{"@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/JAQSBCZWUVWMOU-UHFFFAOYSA-N/"}],"@id":"https://scidata.unf.edu/facet/00005618","generatedAt":"2022-12-10 00:35:56.541838","version":2,"@graph":{"@id":"https://scidata.unf.edu/tranche/chalklab/chemtwin/JAQSBCZWUVWMOU-UHFFFAOYSA-N/","@type":"sdo:scidataFramework","uid":"chalklab_chemtwin_JAQSBCZWUVWMOU-UHFFFAOYSA-N","title":"SciData JSON-LD chemical twin file for 5-[3-(6-methoxypyridin-3-yl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one","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/JAQSBCZWUVWMOU-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_25805","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":"5-[3-(6-methoxypyridin-3-yl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one","iupacname":"5-[3-(6-methoxypyridin-3-yl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one","formula":"C20H19N3O3","molweight":349.4,"monoisotopicmass":349.143,"identifiers":{"@id":"identifier/","@type":"obo:IAO_0000578","inchi":"InChI=1S/C20H19N3O3/c1-12(2)23-11-15-8-13(4-6-16(15)20(23)24)18-9-17(22-26-18)14-5-7-19(25-3)21-10-14/h4-10,12H,11H2,1-3H3","inchikey":"JAQSBCZWUVWMOU-UHFFFAOYSA-N","csmiles":"COc1ccc(cn1)-c1cc(on1)-c1ccc2C(=O)N(Cc2c1)C(C)C","ismiles":"COc1ccc(-c2cc(-c3ccc4c(c3)CN(C(C)C)C4=O)on2)cn1","pubchem":"118727349"},"descriptors":{"@id":"descriptor/","@type":"ss:CHEMINF_000123","heavy_atom":"26","atom_chiral":"0","bond_chiral":"0","isotope_atom":"0","h_bond_acceptor":"5","h_bond_donor":"0","rotatable_bond":"4","covalent_unit":"1","tautomers":"-1","aromatic_rings":"3","atccode":[],"chemont":["CHEMONTID:0000000","CHEMONTID:0000002","CHEMONTID:0001819","CHEMONTID:0002496","CHEMONTID:0001820","CHEMONTID:0000081","CHEMONTID:0000089","CHEMONTID:0000127","CHEMONTID:0000128","CHEMONTID:0000160","CHEMONTID:0000278","CHEMONTID:0001664","CHEMONTID:0002448","CHEMONTID:0003940","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0004144","CHEMONTID:0004150","CHEMONTID:0004557"]},"molgraph":{"@id":"molgraph/","@type":"ss:CHEMINF_000022","elements":[{"@id":"element/1/","@type":"obo:NCIT_C1940","name":"Oxygen","element":"obo:CHEBI_25805"},{"@id":"element/2/","@type":"obo:NCIT_C1940","name":"Nitrogen","element":"obo:CHEBI_25555"},{"@id":"element/3/","@type":"obo:NCIT_C1940","name":"Carbon","element":"obo:CHEBI_27594"},{"@id":"element/4/","@type":"obo:NCIT_C1940","name":"Hydrogen","element":"obo:CHEBI_49637"}],"atoms":[{"@id":"atom/1/","@type":"obo:CHEBI_33250","element":"element/1/","xcoord":"12.0035","ycoord":"1.9788","zcoord":"0.0000","doublebonds":1},{"@id":"atom/2/","@type":"obo:CHEBI_33250","element":"element/1/","xcoord":"8.0440","ycoord":"-1.7709","zcoord":"0.0000","singlebonds":2},{"@id":"atom/3/","@type":"obo:CHEBI_33250","element":"element/1/","xcoord":"2.5878","ycoord":"-0.6947","zcoord":"0.0000","singlebonds":2},{"@id":"atom/4/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"12.2765","ycoord":"0.2236","zcoord":"0.0000","singlebonds":3},{"@id":"atom/5/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"7.0659","ycoord":"-1.9788","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/6/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"4.1701","ycoord":"0.0098","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/7/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"11.6928","ycoord":"-0.5811","zcoord":"0.0000","singlebonds":4},{"@id":"atom/8/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"13.2765","ycoord":"0.2236","zcoord":"0.0000","singlebonds":4},{"@id":"atom/9/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"10.7466","ycoord":"-0.2764","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/10/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"10.7466","ycoord":"0.7236","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/11/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"11.6928","ycoord":"1.0283","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/12/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.8806","ycoord":"-0.7764","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/13/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"13.7765","ycoord":"-0.6424","zcoord":"0.0000","singlebonds":4},{"@id":"atom/14/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"13.7765","ycoord":"1.0896","zcoord":"0.0000","singlebonds":4},{"@id":"atom/15/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.8806","ycoord":"1.2236","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/16/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.0146","ycoord":"-0.2764","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/17/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.0146","ycoord":"0.7236","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/18/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"8.1486","ycoord":"-0.7764","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/19/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.2350","ycoord":"-0.3697","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/20/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"6.5659","ycoord":"-1.1128","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/21/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"5.5714","ycoord":"-1.0083","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/22/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"4.9836","ycoord":"-1.8173","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/23/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"5.1646","ycoord":"-0.0947","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/24/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"3.9890","ycoord":"-1.7128","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/25/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"3.5823","ycoord":"-0.7992","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/26/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"2.0000","ycoord":"-1.5037","zcoord":"0.0000","singlebonds":4},{"@id":"atom/27/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"11.4418","ycoord":"-1.1480","zcoord":"0.0000","singlebonds":1},{"@id":"atom/28/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"12.2302","ycoord":"-0.8904","zcoord":"0.0000","singlebonds":1},{"@id":"atom/29/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"12.9665","ycoord":"0.7605","zcoord":"0.0000","singlebonds":1},{"@id":"atom/30/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"9.8806","ycoord":"-1.3964","zcoord":"0.0000","singlebonds":1},{"@id":"atom/31/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"13.2395","ycoord":"-0.9524","zcoord":"0.0000","singlebonds":1},{"@id":"atom/32/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"14.0865","ycoord":"-1.1794","zcoord":"0.0000","singlebonds":1},{"@id":"atom/33/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"14.3134","ycoord":"-0.3324","zcoord":"0.0000","singlebonds":1},{"@id":"atom/34/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"14.3134","ycoord":"0.7796","zcoord":"0.0000","singlebonds":1},{"@id":"atom/35/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"14.0865","ycoord":"1.6266","zcoord":"0.0000","singlebonds":1},{"@id":"atom/36/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"13.2395","ycoord":"1.3996","zcoord":"0.0000","singlebonds":1},{"@id":"atom/37/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"9.8806","ycoord":"1.8436","zcoord":"0.0000","singlebonds":1},{"@id":"atom/38/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"8.4776","ycoord":"1.0336","zcoord":"0.0000","singlebonds":1},{"@id":"atom/39/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"7.1061","ycoord":"0.2368","zcoord":"0.0000","singlebonds":1},{"@id":"atom/40/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"5.2357","ycoord":"-2.3837","zcoord":"0.0000","singlebonds":1},{"@id":"atom/41/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"5.5290","ycoord":"0.4068","zcoord":"0.0000","singlebonds":1},{"@id":"atom/42/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"3.6246","ycoord":"-2.2144","zcoord":"0.0000","singlebonds":1},{"@id":"atom/43/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"1.4984","ycoord":"-1.1393","zcoord":"0.0000","singlebonds":1},{"@id":"atom/44/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"1.6356","ycoord":"-2.0053