PC-Compounds ::= { { id { id cid 17757146 }, 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, 49 }, element { s, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 15, 16, 26, 20, 27, 21, 28, 22, 29, 7, 11, 15, 10, 9, 11, 15, 12, 13, 14, 30, 31, 17, 18, 16, 19, 24, 20, 32, 23, 33, 22, 34, 21, 23, 25, 35, 25, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, 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, 46, 47, 48, 49 }, conformers { { x { { 71962, 10, -4 }, { 109654, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 8294, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 93191, 10, -4 }, { 80622, 10, -4 }, { 102976, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 86512, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89619, 10, -4 }, { 3732, 10, -3 }, { 106082, 10, -4 }, { 99404, 10, -4 }, { 119439, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 86047, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 80445, 10, -4 }, { 31951, 10, -4 }, { 112149, 10, -4 }, { 10133, 10, -3 }, { 120718, 10, -4 }, { 125506, 10, -4 }, { 118161, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 9194, 10, -3 }, { 87973, 10, -4 }, { 80154, 10, -4 } }, y { { -30724, 10, -4 }, { -8553, 10, -4 }, { 14276, 10, -4 }, { 4276, 10, -4 }, { 21219, 10, -4 }, { -15724, 10, -4 }, { -10724, 10, -4 }, { -20724, 10, -4 }, { -28772, 10, -4 }, { -15724, 10, -4 }, { -12677, 10, -4 }, { -25724, 10, -4 }, { -10724, 10, -4 }, { -3172, 10, -4 }, { -25724, 10, -4 }, { -111, 10, -3 }, { -724, 10, -4 }, { -15724, 10, -4 }, { 4271, 10, -4 }, { 4276, 10, -4 }, { -724, 10, -4 }, { 13776, 10, -4 }, { -10724, 10, -4 }, { 8395, 10, -4 }, { 15838, 10, -4 }, { -6491, 10, -4 }, { 19276, 10, -4 }, { -724, 10, -4 }, { 30724, 10, -4 }, { -24648, 10, -4 }, { -31551, 10, -4 }, { 2376, 10, -4 }, { -21924, 10, -4 }, { 2992, 10, -4 }, { -13824, 10, -4 }, { 9674, 10, -4 }, { 21732, 10, -4 }, { -12557, 10, -4 }, { -5212, 10, -4 }, { -424, 10, -4 }, { 24645, 10, -4 }, { 22376, 10, -4 }, { 13906, 10, -4 }, { 4645, 10, -4 }, { -3824, 10, -4 }, { -6094, 10, -4 }, { 28798, 10, -4 }, { 36618, 10, -4 }, { 32651, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 13, 13, 14, 14, 16, 17, 18, 19, 20, 21, 22, 24 }, aid2 { 11, 15, 9, 11, 15, 17, 18, 16, 19, 24, 20, 23, 22, 21, 23, 25, 25 } } } } } }, 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 { 583, 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 8 }, { 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 6 }, { 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 '00000371E07BB8004000000000000000000000000001600000003060 8000000000004001D000001E04080000000C0C85DB02B31686081408A2032262240092D80B6020 B01D8820368C988D2EA2A4B91B84302A66C8130AA807F0C0B00E21000100000840004200020000 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 "3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4] triazolo[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 "3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4] triazolo[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 "3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-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 "3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4] triazolo[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 "3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4] triazolo[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 "3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4] triazolo[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/C20H20N4O4S/c1-25-13-6-8-16(26-2)14(10-13)19-21-2 2-20-24(19)23-15(11-29-20)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DZAUSKKPHXFGNN-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 "412.12052631" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H20N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)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=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.12052631" } }, count { heavy-atom 29, 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 2 } } }