{"@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/IPUJINDWAGRAHN-KNXBSLHKSA-N/"}],"@id":"https://scidata.unf.edu/facet/00010405","generatedAt":"2022-12-11 10:13:38.755287","version":2,"@graph":{"@id":"https://scidata.unf.edu/tranche/chalklab/chemtwin/IPUJINDWAGRAHN-KNXBSLHKSA-N/","@type":"sdo:scidataFramework","uid":"chalklab_chemtwin_IPUJINDWAGRAHN-KNXBSLHKSA-N","title":"SciData JSON-LD chemical twin file for N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide","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/IPUJINDWAGRAHN-KNXBSLHKSA-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_24061","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":"N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide","iupacname":"N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide","formula":"C22H21F2N5O3S","molweight":473.5,"monoisotopicmass":473.133,"identifiers":{"@id":"identifier/","@type":"obo:IAO_0000578","inchi":"InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1","inchikey":"IPUJINDWAGRAHN-KNXBSLHKSA-N","csmiles":"COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F","ismiles":"C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)COC)C3=C(C(=CC(=C3)NC(=O)C4=CN=C(C=N4)OCC#C)F)F","pubchem":"118866105"},"descriptors":{"@id":"descriptor/","@type":"ss:CHEMINF_000123","heavy_atom":"33","atom_chiral":"3","bond_chiral":"0","isotope_atom":"0","h_bond_acceptor":"9","h_bond_donor":"2","rotatable_bond":"7","covalent_unit":"1","tautomers":"-1","aromatic_rings":"2","atccode":[],"chemont":["CHEMONTID:0000000","CHEMONTID:0002448","CHEMONTID:0002279","CHEMONTID:0000285","CHEMONTID:0004712","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0001100","CHEMONTID:0001167","CHEMONTID:0001232","CHEMONTID:0001347","CHEMONTID:0001352","CHEMONTID:0001517","CHEMONTID:0001663","CHEMONTID:0002085","CHEMONTID:0003152","CHEMONTID:0003633","CHEMONTID:0003940","CHEMONTID:0004139","CHEMONTID:0004144","CHEMONTID:0004150","CHEMONTID:0004478","CHEMONTID:0004557","CHEMONTID:0004817"]},"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":"Fluorine","element":"obo:CHEBI_24061"},{"@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":"5.0000","ycoord":"5.4646","zcoord":"0.0000","singlebonds":2},{"@id":"atom/2/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"3.0000","ycoord":"3.4646","zcoord":"0.0000","singlebonds":1},{"@id":"atom/3/","@type":"obo:CHEBI_33250","element":"element/2/","xcoord":"2.0000","ycoord":"1.7326","zcoord":"0.0000","singlebonds":1},{"@id":"atom/4/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"6.7320","ycoord":"6.4646","zcoord":"0.0000","singlebonds":2},{"@id":"atom/5/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"3.5000","ycoord":"-0.8655","zcoord":"0.0000","doublebonds":1},{"@id":"atom/6/","@type":"obo:CHEBI_33250","element":"element/3/","xcoord":"6.5000","ycoord":"-4.3296","zcoord":"0.0000","singlebonds":2},{"@id":"atom/7/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.1340","ycoord":"3.9646","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/8/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"3.2680","ycoord":"5.4646","zcoord":"0.0000","singlebonds":3},{"@id":"atom/9/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"5.0000","ycoord":"0.0005","zcoord":"0.0000","singlebonds":3},{"@id":"atom/10/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"4.5000","ycoord":"-2.5976","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/11/","@type":"obo:CHEBI_33250","element":"element/4/","xcoord":"6.5000","ycoord":"-2.5976","zcoord":"0.0000","singlebonds":1,"doublebonds":1},{"@id":"atom/12/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"6.7326","ycoord":"4.4646","zcoord":"0.0000","singlebonds":3},{"@id":"atom/13/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"5.8660","ycoord":"5.9646","zcoord":"0.0000","singlebonds":3},{"@id":"atom/14/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"5.5000","ycoord":"2.5986","zcoord":"0.0000","singlebonds":4},{"@id":"atom/15/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"4.5000","ycoord":"2.5986","zcoord":"0.0000","singlebonds":3},{"@id":"atom/16/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"4.1340","ycoord":"4.9646","zcoord":"0.0000","singlebonds":3},{"@id":"atom/17/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"5.0000","ycoord":"1.7326","zcoord":"0.0000","singlebonds":3},{"@id":"atom/18/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"3.5000","ycoord":"2.5986","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/19/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"6.7320","ycoord":"7.4646","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/20/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"4.5000","ycoord":"0.8665","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/21/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"3.0000","ycoord":"1.7326","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/22/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"3.5000","ycoord":"0.8665","zcoord":"0.0000","singlebonds":4},{"@id":"atom/23/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"4.5000","ycoord":"-0.8655","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/24/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"5.0000","ycoord":"-1.7315","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/25/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"6.0000","ycoord":"-1.7315","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/26/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"5.0000","ycoord":"-3.4636","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/27/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"6.0000","ycoord":"-3.4636","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/28/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"6.0000","ycoord":"-5.1956","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/29/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"6.5000","ycoord":"-6.0617","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/30/","@type":"obo:CHEBI_33250","element":"element/5/","xcoord":"7.0000","ycoord":"-6.9277","zcoord":"0.0000","singlebonds":2,"doublebonds":1},{"@id":"atom/31/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"6.2909","ycoord":"3.2284","zcoord":"0.0000","singlebonds":4},{"@id":"atom/32/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"7.1310","ycoord":"3.9896","zcoord":"0.0000","singlebonds":1,"triplebonds":1},{"@id":"atom/33/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"7.1310","ycoord":"4.9396","zcoord":"0.0000","singlebonds":1,"triplebonds":1},{"@id":"atom/34/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.6540","ycoord":"6.5472","zcoord":"0.0000"},{"@id":"atom/35/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.2554","ycoord":"5.8570","zcoord":"0.0000","singlebonds":1},{"@id":"atom/36/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"4.9631","ycoord":"2.2886","zcoord":"0.0000","singlebonds":1},{"@id":"atom/37/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.8100","ycoord":"2.0617","zcoord":"0.0000","singlebonds":1},{"@id":"atom/38/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"6.0369","ycoord":"2.9086","zcoord":"0.0000","singlebonds":1},{"@id":"atom/39/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.6200","ycoord":"1.7326","zcoord":"0.0000","singlebonds":1},{"@id":"atom/40/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"3.2680","ycoord":"6.0846","zcoord":"0.0000","singlebonds":1},{"@id":"atom/41/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"2.7310","ycoord":"5.1546","zcoord":"0.0000","singlebonds":1},{"@id":"atom/42/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"7.3520","ycoord":"7.4646","zcoord":"0.0000","singlebonds":1},{"@id":"atom/43/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"6.7320","ycoord":"8.0846","zcoord":"0.0000","singlebonds":1},{"@id":"atom/44/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"6.1120","ycoord":"7.4646","zcoord":"0.0000","singlebonds":1},{"@id":"atom/45/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"3.1900","ycoord":"0.3296","zcoord":"0.0000","singlebonds":1},{"@id":"atom/46/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.6200","ycoord":"0.0005","zcoord":"0.0000","singlebonds":1},{"@id":"atom/47/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"6.3100","ycoord":"-1.1946","zcoord":"0.0000","singlebonds":1},{"@id":"atom/48/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"4.6900","ycoord":"-4.0005","zcoord":"0.0000","singlebonds":1},{"@id":"atom/49/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.5250","ycoord":"-4.7971","zcoord":"0.0000","singlebonds":1},{"@id":"atom/50/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"5.5250","ycoord":"-5.5942","zcoord":"0.0000","singlebonds":1},{"@id":"atom/51/","@type":"obo:CHEBI_33250","element":"element/6/","xcoord":"7.3100","ycoord":"-7.4646","zcoord":"0.0000","singlebonds":1}],"bonds":[{"@id":"bond/1/","@type":"ss:SIO_011118","order":"1","atoms":["atom/1/","atom/13/"]},{"@id":"bond/2/","@type":"ss:SIO_011118","order":"1","atoms":["atom/1/","atom/19/"]},{"@id":"bond/3/","@type":"ss:SIO_011118","order":"1","atoms":["atom/2/","atom/21/"]},{"@id":"bond/4/","@type":"ss:SIO_011118","order":"1","atoms":["atom/3/","atom/24/"]},{"@id":"bond/5/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/16/"]},{"@id":"bond/6/","@type":"ss:SIO_011118","order":"1","atoms":["atom/4/","atom/22/"]},{"@id":"bond/7/","@type":"ss:SIO_011118","order":"2","atoms":["atom/5/","atom/26/"]},{"@id":"bond/8/","@type":"ss:SIO_011118","order":"1","atoms":["atom/6/","atom/30/"]},{"@id":"bond/9/","@type":"ss:SIO_011118","order":"1","atoms":["atom/6/","atom/31/"]},{"@id":"bond/10/","@type":"ss:SIO_011118","order":"1","atoms":["atom/7/","atom/15/"]},{"@id":"bond/11/","@type":"ss:SIO_011118","order":"2","atoms":["atom/7/","atom/19/"]},{"@id":"bond/12/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/19/"]},{"@id":"bond/13/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/43/"]},{"@id":"bond/14/","@type":"ss:SIO_011118","order":"1","atoms":["atom/8/","atom/44/"]},{"@id":"bond/15/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/23/"]},{"@id":"bond/16/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/26/"]},{"@id":"bond/17/","@type":"ss:SIO_011118","order":"1","atoms":["atom/9/","atom/49/"]},{"@id":"bond/18/","@type":"ss:SIO_011118","order":"1","atoms":["atom/10/","atom/27/"]},{"@id":"bond/19/","@type":"ss:SIO_011118","order":"2","atoms":["atom/10/","atom/29/"]},{"@id":"bond/20/","@type":"ss:SIO_011118","order":"1","atoms":["atom/11/","atom/28/"]},{"@id":"bond/21/","@type":"ss:SIO_011118","order":"2","atoms":["atom/11/","atom/30/"]},{"@id":"bond/22/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/13/"]},{"@id":"bond/23/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/14/"]},{"@id":"bond/24/","@type":"ss:SIO_011118","order":"1","atoms":["atom/12/","atom/15/"]},{"@id":"bond/25/","@type":"ss:SIO_011118","order":"1","atoms":["atom/13/","atom/14/"]},{"@id":"bond/26/","@type":"ss:SIO_011118","order":"1","atoms":["atom/14/","atom/35/"]},{"@id":"bond/27/","@type":"ss:SIO_011118","order":"1","atoms":["atom/14/","atom/36/"]},{"@id":"bond/28/","@type":"ss:SIO_011118","order":"1","atoms":["atom/15/","atom/18/"]},{"@id":"bond/29/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/37/"]},{"@id":"bond/30/","@type":"ss:SIO_011118","order":"1","atoms":["atom/16/","atom/38/"]},{"@id":"bond/31/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/39/"]},{"@id":"bond/32/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/40/"]},{"@id":"bond/33/","@type":"ss:SIO_011118","order":"1","atoms":["atom/17/","atom/41/"]},{"@id":"bond/34/","@type":"ss:SIO_011118","order":"1","atoms":["atom/18/","atom/20/"]},{"@id":"bond/35/","@type":"ss:SIO_011118","order":"2","atoms":["atom/18/","atom/21/"]},{"@id":"bond/36/","@type":"ss:SIO_011118","order":"2","atoms":["atom/20/","atom/23/"]},{"@id":"bond/37/","@type":"ss:SIO_011118","order":"1","atoms":["atom/20/","atom/42/"]},{"@id":"bond/38/","@type":"ss:SIO_011118","order":"1","atoms":["atom/21/","atom/24/"]},{"@id":"bond/39/","@type":"ss:SIO_011118","order":"1","atoms":["atom/22/","atom/45/"]},{"@id":"bond/40/","@type":"ss:SIO_011118","order":"1","atoms":["atom/22/","atom/46/"]},{"@id":"bond/41/","@type":"ss:SIO_011118","order":"1","atoms":["atom/22/","atom/47/"]},{"@id":"bond/42/","@type":"ss:SIO_011118","order":"1","atoms":["atom/23/","atom/25/"]},{"@id":"bond/43/","@type":"ss:SIO_011118","order":"2","atoms":["atom/24/","atom/25/"]},{"@id":"bond/44/","@type":"ss:SIO_011118","order":"1","atoms":["atom/25/","atom/48/"]},{"@id":"bond/45/","@type":"ss:SIO_011118","order":"1","atoms":["atom/26/","atom/27/"]},{"@id":"bond/46/","@type":"ss:SIO_011118","order":"2","atoms":["atom/27/","atom/28/"]},{"@id":"bond/47/","@type":"ss:SIO_011118","order":"1","atoms":["atom/28/","atom/50/"]},{"@id":"bond/48/","@type":"ss:SIO_011118","order":"1","atoms":["atom/29/","atom/30/"]},{"@id":"bond/49/","@type":"ss:SIO_011118","order":"1","atoms":["atom/29/","atom/51/"]},{"@id":"bond/50/","@type":"ss:SIO_011118","order":"1","atoms":["atom/31/","atom/32/"]},{"@id":"bond/51/","@type":"ss:SIO_011118","order":"1","atoms":["atom/31/","atom/52/"]},{"@id":"bond/52/","@type":"ss:SIO_011118","order":"1","atoms":["atom/31/","atom/53/"]},{"@id":"bond/53/","@type":"ss:SIO_011118","order":"3","atoms":["atom/32/","atom/33/"]},{"@id":"bond/54/","@type":"ss:SIO_011118","order":"1","atoms":["atom/33/","atom/54/"]}]}}]}},"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/"}]}}