PC-Compounds ::= { { id { id cid 3523871 }, 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 }, element { s, o, o, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 15, 17, 21, 24, 23, 25, 6, 14, 15, 7, 14, 16, 15, 9, 10, 14, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 33, 34, 35, 36, 17, 18, 37, 38, 19, 20, 21, 39, 22, 40, 23, 23, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 93191, 10, -4 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 106082, 10, -4 }, { 89619, 10, -4 }, { 99404, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 97331, 10, -4 }, { 103181, 10, -4 }, { 109114, 10, -4 }, { 81043, 10, -4 }, { 82687, 10, -4 }, { 111552, 10, -4 }, { 109908, 10, -4 }, { 89413, 10, -4 }, { 83481, 10, -4 }, { 104667, 10, -4 }, { 97091, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -23047, 10, -4 }, { 2553, 10, -4 }, { 4615, 10, -4 }, { 9996, 10, -4 }, { 1412, 10, -3 }, { 19501, 10, -4 }, { 21563, 10, -4 }, { -6953, 10, -4 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { -2062, 10, -4 }, { -1582, 10, -4 }, { 3741, 10, -4 }, { 12916, 10, -4 }, { 5116, 10, -4 }, { 112, 10, -2 }, { 18999, 10, -4 }, { 25697, 10, -4 }, { 20374, 10, -4 }, { 24839, 10, -4 }, { 27316, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 81, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { 30369, 10, -4 }, { 281, 10, -2 }, { 19631, 10, -4 }, { 10369, 10, -4 }, { 19, 10, -2 }, { -369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 18, 18, 19, 20, 21, 22 }, aid2 { 14, 15, 7, 14, 15, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 486, 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 6 }, { 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 4 }, { 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 8000000000004001C000001E04080000000D0C85DB02B31686081408A2032262240012D80B6020 B01D88003688988D2EA2A4B91A84302224C8130AA80790C0B00E20000100000040004000020000 008000000000000000'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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]tria zolo[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-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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/C18H22N4O2S/c1-23-15-9-8-13(10-16(15)24-2)14-11-2 5-18-20-19-17(22(18)21-14)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GZKQZDCBXDRWEG-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 { 41, 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 "358.14634713" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H22N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4CCCCC4)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)C4CCCCC4)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 { 868, 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 "358.14634713" } }, count { heavy-atom 25, 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 } } }