","zcoord":"0.0000","singlebonds":1},{"@id":"atom/45/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"2.5016","ycoord":"-1.8682","zcoord":"0.0000","singlebonds":1}],"bonds":[{"@id":"bond/1/","@type":"ss:SIO_011118","order":"2","atoms":["atom/1/","atom/11/"]},{"@id":"bond/2/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/5/"]},{"@id":"bond/3/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/18/"]},{"@id":"bond/4/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/25/"]},{"@id":"bond/5/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/26/"]},{"@id":"bond/6/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/7/"]},{"@id":"bond/7/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/8/"]},{"@id":"bond/8/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/11/"]},{"@id":"bond/9/","@type":"ss:SIO_011118","order":"2","atoms":["atom/5/","atom/20/"]},{"@id":"bond/10/","@type":"ss:SIO_011118","order":"1","atoms":["atom/6/","atom/23/"]},{"@id":"bond/11/","@type":"ss:SIO_011118","order":"2","atoms":["atom/6/","atom/25/"]},{"@id":"bond/12/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/9/"]},{"@id":"bond/13/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/27/"]},{"@id":"bond/14/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/28/"]},{"@id":"bond/15/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/13/"]},{"@id":"bond/16/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/14/"]},{"@id":"bond/17/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/29/"]},{"@id":"bond/18/","@type":"ss:SIO_011118","order":"2","atoms":["atom/9/","atom/10/"]},{"@id":"bond/19/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/12/"]},{"@id":"bond/20/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/11/"]},{"@id":"bond/21/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/15/"]},{"@id":"bond/22/","@type":"ss:SIO_011118","order":"2","atoms":["atom/12/","atom/16/"]},{"@id":"bond/23/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/30/"]},{"@id":"bond/24/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/31/"]},{"@id":"bond/25/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/32/"]},{"@id":"bond/26/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/33/"]},{"@id":"bond/27/","@type":"ss:SIO_011118","order":"1","atoms":["atom/14/","atom/34/"]},{"@id":"bond/28/","@type":"ss:SIO_011118","order":"1","atoms":["atom/14/","atom/35/"]},{"@id":"bond/29/","@type":"ss:SIO_011118","order":"1","atoms":["atom/14/","atom/36/"]},{"@id":"bond/30/","@type":"ss:SIO_011118","order":"2","atoms":["atom/15/","atom/17/"]},{"@id":"bond/31/","@type":"ss:SIO_011118","order":"1","atoms":["atom/15/","atom/37/"]},{"@id":"bond/32/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/17/"]},{"@id":"bond/33/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/18/"]},{"@id":"bond/34/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/38/"]},{"@id":"bond/35/","@type":"ss:SIO_011118","order":"2","atoms":["atom/18/","atom/19/"]},{"@id":"bond/36/","@type":"ss:SIO_011118","order":"1","atoms":["atom/19/","atom/20/"]},{"@id":"bond/37/","@type":"ss:SIO_011118","order":"1","atoms":["atom/19/","atom/39/"]},{"@id":"bond/38/","@type":"ss:SIO_011118","order":"1","atoms":["atom/20/","atom/21/"]},{"@id":"bond/39/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/22/"]},{"@id":"bond/40/","@type":"ss:SIO_011118","order":"2","atoms":["atom/21/","atom/23/"]},{"@id":"bond/41/","@type":"ss:SIO_011118","order":"2","atoms":["atom/22/","atom/24/"]},{"@id":"bond/42/","@type":"ss:SIO_011118","order":"1","atoms":["atom/22/","atom/40/"]},{"@id":"bond/43/","@type":"ss:SIO_011118","order":"1","atoms":["atom/23/","atom/41/"]},{"@id":"bond/44/","@type":"ss:SIO_011118","order":"1","atoms":["atom/24/","atom/25/"]},{"@id":"bond/45/","@type":"ss:SIO_011118","order":"1","atoms":["atom/24/","atom/42/"]},{"@id":"bond/46/","@type":"ss:SIO_011118","order":"1","atoms":["atom/26/","atom/43/"]},{"@id":"bond/47/","@type":"ss:SIO_011118","order":"1","atoms":["atom/26/","atom/44/"]},{"@id":"bond/48/","@type":"ss:SIO_011118","order":"1","atoms":["atom/26/","atom/45/"]}]}}]}},"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/"}]}}