PC-Compounds ::= { { id { id cid 54589443 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, element { s, s, f, f, f, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 8, value -1 }, { aid 12, value 1 }, { aid 14, value 1 }, { aid 15, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 11, 11, 12, 12, 12, 13, 14, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 7, 11, 13, 8, 9, 10, 21, 21, 21, 21, 16, 17, 16, 18, 20, 14, 15, 19, 18, 22, 23, 24, 25, 26, 27, 28, 29 }, order { double, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop -1, lbottom 1, right 14, rtop -1, rbottom 15, parity any, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 63301, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 63301, 10, -4 }, { 68301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71391, 10, -4 }, { 55211, 10, -4 }, { 58301, 10, -4 }, { 80902, 10, -4 }, { 74179, 10, -4 }, { 1732, 10, -3 }, { 49314, 10, -4 }, { 54657, 10, -4 }, { 82818, 10, -4 }, { 86799, 10, -4 }, { 78986, 10, -4 }, { 69163, 10, -4 }, { 77823, 10, -4 }, { 79195, 10, -4 } }, y { { 38494, 10, -4 }, { 26747, 10, -4 }, { 36747, 10, -4 }, { 23087, 10, -4 }, { 40408, 10, -4 }, { 38494, 10, -4 }, { 38494, 10, -4 }, { 21747, 10, -4 }, { 35408, 10, -4 }, { 18087, 10, -4 }, { 28494, 10, -4 }, { 13106, 10, -4 }, { 48494, 10, -4 }, { 53494, 10, -4 }, { 58494, 10, -4 }, { 22617, 10, -4 }, { 22617, 10, -4 }, { 13106, 10, -4 }, { 25707, 10, -4 }, { 5016, 10, -4 }, { 31747, 10, -4 }, { 24532, 10, -4 }, { 809, 10, -3 }, { 1981, 10, -3 }, { 27623, 10, -4 }, { 31603, 10, -4 }, { 1372, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic }, aid1 { 11, 11, 12, 12, 13, 17 }, aid2 { 16, 17, 16, 18, 14, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 472, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C063B9806000000000000000000000000001600000000000 00000000000000018000001D04084000000000C103142F90170C1002A2001227647000802D1112 A00940001830008048000008001000000800028000200000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-diazo-2,3-dimethyl-imidazol-3-ium-1-sulfonamide;trifluor omethanesulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-diazo-2,3-dimethyl-1-imidazol-3-iumsulfonamide;trifluoro methanesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-diazo-2,3-dimethylimidazol-3-ium-1-sulfonamide;tr ifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-diazo-2,3-dimethylimidazol-3-ium-1-sulfonamide;trifluoro methanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-diazo-2,3-dimethyl-imidazol-3-ium-1-sulfonamide;tris(flu oranyl)methanesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-diazo-2,3-dimethyl-imidazol-3-ium-1-sulfonamide;triflate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C5H8N5O2S.CHF3O3S/c1-5-9(2)3-4-10(5)13(11,12)8-7- 6;2-1(3,4)8(5,6)7/h3-4H,1-2H3;(H,5,6,7)/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SINSLNOQOSKPAC-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.99189521" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H8F3N5O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=[N+](C=CN1S(=O)(=O)N=[N+]=[N-])C.C(F)(F)(F)S(=O)(=O)[O -]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=[N+](C=CN1S(=O)(=O)N=[N+]=[N-])C.C(F)(F)(F)S(=O)(=O)[O -]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 131, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.99189521" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }