{"@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/BCSPALWWQLYRIR-CQSZACIVSA-N/"}],"@id":"https://scidata.unf.edu/facet/00000610","generatedAt":"2022-12-09 09:40:18.249621","version":2,"@graph":{"@id":"https://scidata.unf.edu/tranche/chalklab/chemtwin/BCSPALWWQLYRIR-CQSZACIVSA-N/","@type":"sdo:scidataFramework","uid":"chalklab_chemtwin_BCSPALWWQLYRIR-CQSZACIVSA-N","title":"SciData JSON-LD chemical twin file for 6-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazole","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/BCSPALWWQLYRIR-CQSZACIVSA-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_26833","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":"6-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazole","iupacname":"6-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazole","formula":"C21H23N5S","molweight":377.5,"monoisotopicmass":377.167,"identifiers":{"@id":"identifier/","@type":"obo:IAO_0000578","inchi":"InChI=1S/C21H23N5S/c1-14-4-3-10-25(14)11-9-16-5-7-18-17(12-16)6-8-19(24-18)20-15(2)26-21(27-20)22-13-23-26/h5-8,12-14H,3-4,9-11H2,1-2H3/t14-/m1/s1","inchikey":"BCSPALWWQLYRIR-CQSZACIVSA-N","csmiles":"C[C@@H]1CCCN1CCC1=CC2=C(C=C1)N=C(C=C2)C1=C(C)N2N=CN=C2S1","ismiles":"Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2ncnn12","pubchem":"11516392"},"descriptors":{"@id":"descriptor/","@type":"ss:CHEMINF_000123","heavy_atom":"27","atom_chiral":"1","bond_chiral":"0","isotope_atom":"0","h_bond_acceptor":"5","h_bond_donor":"0","rotatable_bond":"4","covalent_unit":"1","tautomers":"-1","aromatic_rings":"4","atccode":[],"chemont":["CHEMONTID:0000000","CHEMONTID:0000002","CHEMONTID:0001253","CHEMONTID:0001253","CHEMONTID:0000089","CHEMONTID:0000095","CHEMONTID:0000099","CHEMONTID:0000186","CHEMONTID:0002124","CHEMONTID:0002239","CHEMONTID:0003449","CHEMONTID:0003899","CHEMONTID:0004139","CHEMONTID:0004144","CHEMONTID:0004150","CHEMONTID:0004557"]},"molgraph":{"@id":"molgraph/","@type":"ss:CHEMINF_000022","elements":[{"@id":"element/1/","@type":"obo:NCIT_C1940","name":"Sulfur","element":"obo:CHEBI_26833"},{"@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":"11.4891","ycoord":"-0.4695","zcoord":"0.0000","singlebonds":2},{"@id":"atom/2/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"8.8435","ycoord":"-0.8763","zcoord":"0.0000","singlebonds":3},{"@id":"atom/3/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"11.6583","ycoord":"-2.0787","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/4/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"12.3253","ycoord":"-2.8157","zcoord":"0.0000","singlebonds":3},{"@id":"atom/5/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"13.1301","ycoord":"-1.4219","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/6/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"2.5033","ycoord":"2.3612","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/7/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"2.6663","ycoord":"0.7513","zcoord":"0.0000","singlebonds":3},{"@id":"atom/8/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"2.0000","ycoord":"1.4970","zcoord":"0.0000","singlebonds":4},{"@id":"atom/9/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"4.4455","ycoord":"0.6512","zcoord":"0.0000","singlebonds":4},{"@id":"atom/10/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"4.2264","ycoord":"2.8157","zcoord":"0.0000","singlebonds":4},{"@id":"atom/11/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"5.3134","ycoord":"1.1479","zcoord":"0.0000","singlebonds":4},{"@id":"atom/12/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"6.1775","ycoord":"0.6445","zcoord":"0.0000","singlebonds":3},{"@id":"atom/13/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.0836","ycoord":"1.1584","zcoord":"0.0000","singlebonds":4},{"@id":"atom/14/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"6.1775","ycoord":"-0.3971","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/15/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.9775","ycoord":"0.6237","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/16/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.9775","ycoord":"-0.3763","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/17/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.0836","ycoord":"-0.9109","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/18/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"8.8435","ycoord":"1.1237","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/19/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.7096","ycoord":"-0.3763","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/20/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.7096","ycoord":"0.6237","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/21/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"10.5756","ycoord":"-0.8763","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/22/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"10.6801","ycoord":"-1.8708","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/23/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"12.1583","ycoord":"-1.2127","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/24/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.9370","ycoord":"-2.5399","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/25/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"13.2331","ycoord":"-2.4106","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/26/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.0586","ycoord":"1.9250","zcoord":"0.0000","singlebonds":4},{"@id":"atom/27/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"2.6972","ycoord":"2.9501","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/28/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"1.9379","ycoord":"2.6155","zcoord":"0.0000","singlebonds":1},{"@id":"atom/29/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"2.1633","ycoord":"0.3888","zcoord":"0.0000","singlebonds":1},{"@id":"atom/30/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"2.9742","ycoord":"0.2132","zcoord":"0.0000","singlebonds":1},{"@id":"atom/31/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"1.4998","ycoord":"1.8634","zcoord":"0.0000","singlebonds":1},{"@id":"atom/32/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"1.5834","ycoord":"1.0379","zcoord":"0.0000","singlebonds":1},{"@id":"atom/33/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.0451","ycoord":"0.1778","zcoord":"0.0000","singlebonds":1},{"@id":"atom/34/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.8422","ycoord":"0.1747","zcoord":"0.0000","singlebonds":1},{"@id":"atom/35/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.6395","ycoord":"2.3534","zcoord":"0.0000","singlebonds":1},{"@id":"atom/36/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.6887","ycoord":"3.2288","zcoord":"0.0000","singlebonds":1},{"@id":"atom/37/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"3.8133","ycoord":"3.2781","zcoord":"0.0000","singlebonds":1},{"@id":"atom/38/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"5.7138","ycoord":"1.6213","zcoord":"0.0000","singlebonds":1},{"@id":"atom/39/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.9167","ycoord":"1.6244","zcoord":"0.0000","singlebonds":1},{"@id":"atom/40/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"7.0907","ycoord":"1.7783","zcoord":"0.0000","singlebonds":1},{"@id":"atom/41/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"5.6418","ycoord":"-0.7092","zcoord":"0.0000","singlebonds":1},{"@id":"atom/42/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"7.0907","ycoord":"-1.5309","zcoord":"0.0000","singlebonds":1},{"@id":"atom/43/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"8.8435","ycoord":"1.7437","zcoord":"0.0000","singlebonds":1},{"@id":"atom/44/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"10.2465","ycoord":"0.9337","zcoord":"0.0000","singlebonds":1},{"@id":"atom/45/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"9.5221","ycoord":"-2.0792","zcoord":"0.0000","singlebonds":1},{"@id":"atom/46/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"9.4762","ycoord":"-2.9548","zcoord":"0.0000","singlebonds":1},{"@id":"atom/47/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"10.3518","ycoord":"-3.0007","zcoord":"0.0000","singlebonds":1},{"@id":"atom/48/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"13.7701","ycoord":"-2.7206","zcoord":"0.0000","singlebonds":1}],"bonds":[{"@id":"bond/1/","@type":"ss:SIO_011118","order":"1","atoms":["atom/1/","atom/23/"]