{"@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/HCTVWSOKIJULET-LQDWTQKMSA-M/"}],"@id":"https://scidata.unf.edu/facet/00012379","generatedAt":"2022-12-12 18:53:09.102912","version":2,"@graph":{"@id":"https://scidata.unf.edu/tranche/chalklab/chemtwin/HCTVWSOKIJULET-LQDWTQKMSA-M/","@type":"sdo:scidataFramework","uid":"chalklab_chemtwin_HCTVWSOKIJULET-LQDWTQKMSA-M","title":"SciData JSON-LD chemical twin file for potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","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/HCTVWSOKIJULET-LQDWTQKMSA-M.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_26216","obo:CHEBI_26833","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":"potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","iupacname":"potassium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate","formula":"C16H17KN2O5S","molweight":388.5,"monoisotopicmass":388.05,"identifiers":{"@id":"identifier/","@type":"obo:IAO_0000578","inchi":"InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1","inchikey":"HCTVWSOKIJULET-LQDWTQKMSA-M","csmiles":"CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+]","ismiles":"CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]","casrn":"132-98-9","pubchem":"23676814","chemspider":"8286","chebi":"7967","chembl":"CHEMBL1200852","reaxys":"3899450","dsstox":"DTXSID7021102"},"descriptors":{"@id":"descriptor/","@type":"ss:CHEMINF_000123","heavy_atom":"25","atom_chiral":"3","bond_chiral":"0","isotope_atom":"0","h_bond_acceptor":"6","h_bond_donor":"1","rotatable_bond":"4","covalent_unit":"2","tautomers":"-1","aromatic_rings":"1","atccode":[],"chemont":["CHEMONTID:0000000","CHEMONTID:0000264","CHEMONTID:0000265","CHEMONTID:0000013","CHEMONTID:0000060","CHEMONTID:0000347","CHEMONTID:0001189","CHEMONTID:0000102","CHEMONTID:0000128","CHEMONTID:0000172","CHEMONTID:0000226","CHEMONTID:0000278","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001664","CHEMONTID:0001666","CHEMONTID:0001831","CHEMONTID:0002341","CHEMONTID:0002484","CHEMONTID:0003610","CHEMONTID:0003633","CHEMONTID:0003862","CHEMONTID:0003927","CHEMONTID:0003940","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0004557","CHEMONTID:0004742"]},"molgraph":{"@id":"molgraph/","@type":"ss:CHEMINF_000022","elements":[{"@id":"element/1/","@type":"obo:NCIT_C1940","name":"Potassium","element":"obo:CHEBI_26216"},{"@id":"element/2/","@type":"obo:NCIT_C1940","name":"Sulfur","element":"obo:CHEBI_26833"},{"@id":"element/3/","@type":"obo:NCIT_C1940","name":"Oxygen","element":"obo:CHEBI_25805"},{"@id":"element/4/","@type":"obo:NCIT_C1940","name":"Nitrogen","element":"obo:CHEBI_25555"},{"@id":"element/5/","@type":"obo:NCIT_C1940","name":"Carbon","element":"obo:CHEBI_27594"},{"@id":"element/6/","@type":"obo:NCIT_C1940","name":"Hydrogen","element":"obo:CHEBI_49637"}],"atoms":[{"@id":"atom/1/","@type":"obo:CHEBI_33250","element":"element/1/","xcoord":"9.6302","ycoord":"-3.6222","zcoord":"0.0000","charge":"1"},{"@id":"atom/2/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"9.6813","ycoord":"0.6411","zcoord":"0.0000","singlebonds":2},{"@id":"atom/3/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"7.0163","ycoord":"-1.3806","zcoord":"0.0000","doublebonds":1},{"@id":"atom/4/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"9.3212","ycoord":"-2.6711","zcoord":"0.0000","singlebonds":1,"charge":"-1"},{"@id":"atom/5/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"10.9685","ycoord":"-2.1359","zcoord":"0.0000","doublebonds":1},{"@id":"atom/6/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"5.7891","ycoord":"-0.1774","zcoord":"0.0000","doublebonds":1},{"@id":"atom/7/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"4.3778","ycoord":"1.2397","zcoord":"0.0000","singlebonds":2},{"@id":"atom/8/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"8.7303","ycoord":"-0.6679","zcoord":"0.0000","singlebonds":3},{"@id":"atom/9/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"7.0163","ycoord":"1.0448","zcoord":"0.0000","singlebonds":2},{"@id":"atom/10/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"10.2691","ycoord":"-0.1679","zcoord":"0.0000","singlebonds":3},{"@id":"atom/11/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"7.7220","ycoord":"-0.6721","zcoord":"0.0000","singlebonds":4},{"@id":"atom/12/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"11.0781","ycoord":"0.4199","zcoord":"0.0000","singlebonds":3},{"@id":"atom/13/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"11.0781","ycoord":"-0.7557","zcoord":"0.0000","singlebonds":3},{"@id":"atom/14/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"9.9903","ycoord":"-1.9280","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/15/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"6.0499","ycoord":"0.7880","zcoord":"0.0000","singlebonds":4},{"@id":"atom/16/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"5.3442","ycoord":"1.4965","zcoord":"0.0000","singlebonds":4},{"@id":"atom/17/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"3.6721","ycoord":"1.9482","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/18/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"2.7056","ycoord":"1.6914","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/19/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"3.9329","ycoord":"2.9136","zcoord":"0.0000","singlebonds":4},{"@id":"atom/20/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"2.0000","ycoord":"2.4000","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/21/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"3.2273","ycoord":"3.6222","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/22/