PC-Compounds ::= { { id { id cid 24344410 }, 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 }, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 10, 11, 18, 27, 23, 55, 19, 27, 8, 9, 12, 15, 19, 44, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 14, 16, 40, 17, 41, 16, 17, 42, 43, 19, 26, 45, 21, 23, 28, 24, 29, 23, 25, 27, 25, 46, 47, 48, 49, 50, 30, 51, 31, 52, 31, 53, 54 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 2, top 19, bottom 26, below 45, 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, 54, 55 }, conformers { { x { { 2, 10, 0 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 141523, 10, -4 }, { 141523, 10, -4 }, { 150583, 10, -4 }, { 150583, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 }, { 94651, 10, -4 }, { 123923, 10, -4 }, { 109893, 10, -4 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 141451, 10, -4 }, { 141451, 10, -4 }, { 155941, 10, -4 }, { 155941, 10, -4 }, { 129292, 10, -4 } }, y { { 1905, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { 405, 10, -3 }, { -2095, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { -11297, 10, -4 }, { 9397, 10, -4 }, { -6158, 10, -4 }, { 4258, 10, -4 }, { -699, 10, -4 }, { -699, 10, -4 }, { 17973, 10, -4 }, { 24876, 10, -4 }, { 10127, 10, -4 }, { 3224, 10, -4 }, { 288, 10, -2 }, { 288, 10, -2 }, { -905, 10, -3 }, { 1525, 10, -3 }, { -1715, 10, -3 }, { 715, 10, -3 }, { -1715, 10, -3 }, { -1405, 10, -3 }, { 1525, 10, -3 }, { 715, 10, -3 }, { -2095, 10, -3 }, { -2715, 10, -3 }, { -2095, 10, -3 }, { -17496, 10, -4 }, { 15596, 10, -4 }, { -9279, 10, -4 }, { 7379, 10, -4 }, { -2405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 15, 18, 20, 20, 20, 21, 21, 22, 22, 24, 28, 29, 30 }, aid2 { 13, 14, 16, 17, 16, 17, 26, 21, 23, 28, 24, 29, 23, 25, 25, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 615, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003C60 C1000000000000C15400001E00100800000C1CE1980632CEC3C00600880225D258028200002522 000888014C6CC80A2736C2B59F87714865F411D8F98798C8F08EC0008300001800008001060000 300000000000000000'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-methyl-2-(4-morpholinoanilino)-2-oxo-ethyl] 1-hydroxynaphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-hydroxy-2-naphthalenecarboxylic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] 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 "[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-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 "[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-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 "[1-[(4-morpholin-4-ylphenyl)amino]-1-oxidanylidene-propan- 2-yl] 1-oxidanylnaphthalene-2-carboxylate" }, { 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-hydroxynaphthalene-2-carboxylic acid [2-keto-1-methyl-2-(4-morpholinoanilino)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/C24H24N2O5/c1-16(31-24(29)21-11-6-17-4-2-3-5-20(1 7)22(21)27)23(28)25-18-7-9-19(10-8-18)26-12-14-30-15-13-26/h2-11,16,27H,12-15H 2,1H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GXJXAWVNCAMOFX-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 { 43, 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 "420.16852187" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=C(C4=CC=CC=C4C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=C(C4=CC=CC=C4C=C3)O" }, { 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 { 881, 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 "420.16852187" } }, 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 } } }