},{"@id":"bond/2/","@type":"ss:SIO_011118","order":"1","atoms":["atom/1/","atom/25/"]},{"@id":"bond/3/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/7/"]},{"@id":"bond/4/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/9/"]},{"@id":"bond/5/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/11/"]},{"@id":"bond/6/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/18/"]},{"@id":"bond/7/","@type":"ss:SIO_011118","order":"2","atoms":["atom/3/","atom/21/"]},{"@id":"bond/8/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/5/"]},{"@id":"bond/9/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/24/"]},{"@id":"bond/10/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/25/"]},{"@id":"bond/11/","@type":"ss:SIO_011118","order":"2","atoms":["atom/5/","atom/27/"]},{"@id":"bond/12/","@type":"ss:SIO_011118","order":"2","atoms":["atom/6/","atom/25/"]},{"@id":"bond/13/","@type":"ss:SIO_011118","order":"1","atoms":["atom/6/","atom/27/"]},{"@id":"bond/14/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/8/"]},{"@id":"bond/15/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/28/"]},{"@id":"bond/16/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/10/"]},{"@id":"bond/17/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/29/"]},{"@id":"bond/18/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/30/"]},{"@id":"bond/19/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/10/"]},{"@id":"bond/20/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/31/"]},{"@id":"bond/21/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/32/"]},{"@id":"bond/22/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/33/"]},{"@id":"bond/23/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/34/"]},{"@id":"bond/24/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/13/"]},{"@id":"bond/25/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/35/"]},{"@id":"bond/26/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/36/"]},{"@id":"bond/27/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/37/"]},{"@id":"bond/28/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/38/"]},{"@id":"bond/29/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/39/"]},{"@id":"bond/30/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/14/"]},{"@id":"bond/31/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/40/"]},{"@id":"bond/32/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/41/"]},{"@id":"bond/33/","@type":"ss:SIO_011118","order":"2","atoms":["atom/14/","atom/15/"]},{"@id":"bond/34/","@type":"ss:SIO_011118","order":"1","atoms":["atom/14/","atom/16/"]},{"@id":"bond/35/","@type":"ss:SIO_011118","order":"1","atoms":["atom/15/","atom/17/"]},{"@id":"bond/36/","@type":"ss:SIO_011118","order":"1","atoms":["atom/15/","atom/42/"]},{"@id":"bond/37/","@type":"ss:SIO_011118","order":"2","atoms":["atom/16/","atom/19/"]},{"@id":"bond/38/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/43/"]},{"@id":"bond/39/","@type":"ss:SIO_011118","order":"2","atoms":["atom/17/","atom/18/"]},{"@id":"bond/40/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/20/"]},{"@id":"bond/41/","@type":"ss:SIO_011118","order":"1","atoms":["atom/18/","atom/19/"]},{"@id":"bond/42/","@type":"ss:SIO_011118","order":"1","atoms":["atom/19/","atom/44/"]},{"@id":"bond/43/","@type":"ss:SIO_011118","order":"2","atoms":["atom/20/","atom/22/"]},{"@id":"bond/44/","@type":"ss:SIO_011118","order":"1","atoms":["atom/20/","atom/45/"]},{"@id":"bond/45/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/22/"]},{"@id":"bond/46/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/23/"]},{"@id":"bond/47/","@type":"ss:SIO_011118","order":"1","atoms":["atom/22/","atom/46/"]},{"@id":"bond/48/","@type":"ss:SIO_011118","order":"2","atoms":["atom/23/","atom/24/"]},{"@id":"bond/49/","@type":"ss:SIO_011118","order":"1","atoms":["atom/24/","atom/26/"]},{"@id":"bond/50/","@type":"ss:SIO_011118","order":"1","atoms":["atom/26/","atom/47/"]},{"@id":"bond/51/","@type":"ss:SIO_011118","order":"1","atoms":["atom/26/","atom/48/"]},{"@id":"bond/52/","@type":"ss:SIO_011118","order":"1","atoms":["atom/26/","atom/49/"]},{"@id":"bond/53/","@type":"ss:SIO_011118","order":"1","atoms":["atom/27/","atom/50/"]}]}}]}},"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/"}]}}