PC-Compounds ::= { { id { id cid 3213217 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 10, 11, 15, 25, 24, 26, 7, 9, 11, 10, 14, 11, 20, 8, 27, 28, 10, 12, 15, 29, 30, 13, 31, 14, 17, 16, 21, 18, 22, 19, 32, 19, 33, 34, 24, 35, 36, 23, 37, 38, 39, 40, 25, 43, 41, 42, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 { { 6426, 10, -3 }, { 8999, 10, -3 }, { 90525, 10, -4 }, { 73321, 10, -4 }, { 4666, 10, -3 }, { 81962, 10, -4 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 81962, 10, -4 }, { 55321, 10, -4 }, { 73321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 81923, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81923, 10, -4 }, { 7381, 10, -3 }, { 29176, 10, -4 }, { 76864, 10, -4 }, { 90564, 10, -4 }, { 86864, 10, -4 }, { 99166, 10, -4 }, { 60214, 10, -4 }, { 68196, 10, -4 }, { 88063, 10, -4 }, { 84105, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7978, 10, -3 }, { 75821, 10, -4 }, { 67921, 10, -4 }, { 35376, 10, -4 }, { 29248, 10, -4 }, { 22977, 10, -4 }, { 92707, 10, -4 }, { 96666, 10, -4 }, { 732, 10, -2 }, { 90489, 10, -4 }, { 102287, 10, -4 }, { 104524, 10, -4 }, { 96046, 10, -4 } }, y { { 8017, 10, -4 }, { -2848, 10, -3 }, { 32945, 10, -4 }, { -7538, 10, -4 }, { 767, 10, -3 }, { 7912, 10, -4 }, { -12676, 10, -4 }, { -733, 10, -3 }, { -12571, 10, -4 }, { 267, 10, -3 }, { 2879, 10, -4 }, { -1233, 10, -3 }, { -733, 10, -3 }, { 267, 10, -3 }, { -22571, 10, -4 }, { 8017, 10, -4 }, { -12676, 10, -4 }, { 2879, 10, -4 }, { -7538, 10, -4 }, { 17912, 10, -4 }, { -28418, 10, -4 }, { 18016, 10, -4 }, { -3794, 10, -3 }, { 22945, 10, -4 }, { -37978, 10, -4 }, { 37978, 10, -4 }, { -17374, 10, -4 }, { -17466, 10, -4 }, { -13671, 10, -4 }, { -6753, 10, -4 }, { -1853, 10, -3 }, { -18876, 10, -4 }, { 5999, 10, -4 }, { -10658, 10, -4 }, { 2373, 10, -3 }, { 16812, 10, -4 }, { -26479, 10, -4 }, { 17945, 10, -4 }, { 24216, 10, -4 }, { 18088, 10, -4 }, { 17127, 10, -4 }, { 24045, 10, -4 }, { -42942, 10, -4 }, { -43008, 10, -4 }, { 32621, 10, -4 }, { 41099, 10, -4 }, { 43336, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 8, 8, 12, 13, 13, 14, 15, 16, 17, 18, 21, 23 }, aid2 { 15, 25, 10, 14, 10, 12, 13, 14, 17, 16, 21, 18, 19, 19, 23, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 503, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001200000003C58 80000000000000B1FC00001E04000000000C0CE1DE0633C5F3081448A803AC72E40082D8216528 30099831AE4CD80E26F2E4FDBB873928E4C011D8E9879891C20E00000200000200000000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-furylmethyl)-N-(2-methoxyethyl)-9-methyl-4H-[1,3]thia zino[6,5-b]quinolin-2-imine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-furanylmethyl)-N-(2-methoxyethyl)-9-methyl-4H-[1,3]th iazino[6,5-b]quinolin-2-imine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-9-methyl-4< I>H-[1,3]thiazino[6,5-b]quinolin-2-imine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-9-methyl-4H-[1,3]t hiazino[6,5-b]quinolin-2-imine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(furan-2-ylmethyl)-N-(2-methoxyethyl)-9-methyl-4H-[1,3]t hiazino[6,5-b]quinolin-2-imine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[3-(2-furfuryl)-9-methyl-4H-[1,3]thiazino[6,5-b]quinolin-2 -ylidene]-(2-methoxyethyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21N3O2S/c1-14-5-3-6-15-11-16-12-23(13-17-7-4- 9-25-17)20(21-8-10-24-2)26-19(16)22-18(14)15/h3-7,9,11H,8,10,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIUFLAMLZBCURL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.13544809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C=C3CN(C(=NCCOC)SC3=N2)CC4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C=C3CN(C(=NCCOC)SC3=N2)CC4=CC=CO4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 762, 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 "367.13544809" } }, count { heavy-atom 26, 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 } } }