PC-Compounds ::= { { id { id cid 18893761 }, 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, 52, 53 }, element { cl, s, o, 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, c, h, h, 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, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 29, 29, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 31, 13, 18, 15, 16, 21, 26, 25, 32, 21, 30, 33, 28, 15, 16, 17, 18, 23, 24, 28, 45, 14, 15, 34, 16, 35, 36, 37, 38, 39, 19, 20, 21, 22, 40, 23, 41, 42, 25, 27, 29, 28, 43, 44, 31, 46, 30, 47, 31, 48, 49, 50, 51, 52, 53 }, order { single, single, single, double, double, single, single, 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, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 15, below 34, 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, 50, 51, 52, 53 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 100497, 10, -4 }, { 104176, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 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 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 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 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 } }, y { { -325, 10, -2 }, { 175, 10, -2 }, { 26349, 10, -4 }, { -866, 10, -3 }, { 175, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { 9136, 10, -4 }, { 325, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 2555, 10, -4 }, { 16567, 10, -4 }, { 476, 10, -4 }, { 10181, 10, -4 }, { 275, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -475, 10, -2 }, { 18692, 10, -4 }, { 2555, 10, -4 }, { -3611, 10, -4 }, { 4015, 10, -4 }, { 10829, 10, -4 }, { 16347, 10, -4 }, { 456, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 6, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 18, 19, 20, 22, 24, 24, 25, 27, 29, 30 }, aid2 { 18, 23, 2, 19, 20, 22, 23, 25, 27, 29, 31, 30, 31 } } } } } }, 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 { 757, 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 9 }, { 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 9 }, { 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 7008D8317F6FD80E27FBE5B79F8731A867D635F8E9C7BD710E0C006000080200180000C0001004 003000000000000000'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-2,4-dimethoxy-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-2,4-dimethoxyanilino)-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-2,4-dimethoxyanilino)-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-2,4-dimethoxyanilino)-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-2,4-dimethoxy-phenyl)amino]-2-oxidanylide ne-ethyl] 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-2,4-dimethoxy-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/C21H20ClN3O7S/c1-25-18(27)9-16(20(25)28)33-19-11( 5-4-6-23-19)21(29)32-10-17(26)24-13-7-12(22)14(30-2)8-15(13)31-3/h4-8,16H,9-10 H2,1-3H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CPTIMBUJIWAGKW-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 "493.0710489" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20ClN3O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.9" }, { 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=CC(=C(C=C3OC )OC)Cl" }, { 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=CC(=C(C=C3OC )OC)Cl" }, { 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 { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.0710489" } }, count { heavy-atom 33, 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 } } }