PC-Compounds ::= { { id { id cid 18893787 }, 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 { cl, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 24, 25, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 29, 12, 17, 14, 15, 20, 24, 20, 25, 31, 26, 14, 15, 16, 17, 22, 23, 26, 43, 13, 14, 32, 15, 33, 34, 35, 36, 37, 18, 19, 20, 21, 38, 22, 39, 40, 25, 27, 26, 41, 42, 28, 29, 44, 30, 45, 30, 46, 47, 48, 49 }, order { single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 32, parity any, type tetrahedral } }, 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 { { 63301, 10, -4 }, { 80622, 10, -4 }, { 100497, 10, -4 }, { 104176, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 105109, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 90327, 10, -4 }, { 98418, 10, -4 }, { 100109, 10, -4 }, { 115054, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 89606, 10, -4 }, { 84127, 10, -4 }, { 89679, 10, -4 }, { 115702, 10, -4 }, { 12122, 10, -3 }, { 114406, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -4, 10, 0 }, { 1, 10, 0 }, { 18849, 10, -4 }, { -1616, 10, -3 }, { 1, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 1636, 10, -4 }, { 25, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -4945, 10, -4 }, { 9067, 10, -4 }, { -7024, 10, -4 }, { 2681, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { 11192, 10, -4 }, { -4945, 10, -4 }, { -11111, 10, -4 }, { -3485, 10, -4 }, { 3329, 10, -4 }, { 8847, 10, -4 }, { 381, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -69, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 17, 18, 19, 21, 23, 23, 25, 27, 28, 29 }, aid2 { 17, 22, 2, 18, 19, 21, 22, 25, 27, 28, 29, 30, 30 } } } } } }, 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 { 71, 10, 1 } }, { 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B38004400000000000000000000000001600000003C40 0000000000000001C000001E06100000000C0EE5DA26BECF93C81408A80235F75C0282D820752F 3008D8317F6ED80E26FAE5B79F8731A866D631F8E9C79D51020C00200000020010000040000004 002000000000000000'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 "[2-(5-chloro-2-methoxy-anilino)-2-oxo-ethyl] 2-(1-methyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylpyridine-3-carboxylate" }, { 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 "2-[(1-methyl-2,5-dioxo-3-pyrrolidinyl)thio]-3-pyridinecarb oxylic acid [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] ester" }, { 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 "[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate" }, { 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 "[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate" }, { 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 "[2-[(5-chloranyl-2-methoxy-phenyl)amino]-2-oxidanylidene-e thyl] 2-[1-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpyridine-3-carboxyl ate" }, { 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 "2-[(2,5-diketo-1-methyl-pyrrolidin-3-yl)thio]nicotinic acid [2-(5-chloro-2-methoxy-anilino)-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18ClN3O6S/c1-24-17(26)9-15(19(24)27)31-18-12( 4-3-7-22-18)20(28)30-10-16(25)23-13-8-11(21)5-6-14(13)29-2/h3-8,15H,9-10H2,1-2 H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RMQXZBQQVDUHPL-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 { 21, 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 "463.0604842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18ClN3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=C(C=CC(=C3)C l)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=C(C=CC(=C3)C l)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 14, 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 "463.0604842" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }