PC-Compounds ::= { { id { id cid 23287679 }, 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, 50, 51 }, 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, c, c, h, h, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 21, 20, 27, 23, 8, 10, 11, 9, 12, 13, 13, 23, 21, 26, 9, 28, 29, 30, 31, 14, 32, 33, 15, 34, 35, 16, 17, 36, 37, 38, 39, 40, 41, 18, 42, 19, 43, 20, 44, 20, 45, 22, 23, 24, 25, 46, 26, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 48, 49, 50, 51 }, conformers { { x { { 4666, 10, -3 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 } }, y { { 5, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 4653, 10, -4 }, { -1, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25347, 10, -4 }, { 20208, 10, -4 }, { 9792, 10, -4 }, { 2, 10, 0 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 231, 10, -2 }, { -12, 10, -2 }, { 312, 10, -2 }, { 69, 10, -2 }, { 31546, 10, -4 }, { 23329, 10, -4 }, { 6671, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 12, 12, 16, 17, 18, 19, 21, 22, 22, 24, 25 }, aid2 { 13, 21, 13, 23, 21, 26, 16, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26 } } } } } }, 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 { 518, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 8 }, { 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 '00000371E07BB0004000000000000000000000000000000000003C40 8000000000000081C000001E04000000000C0CC1DA063FC793081408A8023577740082D821752A 3009D8313E6CD80C66FAE4FD9B9431A864C011C8E9C7B841000C00400000000000000080000000 000000000000000000'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 "2-[N-[2-(diethylamino)ethyl]-4-methoxy-anilino]pyrido[3,2- e][1,3]thiazin-4-one" }, { 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 "2-[N-[2-(diethylamino)ethyl]-4-methoxyanilino]-4-pyrido[3, 2-e][1,3]thiazinone" }, { 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 "2-[N-[2-(diethylamino)ethyl]-4-methoxyanilino]pyrid o[3,2-e][1,3]thiazin-4-one" }, { 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 "2-[N-[2-(diethylamino)ethyl]-4-methoxyanilino]pyrido[3,2-e ][1,3]thiazin-4-one" }, { 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 "2-[2-(diethylamino)ethyl-(4-methoxyphenyl)amino]pyrido[3,2 -e][1,3]thiazin-4-one" }, { 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 "2-[N-[2-(diethylamino)ethyl]-4-methoxy-anilino]pyrido[3,2- e][1,3]thiazin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H24N4O2S/c1-4-23(5-2)13-14-24(15-8-10-16(26-3) 11-9-15)20-22-18(25)17-7-6-12-21-19(17)27-20/h6-12H,4-5,13-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GJFRBMUBAXIWJB-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 { 34, 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 "384.16199719" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H24N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCN(C1=CC=C(C=C1)OC)C2=NC(=O)C3=C(S2)N=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CCN(C1=CC=C(C=C1)OC)C2=NC(=O)C3=C(S2)N=CC=C3" }, { 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 { 833, 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 "384.16199719" } }, 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 } } }