PC-Compounds ::= { { id { id cid 662965 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 13, 17, 25, 18, 26, 19, 27, 6, 12, 13, 9, 8, 12, 13, 10, 11, 28, 29, 15, 16, 14, 18, 20, 17, 30, 21, 31, 19, 22, 21, 23, 33, 32, 24, 34, 24, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 71962, 10, -4 }, { 45981, 10, -4 }, { 109654, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 93191, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 102976, 10, -4 }, { 3732, 10, -3 }, { 86512, 10, -4 }, { 3732, 10, -3 }, { 106082, 10, -4 }, { 89619, 10, -4 }, { 99404, 10, -4 }, { 3732, 10, -3 }, { 119439, 10, -4 }, { 2, 10, 0 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 80445, 10, -4 }, { 112149, 10, -4 }, { 85478, 10, -4 }, { 10133, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 120718, 10, -4 }, { 125506, 10, -4 }, { 118161, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -25, 10, -1 }, { 2, 10, 0 }, { -2828, 10, -4 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -23047, 10, -4 }, { -1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -6953, 10, -4 }, { -2, 10, 0 }, { 2553, 10, -4 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 4615, 10, -4 }, { 5, 10, -1 }, { 9996, 10, -4 }, { -5, 10, -1 }, { 1412, 10, -3 }, { 19501, 10, -4 }, { 21563, 10, -4 }, { 25, 10, -1 }, { -766, 10, -4 }, { 5, 10, -1 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 81, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { 8717, 10, -4 }, { 15398, 10, -4 }, { 24115, 10, -4 }, { 27456, 10, -4 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 }, { -6833, 10, -4 }, { 512, 10, -4 }, { 5301, 10, -4 }, { 10369, 10, -4 }, { 19, 10, -2 }, { -369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 11, 11, 14, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 12, 13, 8, 12, 13, 15, 16, 18, 20, 17, 21, 19, 22, 21, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 537, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB0004000000000000000000000000001600000003060 8000000000004001D000001E04080000000C0C85DB02B31686081408A2032262240092D80B6020 B01D8820368C988D2EA2A4B91B84302A66C8130AA80790C0B00E20000100000840004000020000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]tria zolo[3,4-b][1,3,4]thiadiazine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]tria zolo[3,4-b][1,3,4]thiadiazine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2 ,4]triazolo[3,4-b][1,3,4]thiadiazine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]tria zolo[3,4-b][1,3,4]thiadiazine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]tria zolo[3,4-b][1,3,4]thiadiazine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]tria zolo[3,4-b][1,3,4]thiadiazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18N4O3S/c1-24-15-7-5-4-6-13(15)18-20-21-19-23 (18)22-14(11-27-19)12-8-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SMOWDUACKVMUAN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.10996162" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 961, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.10996162" } }, count { heavy-atom 27, 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 1, tautomers -1 } } }