PC-Compounds ::= { { id { id cid 68263680 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32 }, aid2 { 7, 10, 22, 32, 23, 8, 14, 11, 13, 16, 23, 44, 8, 12, 11, 10, 12, 33, 34, 35, 36, 22, 37, 14, 19, 20, 16, 18, 38, 39, 40, 41, 19, 21, 23, 24, 25, 42, 21, 43, 45, 29, 27, 46, 28, 47, 27, 28, 31, 48, 49, 30, 50, 32, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 134231, 10, -4 }, { 134231, 10, -4 }, { 80602, 10, -4 }, { 115865, 10, -4 }, { 115865, 10, -4 }, { 71884, 10, -4 }, { 133185, 10, -4 }, { 124525, 10, -4 }, { 149012, 10, -4 }, { 144012, 10, -4 }, { 124525, 10, -4 }, { 142321, 10, -4 }, { 107205, 10, -4 }, { 107205, 10, -4 }, { 54564, 10, -4 }, { 63243, 10, -4 }, { 89204, 10, -4 }, { 45923, 10, -4 }, { 98265, 10, -4 }, { 98265, 10, -4 }, { 89204, 10, -4 }, { 133185, 10, -4 }, { 80564, 10, -4 }, { 37243, 10, -4 }, { 45961, 10, -4 }, { 28641, 10, -4 }, { 28602, 10, -4 }, { 3732, 10, -3 }, { 142321, 10, -4 }, { 149012, 10, -4 }, { 2, 10, 0 }, { 144012, 10, -4 }, { 153161, 10, -4 }, { 154028, 10, -4 }, { 149676, 10, -4 }, { 142096, 10, -4 }, { 14361, 10, -3 }, { 58531, 10, -4 }, { 5056, 10, -3 }, { 59276, 10, -4 }, { 67247, 10, -4 }, { 98337, 10, -4 }, { 98337, 10, -4 }, { 7186, 10, -3 }, { 83847, 10, -4 }, { 37219, 10, -4 }, { 51343, 10, -4 }, { 23221, 10, -4 }, { 37344, 10, -4 }, { 14361, 10, -3 }, { 155178, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 146534, 10, -4 } }, y { { 21671, 10, -4 }, { -1822, 10, -3 }, { -18516, 10, -4 }, { 11725, 10, -4 }, { -8275, 10, -4 }, { -355, 10, -3 }, { 11725, 10, -4 }, { 6725, 10, -4 }, { 15089, 10, -4 }, { 2375, 10, -3 }, { -3275, 10, -4 }, { 7658, 10, -4 }, { -3275, 10, -4 }, { 6725, 10, -4 }, { -3616, 10, -4 }, { -8583, 10, -4 }, { -3483, 10, -4 }, { -865, 10, -3 }, { -8621, 10, -4 }, { 12072, 10, -4 }, { 6934, 10, -4 }, { -8275, 10, -4 }, { -8516, 10, -4 }, { -3683, 10, -4 }, { -1865, 10, -3 }, { -18716, 10, -4 }, { -8716, 10, -4 }, { -23683, 10, -4 }, { -4207, 10, -4 }, { -11639, 10, -4 }, { -2375, 10, -3 }, { -20299, 10, -4 }, { 10482, 10, -4 }, { 18734, 10, -4 }, { 26272, 10, -4 }, { 29646, 10, -4 }, { 1593, 10, -4 }, { 1148, 10, -4 }, { 1118, 10, -4 }, { -13348, 10, -4 }, { -13317, 10, -4 }, { -14821, 10, -4 }, { 18272, 10, -4 }, { 265, 10, -3 }, { 10054, 10, -4 }, { 2517, 10, -4 }, { -21729, 10, -4 }, { -5637, 10, -4 }, { -29883, 10, -4 }, { 1857, 10, -4 }, { -10991, 10, -4 }, { -18392, 10, -4 }, { -2687, 10, -3 }, { -29107, 10, -4 }, { -25963, 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 { 2, 2, 4, 4, 5, 5, 8, 13, 13, 14, 17, 17, 18, 18, 20, 22, 24, 25, 26, 26, 29, 30 }, aid2 { 22, 32, 8, 14, 11, 13, 11, 14, 19, 20, 19, 21, 24, 25, 21, 29, 27, 28, 27, 28, 30, 32 } } } } } }, 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 { 675, 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 5 }, { 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 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 '00000371E07B30000000000000000000000000000001220000003C60 80000000000000B1FC00001E00100000000C0CE19E0632C4B2C81440A803AD72D4048288242732 200898A1BE7CD80E66FAC4B5BB9739A8E6D611D8E9C7DED9E39E48000040000000209000008000 000040000000000000'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-(2,3-dihydrofuran-5-yl)-3-(2-furyl)-N-[2-(p-tolyl)ethyl] quinoxaline-6-carboxamide" }, { 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-(2,3-dihydrofuran-5-yl)-3-(2-furanyl)-N-[2-(4-methylphen yl)ethyl]-6-quinoxalinecarboxamide" }, { 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-(2,3-dihydrofuran-5-yl)-3-(furan-2-yl)-N-[2-(4-me thylphenyl)ethyl]quinoxaline-6-carboxamide" }, { 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-(2,3-dihydrofuran-5-yl)-3-(furan-2-yl)-N-[2-(4-methylphe nyl)ethyl]quinoxaline-6-carboxamide" }, { 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-(2,3-dihydrofuran-5-yl)-3-(furan-2-yl)-N-[2-(4-methylphe nyl)ethyl]quinoxaline-6-carboxamide" }, { 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-(2,3-dihydrofuran-5-yl)-3-(2-furyl)-N-[2-(p-tolyl)ethyl] quinoxaline-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H23N3O3/c1-17-6-8-18(9-7-17)12-13-27-26(30)19- 10-11-20-21(16-19)29-25(23-5-3-15-32-23)24(28-20)22-4-2-14-31-22/h3-11,15-16H, 2,12-14H2,1H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "URSLCRSWVRLWBH-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 { 41, 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 "425.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5 =CCCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5 =CCCO5" }, { 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 { 772, 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 "425.17394160" } }, count { heavy-atom 32, 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 } } }