PC-Compounds ::= { { id { id cid 58249505 }, 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, 54, 55, 56, 57, 58, 59 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 19, 14, 15, 26, 33, 28, 34, 7, 13, 30, 31, 18, 32, 12, 14, 35, 36, 13, 15, 37, 38, 14, 15, 39, 40, 20, 21, 25, 17, 18, 22, 29, 27, 23, 24, 23, 41, 24, 42, 26, 43, 45, 46, 31, 44, 28, 28, 47, 32, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 54804, 10, -4 }, { 80379, 10, -4 }, { 88865, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 11409, 10, -3 }, { 110891, 10, -4 }, { 5492, 10, -3 }, { 89212, 10, -4 }, { 106184, 10, -4 }, { 97698, 10, -4 }, { 8061, 10, -3 }, { 106069, 10, -4 }, { 89096, 10, -4 }, { 97583, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 63406, 10, -4 }, { 80726, 10, -4 }, { 71893, 10, -4 }, { 3732, 10, -3 }, { 72124, 10, -4 }, { 63291, 10, -4 }, { 97911, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 123636, 10, -4 }, { 100891, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 914, 10, -2 }, { 95305, 10, -4 }, { 108372, 10, -4 }, { 112277, 10, -4 }, { 99886, 10, -4 }, { 103791, 10, -4 }, { 86131, 10, -4 }, { 71821, 10, -4 }, { 3732, 10, -3 }, { 92037, 10, -4 }, { 72196, 10, -4 }, { 57886, 10, -4 }, { 3732, 10, -3 }, { 69338, 10, -4 }, { 121789, 10, -4 }, { 129554, 10, -4 }, { 125484, 10, -4 }, { 97189, 10, -4 }, { 69338, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -17848, 10, -4 }, { 1745, 10, -3 }, { 32549, 10, -4 }, { -28194, 10, -4 }, { -48194, 10, -4 }, { 4872, 10, -3 }, { 58194, 10, -4 }, { -48541, 10, -4 }, { 2551, 10, -4 }, { 3275, 10, -3 }, { 1765, 10, -3 }, { -2549, 10, -4 }, { 42749, 10, -4 }, { 1255, 10, -3 }, { 2765, 10, -3 }, { -33194, 10, -4 }, { -27847, 10, -4 }, { -43194, 10, -4 }, { -12748, 10, -4 }, { -12548, 10, -4 }, { 2351, 10, -4 }, { -28194, 10, -4 }, { -17648, 10, -4 }, { -2749, 10, -4 }, { 48533, 10, -4 }, { -33194, 10, -4 }, { -48194, 10, -4 }, { -43194, 10, -4 }, { -32986, 10, -4 }, { 4574, 10, -3 }, { 58078, 10, -4 }, { -43402, 10, -4 }, { -18194, 10, -4 }, { -58194, 10, -4 }, { -325, 10, -3 }, { 3698, 10, -4 }, { 26948, 10, -4 }, { 33897, 10, -4 }, { 11849, 10, -4 }, { 18798, 10, -4 }, { -15586, 10, -4 }, { 855, 10, -3 }, { -21994, 10, -4 }, { 46549, 10, -4 }, { -23847, 10, -4 }, { 289, 10, -4 }, { -54394, 10, -4 }, { -29865, 10, -4 }, { 39822, 10, -4 }, { 43892, 10, -4 }, { 51658, 10, -4 }, { 63052, 10, -4 }, { -46523, 10, -4 }, { -18194, 10, -4 }, { -11994, 10, -4 }, { -18194, 10, -4 }, { -58194, 10, -4 }, { -64394, 10, -4 }, { -58194, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 12, 12, 13, 16, 16, 16, 17, 18, 19, 19, 20, 21, 22, 25, 26, 27, 29 }, aid2 { 7, 13, 31, 18, 32, 20, 21, 25, 17, 18, 22, 29, 27, 23, 24, 23, 24, 26, 31, 28, 28, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 683, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 10 }, { 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 '00000371E07B38000000000000000000000000000001600000003C60 80000000000000B1FC00001E00080000000C0CC19E063EC6F2081400AA03B4774400928C2031A2 2018D8213EEC980D26FACCF5DB86BC2AE6C819CAE807F8F9FF9E20400102000240004080020400 048000000000000000'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 "1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-5-(2-methylpyr azol-3-yl)pentane-2,4-dione" }, { 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 "1-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-5-(2-methyl- 3-pyrazolyl)pentane-2,4-dione" }, { 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 "1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(2-methylpyr azol-3-yl)pentane-2,4-dione" }, { 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 "1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(2-methylpyr azol-3-yl)pentane-2,4-dione" }, { 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 "1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-(2-methylpyr azol-3-yl)pentane-2,4-dione" }, { 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 "1-[4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl]-5-(2-methylpyr azol-3-yl)pentane-2,4-dione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H25N3O5/c1-29-18(8-11-28-29)13-20(31)14-19(30) 12-17-4-6-21(7-5-17)34-24-9-10-27-23-16-26(33-3)25(32-2)15-22(23)24/h4-11,15-1 6H,12-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PMSOMVVMPYXSTN-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 { 31, 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 "459.17942091" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H25N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=CC=N1)CC(=O)CC(=O)CC2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC= C3)OC)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(=CC=N1)CC(=O)CC(=O)CC2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC= C3)OC)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 { 925, 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 "459.17942091" } }, count { heavy-atom 34, 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 } } }