PC-Compounds ::= { { id { id cid 70684736 }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, mg, f, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 2 }, { aid 6, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 3, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 4, 5, 8, 13, 31, 21, 23, 15, 16, 16, 19, 18, 24, 23, 25, 13, 14, 32, 33, 34, 35, 15, 36, 37, 38, 39, 17, 18, 20, 21, 21, 23, 22, 40, 24, 41, 42, 26, 43, 44, 27, 28, 29, 45, 30, 46, 31, 47, 31, 48 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 71893, 10, -4 }, { 27912, 10, -4 }, { 28949, 10, -4 }, { 66893, 10, -4 }, { 61893, 10, -4 }, { 36972, 10, -4 }, { 27912, 10, -4 }, { 71893, 10, -4 }, { 54572, 10, -4 }, { 54412, 10, -4 }, { 37088, 10, -4 }, { 89213, 10, -4 }, { 80553, 10, -4 }, { 89213, 10, -4 }, { 80553, 10, -4 }, { 63232, 10, -4 }, { 63232, 10, -4 }, { 54572, 10, -4 }, { 45912, 10, -4 }, { 72332, 10, -4 }, { 45912, 10, -4 }, { 72413, 10, -4 }, { 36972, 10, -4 }, { 63392, 10, -4 }, { 28486, 10, -4 }, { 28602, 10, -4 }, { 37319, 10, -4 }, { 2, 10, 0 }, { 37435, 10, -4 }, { 20116, 10, -4 }, { 28833, 10, -4 }, { 91334, 10, -4 }, { 95319, 10, -4 }, { 76568, 10, -4 }, { 84538, 10, -4 }, { 95319, 10, -4 }, { 91334, 10, -4 }, { 84538, 10, -4 }, { 76568, 10, -4 }, { 77666, 10, -4 }, { 77794, 10, -4 }, { 63368, 10, -4 }, { 26298, 10, -4 }, { 22393, 10, -4 }, { 42652, 10, -4 }, { 14595, 10, -4 }, { 4284, 10, -3 }, { 14782, 10, -4 } }, y { { -125, 10, -4 }, { 25083, 10, -4 }, { -45568, 10, -4 }, { -8785, 10, -4 }, { -125, 10, -4 }, { 30222, 10, -4 }, { 14667, 10, -4 }, { 9875, 10, -4 }, { 9875, 10, -4 }, { 4029, 10, -3 }, { -471, 10, -4 }, { -125, 10, -4 }, { -5125, 10, -4 }, { 9875, 10, -4 }, { 14875, 10, -4 }, { 14875, 10, -4 }, { 24875, 10, -4 }, { 29875, 10, -4 }, { 14875, 10, -4 }, { 29944, 10, -4 }, { 24875, 10, -4 }, { 4036, 10, -3 }, { 9529, 10, -4 }, { 45568, 10, -4 }, { -5571, 10, -4 }, { -1557, 10, -3 }, { -20469, 10, -4 }, { -2067, 10, -3 }, { -30469, 10, -4 }, { -30669, 10, -4 }, { -35568, 10, -4 }, { -5951, 10, -4 }, { 952, 10, -4 }, { -9874, 10, -4 }, { -9874, 10, -4 }, { 8799, 10, -4 }, { 15701, 10, -4 }, { 19625, 10, -4 }, { 19625, 10, -4 }, { 26782, 10, -4 }, { 43439, 10, -4 }, { 51768, 10, -4 }, { 231, 10, -4 }, { -6718, 10, -4 }, { -17308, 10, -4 }, { -17632, 10, -4 }, { -33506, 10, -4 }, { -33831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 16, 17, 17, 18, 19, 20, 22, 26, 26, 27, 28, 29, 30 }, aid2 { 16, 19, 18, 24, 17, 18, 20, 21, 21, 22, 24, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 723, 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 9 }, { 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 4 }, { 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 '00000371E07BB9004000200000000000000000000000000000003C58 B1000000000000B1FC00001F04004000000C0CC5DE0CBDF6F2081002A00336676474C280293162 2009D8203D6C988A27E2C0D9D38434086DC013D8C827B0C0B00E00000000000000000000000000 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 "magnesium;5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)m ethyl]-8-oxido-1,6-naphthyridine-7-carboximidate" }, { 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 "magnesium;5-(1,1-dioxo-2-thiazinanyl)-N-[(4-fluorophenyl)m ethyl]-8-oxido-1,6-naphthyridine-7-carboximidate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorop henyl)methyl]-8-oxido-1,6-naphthyridine-7-carboximidate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluorophenyl)m ethyl]-8-oxido-1,6-naphthyridine-7-carboximidate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N- [(4-fluorophenyl)methyl]-8-oxidanidyl-1,6-naphthyridine-7-carboximidate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;5-(1,1-diketothiazinan-2-yl)-N-(4-fluorobenzyl)- 8-oxido-1,6-naphthyridine-7-carboximidate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H19FN4O4S.Mg/c21-14-7-5-13(6-8-14)12-23-20(27) 17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29;/h3-9,26H,1-2,10- 12H2,(H,23,27);/q;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KTBDJFFJSTXOGW-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.0804961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H17FMgN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCS(=O)(=O)N(C1)C2=NC(=C(C3=C2C=CC=N3)[O-])C(=NCC4=CC=C( C=C4)F)[O-].[Mg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCS(=O)(=O)N(C1)C2=NC(=C(C3=C2C=CC=N3)[O-])C(=NCC4=CC=C( C=C4)F)[O-].[Mg+2]" }, { 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 { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.0804961" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }