{"@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/IARIVDQPXIQGSO-UHFFFAOYSA-N/"}],"@id":"https://scidata.unf.edu/facet/00005886","generatedAt":"2022-12-10 02:07:34.452677","version":2,"@graph":{"@id":"https://scidata.unf.edu/tranche/chalklab/chemtwin/IARIVDQPXIQGSO-UHFFFAOYSA-N/","@type":"sdo:scidataFramework","uid":"chalklab_chemtwin_IARIVDQPXIQGSO-UHFFFAOYSA-N","title":"SciData JSON-LD chemical twin file for 2,6-dioctylpyridine","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/IARIVDQPXIQGSO-UHFFFAOYSA-N.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_25555","obo:CHEBI_27594","obo:CHEBI_49637"],"scidata":{"@id":"scidata","@type":"sdo:scientificData","discipline":"w3i:Chemistry","system":{"@id":"system/","@type":"sdo:system","facets":[{"@id":"substance/1/","@type":"sdo:substance","name":"2,6-dioctylpyridine","iupacname":"2,6-dioctylpyridine","formula":"C21H37N","molweight":303.5,"monoisotopicmass":303.293,"identifiers":{"@id":"identifier/","@type":"obo:IAO_0000578","inchi":"InChI=1S/C21H37N/c1-3-5-7-9-11-13-16-20-18-15-19-21(22-20)17-14-12-10-8-6-4-2/h15,18-19H,3-14,16-17H2,1-2H3","inchikey":"IARIVDQPXIQGSO-UHFFFAOYSA-N","csmiles":"CCCCCCCCC1=CC=CC(CCCCCCCC)=N1","ismiles":"CCCCCCCCc1cccc(CCCCCCCC)n1","pubchem":"21998522"},"descriptors":{"@id":"descriptor/","@type":"ss:CHEMINF_000123","heavy_atom":"22","atom_chiral":"0","bond_chiral":"0","isotope_atom":"0","h_bond_acceptor":"1","h_bond_donor":"0","rotatable_bond":"14","covalent_unit":"1","tautomers":"-1","aromatic_rings":"1","atccode":[],"chemont":["CHEMONTID:0000000","CHEMONTID:0000002","CHEMONTID:0000089","CHEMONTID:0000089","CHEMONTID:0000278","CHEMONTID:0004139","CHEMONTID:0004144","CHEMONTID:0004150"]},"molgraph":{"@id":"molgraph/","@type":"ss:CHEMINF_000022","elements":[{"@id":"element/1/","@type":"obo:NCIT_C1940","name":"Nitrogen","element":"obo:CHEBI_25555"},{"@id":"element/2/","@type":"obo:NCIT_C1940","name":"Carbon","element":"obo:CHEBI_27594"},{"@id":"element/3/","@type":"obo:NCIT_C1940","name":"Hydrogen","element":"obo:CHEBI_49637"}],"atoms":[{"@id":"atom/1/","@type":"obo:CHEBI_33250","element":"element/1/","xcoord":"9.7942","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/2/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"13.2583","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/3/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"6.3301","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/4/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"14.1244","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/5/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"5.4641","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/6/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"12.3923","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/7/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"7.1962","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/8/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"14.9904","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/9/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"4.5981","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/10/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"11.5263","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/11/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"8.0622","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/12/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"15.8564","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/13/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"3.7320","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/14/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"10.6603","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/15/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"8.9282","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/16/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"16.7224","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/17/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"2.8660","ycoord":"-1.0000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/18/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"10.6603","ycoord":"0.5000","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/19/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"8.9282","ycoord":"0.5000","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/20/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"17.5885","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/21/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"2.0000","ycoord":"-0.5000","zcoord":"0.0000","singlebonds":4},{"@id":"atom/22/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"9.7942","ycoord":"1.0000","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/23/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"12.8598","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/24/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"13.6569","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/25/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"5.9316","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/26/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"6.7287","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/27/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"14.5229","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/28/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"13.7258","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/29/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"5.8626","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/30/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"5.0656","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/31/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"12.7908","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/32/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"11.9938","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/33/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.5947","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/34/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"6.7976","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/35/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"14.5919","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/36/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"15.3889","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/37/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"4.1996","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/38/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"4.9966","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/39/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"11.1278","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/40/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"11.9248","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/41/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.6636","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/42/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"8.4607","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/43/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"16.2549","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/44/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"15.4579","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/45/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"4.1306","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/46/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"3.3335","ycoord":"-0.0251","zcoord":"0.0000","singlebonds":1},{"@id":"atom/47/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"16.3239","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/48/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"17.1210","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/49/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"2.4675","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/50/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"3.2646","ycoord":"-1.4750","zcoord":"0.0000","singlebonds":1},{"@id":"atom/51/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"11.1972","ycoord":"0.8100","zcoord":"0.0000","singlebonds":1},{"@id":"atom/52/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"8.3913","ycoord":"0.8100","zcoord":"0.0000","singlebonds":1},{"@id":"atom/53/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"17.8985","ycoord":"-1.0369","zcoord":"0.0000","singlebonds":1},{"@id":"atom/54/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"18.1254","ycoord":"-0.1900","zcoord":"0.0000","singlebonds":1},{"@id":"atom/55/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"17.2785","ycoord":"0.0369","zcoord":"0.0000","singlebonds":1},{"@id":"atom/56/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"2.3100","ycoord":"0.0369","zcoord":"0.0000","singlebonds":1},{"@id":"atom/57/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"1.4631","ycoord":"-0.1900","zcoord":"0.0000","singlebonds":1},{"@id":"atom/58/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"1.6900","ycoord":"-1.0369","zcoord":"0.0000","singlebonds":1},{"@id":"atom/59/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.7942","ycoord":"1.6200","zcoord":"0.0000","singlebonds":1}],"bonds":[{"@id":"bond/1/","@type":"ss:SIO_011118","order":"2","atoms":["atom/1/","atom/14/"]},{"@id":"bond/2/","@type":"ss:SIO_011118","order":"1","atoms":["atom/1/","atom/15/"]},{"@id":"bond/3/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/4/"]},{"@id":"bond/4/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/6/"]},{"@id":"bond/5/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/23/"]},{"@id":"bond/6/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/24/"]},{"@id":"bond/7/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/5/"]},{"@id":"bond/8/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/7/"]},{"@id":"bond/9/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/25/"]},{"@id":"bond/10/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/26/"]},{"@id":"bond/11/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/8/"]},{"@id":"bond/12/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/27/"]},{"@id":"bond/13/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/28/"]},{"@id":"bond/14/","@type":"ss:SIO_011118","order":"1","atoms":["atom/5/","atom/9/"]},{"@id":"bond/15/","@type":"ss:SIO_011118","order":"1","atoms":["atom/5/","atom/29/"]},{"@id":"bond/16/","@type":"ss:SIO_011118","order":"1","atoms":["atom/5/","atom/30/"]},{"@id":"bond/17/","@type":"ss:SIO_011118","order":"1","atoms":["atom/6/","atom/10/"]},{"@id":"bond/18/","@type":"ss:SIO_011118","order":"1","atoms":["atom/6/","atom/31/"]},{"@id":"bond/19/","@type":"ss:SIO_011118","order":"1","atoms":["atom/6/","atom/32/"]},{"@id":"bond/20/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/11/"]},{"@id":"bond/21/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/33/"]},{"@id":"bond/22/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/34/"]},{"@id":"bond/23/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/12/"]},{"@id":"bond/24/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/35/"]},{"@id":"bond/25/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/36/"]},{"@id":"bond/26/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/13/"]},{"@id":"bond/27/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/37/"]},{"@id":"bond/28/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/38/"]},{"@id":"bond/29/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/14/"]},{"@id":"bond/30/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/39/"]},{"@id":"bond/31/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/40/"]},{"@id":"bond/32/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/15/"]},{"@id":"bond/33/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/41/"]},{"@id":"bond/34/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/42/"]},{"@id":"bond/35/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/16/"]},{"@id":"bond/36/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/43/"]},{"@id":"bond/37/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/44/"]},{"@id":"bond/38/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/17/"]},{"@id":"bond/39/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/45/"]},{"@id":"bond/40/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/46/"]},{"@id":"bond/41/","@type":"ss:SIO_011118","order":"1","atoms":["atom/14/","atom/18/"]},{"@id":"bond/42/","@type":"ss:SIO_011118","order":"2","atoms":["atom/15/","atom/19/"]},{"@id":"bond/43/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/20/"]},{"@id":"bond/44/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/47/"]},{"@id":"bond/45/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/48/"]},{"@id":"bond/46/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/21/"]},{"@id":"bond/47/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/49/"]},{"@id":"bond/48/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/50/"]},{"@id":"bond/49/","@type":"ss:SIO_011118","order":"2","atoms":["atom/18/","atom/22/"]},{"@id":"bond/50/","@type":"ss:SIO_011118","order":"1","atoms":["atom/18/","atom/51/"]},{"@id":"bond/51/","@type":"ss:SIO_011118","order":"1","atoms":["atom/19/","atom/22/"]},{"@id":"bond/52/","@type":"ss:SIO_011118","order":"1","atoms":["atom/19/","atom/52/"]},{"@id":"bond/53/","@type":"ss:SIO_011118","order":"1","atoms":["atom/20/","atom/53/"]},{"@id":"bond/54/","@type":"ss:SIO_011118","order":"1","atoms":["atom/20/","atom/54/"]},{"@id":"bond/55/","@type":"ss:SIO_011118","order":"1","atoms":["atom/20/","atom/55/"]},{"@id":"bond/56/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/56/"]},{"@id":"bond/57/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/57/"]},{"@id":"bond/58/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/58/"]},{"@id":"bond/59/","@type":"ss:SIO_011118","order":"1","atoms":["atom/22/","atom/59/"]}]}}]}},"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/"}]}}