PC-Compounds ::= { { id { id cid 16009244 }, 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, 60, 61 }, element { 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 13, 17, 31, 16, 20, 32, 35, 8, 11, 12, 20, 27, 44, 9, 14, 13, 15, 11, 13, 16, 38, 20, 36, 37, 18, 39, 17, 40, 19, 18, 41, 22, 23, 24, 25, 26, 24, 42, 25, 43, 45, 46, 28, 47, 48, 29, 30, 49, 50, 51, 32, 52, 33, 53, 54, 55, 56, 34, 34, 57, 58, 59, 60, 61 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 60, 61 }, conformers { { x { { 63981, 10, -4 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 81301, 10, -4 }, { 124602, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 84592, 10, -4 }, { 98622, 10, -4 }, { 67272, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 111957, 10, -4 }, { 119928, 10, -4 }, { 127703, 10, -4 }, { 129972, 10, -4 }, { 121502, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 95522, 10, -4 }, { 103991, 10, -4 }, { 101722, 10, -4 } }, y { { 45, 10, -1 }, { 35242, 10, -4 }, { 45, 10, -1 }, { 5, 10, -1 }, { -4, 10, 0 }, { 15, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { 14653, 10, -4 }, { 35347, 10, -4 }, { 35, 10, -1 }, { 30208, 10, -4 }, { 19792, 10, -4 }, { 3, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 30275, 10, -4 }, { -3, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { 6077, 10, -4 }, { -826, 10, -4 }, { 169, 10, -2 }, { 8454, 10, -4 }, { 41546, 10, -4 }, { 16671, 10, -4 }, { 169, 10, -2 }, { 412, 10, -2 }, { -131, 10, -2 }, { 88, 10, -2 }, { 331, 10, -2 }, { 1025, 10, -3 }, { 1025, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25369, 10, -4 }, { -281, 10, -2 }, { -38, 10, -2 }, { 35656, 10, -4 }, { 27196, 10, -4 }, { 24894, 10, -4 }, { -119, 10, -2 }, { -281, 10, -2 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 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, aromatic }, aid1 { 6, 6, 8, 8, 9, 9, 10, 10, 14, 15, 17, 19, 19, 21, 21, 22, 23, 27, 27, 29, 30, 32, 33 }, aid2 { 8, 11, 9, 14, 13, 15, 11, 13, 18, 17, 18, 22, 23, 24, 25, 24, 25, 29, 30, 32, 33, 34, 34 } } } } } }, 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 { 803, 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 6 }, { 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 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 '00000371E07B38000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C0CC1980632C683C004008802A55650008208002522 000888018E6CC80C663ACCB5BB9431A866D419C8E9C7BAD9F39E40400102000200008080020400 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 "2-[3-(4-ethylbenzoyl)-6-methoxy-4-oxo-1-quinolyl]-N-(3-met hoxyphenyl)acetamide" }, { 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-[3-[(4-ethylphenyl)-oxomethyl]-6-methoxy-4-oxo-1-quinoli nyl]-N-(3-methoxyphenyl)acetamide" }, { 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-[3-(4-ethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide" }, { 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-[3-(4-ethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]-N-(3-m ethoxyphenyl)acetamide" }, { 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-[3-(4-ethylphenyl)carbonyl-6-methoxy-4-oxidanylidene-qui nolin-1-yl]-N-(3-methoxyphenyl)ethanamide" }, { 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-[3-(4-ethylbenzoyl)-4-keto-6-methoxy-1-quinolyl]-N-(3-me thoxyphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H26N2O5/c1-4-18-8-10-19(11-9-18)27(32)24-16-30 (25-13-12-22(35-3)15-23(25)28(24)33)17-26(31)29-20-6-5-7-21(14-20)34-2/h5-16H, 4,17H2,1-3H3,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DVTPCRCVITUEFU-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 { 49, 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 "470.18417193" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H26N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "470.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)C(=O)C2=CN(C3=C(C2=O)C=C(C=C3)OC)CC(=O)NC4= CC(=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)C(=O)C2=CN(C3=C(C2=O)C=C(C=C3)OC)CC(=O)NC4= CC(=CC=C4)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 { 849, 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 "470.18417193" } }, count { heavy-atom 35, 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 } } }