21115817"},"descriptors":{"@id":"descriptor/","@type":"ss:CHEMINF_000123","heavy_atom":"6","atom_chiral":"0","bond_chiral":"0","isotope_atom":"0","h_bond_acceptor":"4","h_bond_donor":"0","rotatable_bond":"0","covalent_unit":"6","tautomers":"-1","aromatic_rings":[],"atccode":[],"chemont":["CHEMONTID:0000001","CHEMONTID:0000424","CHEMONTID:0000443","CHEMONTID:0000589","CHEMONTID:0000589","CHEMONTID:0003866"]},"molgraph":{"@id":"molgraph/","@type":"ss:CHEMINF_000022","elements":[{"@id":"element/1/","@type":"obo:NCIT_C1940","name":"Zirconium","element":"obo:CHEBI_33342"},{"@id":"element/2/","@type":"obo:NCIT_C1940","name":"Fluorine","element":"obo:CHEBI_24061"}],"atoms":[{"@id":"atom/1/","@type":"obo:CHEBI_33250","element":"element/1/","xcoord":"0.8660","ycoord":"0.0000","zcoord":"0.0000","charge":"2"},{"@id":"atom/2/","@type":"obo:CHEBI_33250","element":"element/1/","xcoord":"0.8660","ycoord":"2.5000","zcoord":"0.0000","charge":"2"},{"@id":"atom/3/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"1.7320","ycoord":"0.5000","zcoord":"0.0000","charge":"-1"},{"@id":"atom/4/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"0.0000","ycoord":"0.5000","zcoord":"0.0000","charge":"-1"},{"@id":"atom/5/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"1.7320","ycoord":"3.0000","zcoord":"0.0000","charge":"-1"},{"@id":"atom/6/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"0.0000","ycoord":"3.0000","zcoord":"0.0000","charge":"-1"}],"bonds":[]}}]}},"sources":[{"@id":"source/1/","@type":"dc:source","title":"Chalk Research Group - SciData JSON-LD","url":"https://scidata.unf.edu"}],"rights":[{"@id":"rights/1/","@type":"dc:rights","holder":"Chalk Research Group - University of North Florida","license":"https://creativecommons.org/licenses/by-nc/4.0/"}]}}