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"2.2608","ycoord":"3.3654","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/23/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"8.5990","ycoord":"1.1719","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/24/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"9.2429","ycoord":"-1.4153","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/25/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"7.1489","ycoord":"0.0996","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/26/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"11.4425","ycoord":"-0.0817","zcoord":"0.0000"},{"@id":"atom/27/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"11.5797","ycoord":"0.7843","zcoord":"0.0000","singlebonds":1},{"@id":"atom/28/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"10.7137","ycoord":"0.9215","zcoord":"0.0000","singlebonds":1},{"@id":"atom/29/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"10.7137","ycoord":"-1.2573","zcoord":"0.0000","singlebonds":1},{"@id":"atom/30/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"11.5797","ycoord":"-1.1201","zcoord":"0.0000","singlebonds":1},{"@id":"atom/31/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"11.4425","ycoord":"-0.2541","zcoord":"0.0000","singlebonds":1},{"@id":"atom/32/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"7.1780","ycoord":"1.6433","zcoord":"0.0000","singlebonds":1},{"@id":"atom/33/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.8528","ycoord":"1.8511","zcoord":"0.0000","singlebonds":1},{"@id":"atom/34/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.0834","ycoord":"2.0590","zcoord":"0.0000","singlebonds":1},{"@id":"atom/35/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"2.5440","ycoord":"1.0929","zcoord":"0.0000","singlebonds":1},{"@id":"atom/36/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"4.5321","ycoord":"3.0729","zcoord":"0.0000","singlebonds":1},{"@id":"atom/37/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"1.4008","ycoord":"2.2407","zcoord":"0.0000","singlebonds":1},{"@id":"atom/38/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"3.3890","ycoord":"4.2207","zcoord":"0.0000","singlebonds":1},{"@id":"atom/39/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"1.8233","ycoord":"3.8047","zcoord":"0.0000","singlebonds":1}],"bonds":[{"@id":"bond/1/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/10/"]},{"@id":"bond/2/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/11/"]},{"@id":"bond/3/","@type":"ss:SIO_011118","order":"2","atoms":["atom/3/","atom/14/"]},{"@id":"bond/4/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/17/"]},{"@id":"bond/5/","@type":"ss:SIO_011118","order":"2","atoms":["atom/5/","atom/17/"]},{"@id":"bond/6/","@type":"ss:SIO_011118","order":"2","atoms":["atom/6/","atom/18/"]},{"@id":"bond/7/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/19/"]},{"@id":"bond/8/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/20/"]},{"@id":"bond/9/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/10/"]},{"@id":"bond/10/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/12/"]},{"@id":"bond/11/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/14/"]},{"@id":"bond/12/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/18/"]},{"@id":"bond/13/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/35/"]},{"@id":"bond/14/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/13/"]},{"@id":"bond/15/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/12/"]},{"@id":"bond/16/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/15/"]},{"@id":"bond/17/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/16/"]},{"@id":"bond/18/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/27/"]},{"@id":"bond/19/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/14/"]},{"@id":"bond/20/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/28/"]},{"@id":"bond/21/","@type":"ss:SIO_011118","order":"1","atoms":["atom/15/","atom/29/"]},{"@id":"bond/22/","@type":"ss:SIO_011118","order":"1","atoms":["atom/15/","atom/30/"]},{"@id":"bond/23/","@type":"ss:SIO_011118","order":"1","atoms":["atom/15/","atom/31/"]},{"@id":"bond/24/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/32/"]},{"@id":"bond/25/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/33/"]},{"@id":"bond/26/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/34/"]},{"@id":"bond/27/","@type":"ss:SIO_011118","order":"1","atoms":["atom/18/","atom/19/"]},{"@id":"bond/28/","@type":"ss:SIO_011118","order":"1","atoms":["atom/19/","atom/36/"]},{"@id":"bond/29/","@type":"ss:SIO_011118","order":"1","atoms":["atom/19/","atom/37/"]},{"@id":"bond/30/","@type":"ss:SIO_011118","order":"2","atoms":["atom/20/","atom/21/"]},{"@id":"bond/31/","@type":"ss:SIO_011118","order":"1","atoms":["atom/20/","atom/22/"]},{"@id":"bond/32/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/23/"]},{"@id":"bond/33/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/38/"]},{"@id":"bond/34/","@type":"ss:SIO_011118","order":"2","atoms":["atom/22/","atom/24/"]},{"@id":"bond/35/","@type":"ss:SIO_011118","order":"1","atoms":["atom/22/","atom/39/"]},{"@id":"bond/36/","@type":"ss:SIO_011118","order":"2","atoms":["atom/23/","atom/25/"]},{"@id":"bond/37/","@type":"ss:SIO_011118","order":"1","atoms":["atom/23/","atom/40/"]},{"@id":"bond/38/","@type":"ss:SIO_011118","order":"1","atoms":["atom/24/","atom/25/"]},{"@id":"bond/39/","@type":"ss:SIO_011118","order":"1","atoms":["atom/24/","atom/41/"]},{"@id":"bond/40/","@type":"ss:SIO_011118","order":"1","atoms":["atom/25/","atom/42/"]}]}}]}},"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/"}]}}