PC-Compounds ::= { { id { id cid 53113021 }, 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 }, element { o, o, o, o, o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 18, 15, 28, 24, 27, 23, 30, 20, 23, 10, 16, 19, 20, 37, 10, 11, 12, 14, 13, 15, 31, 16, 32, 17, 33, 17, 23, 34, 20, 35, 36, 21, 22, 25, 38, 26, 39, 25, 26, 40, 41, 29, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 63981, 10, -4 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 86671, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 }, { 95522, 10, -4 }, { 103991, 10, -4 }, { 101722, 10, -4 } }, y { { -175, 10, -2 }, { -27258, 10, -4 }, { 425, 10, -2 }, { -425, 10, -2 }, { 25, 10, -2 }, { -575, 10, -2 }, { -475, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -27153, 10, -4 }, { -325, 10, -2 }, { -47847, 10, -4 }, { -32292, 10, -4 }, { -425, 10, -2 }, { -42708, 10, -4 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { -32225, 10, -4 }, { 575, 10, -2 }, { -475, 10, -2 }, { -20954, 10, -4 }, { -294, 10, -2 }, { -54046, 10, -4 }, { -45829, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -6, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { -26844, 10, -4 }, { -35304, 10, -4 }, { -37606, 10, -4 }, { 575, 10, -2 }, { 637, 10, -2 }, { 575, 10, -2 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 9, 10, 11, 12, 13, 14, 15, 19, 19, 21, 22, 24, 24 }, aid2 { 10, 16, 10, 11, 12, 14, 13, 15, 16, 17, 17, 21, 22, 25, 26, 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 { 566, 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 7 }, { 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CA19E0232CEF2C81400A80325F25C068288202722 20089821F66CD80E26F2C4B5BF873928E6D419D8E987FAC8B08E00400100000200000080020000 040000000000000000'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 "methyl 4-[2-(4-ethoxyanilino)-2-oxo-ethoxy]-6-methoxy-quinoline-2-carboxylate" }, { 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 "4-[2-(4-ethoxyanilino)-2-oxoethoxy]-6-methoxy-2-quinolinec arboxylic acid methyl ester" }, { 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 "methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-6-methoxyquinoline-2-carboxylate" }, { 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 "methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-6-methoxyquinoline-2-carboxylate" }, { 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 "methyl 4-[2-[(4-ethoxyphenyl)amino]-2-oxidanylidene-ethoxy]-6-methoxy-quinoline-2-ca rboxylate" }, { 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 "4-[2-keto-2-(p-phenetidino)ethoxy]-6-methoxy-quinaldic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H22N2O6/c1-4-29-15-7-5-14(6-8-15)23-21(25)13-3 0-20-12-19(22(26)28-3)24-18-10-9-16(27-2)11-17(18)20/h5-12H,4,13H2,1-3H3,(H,23 ,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "STUNCULMILWIGQ-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 { 36, 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 "410.14778643" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H22N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)NC(=O)COC2=CC(=NC3=C2C=C(C=C3)OC)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)NC(=O)COC2=CC(=NC3=C2C=C(C=C3)OC)C(=O)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 { 96, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.14778643" } }, count { heavy-atom 30, 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 } } }