PC-Compounds ::= { { id { id cid 53383350 }, 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, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 12, 13, 24, 34, 37, 38, 8, 11, 13, 12, 29, 45, 16, 17, 9, 12, 39, 10, 15, 14, 18, 16, 19, 17, 20, 22, 21, 40, 23, 24, 25, 42, 26, 41, 21, 43, 44, 27, 46, 28, 47, 30, 27, 48, 28, 49, 50, 51, 31, 32, 33, 52, 35, 53, 36, 54, 34, 55, 56, 37, 57, 37, 58, 59, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 39, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 6134, 10, -3 }, { 95981, 10, -4 }, { 97026, 10, -4 }, { 25, 10, -1 }, { 7866, 10, -3 }, { 65001, 10, -4 }, { 7866, 10, -3 }, { 7866, 10, -3 }, { 8732, 10, -3 }, { 8732, 10, -3 }, { 7, 10, 0 }, { 7, 10, 0 }, { 8732, 10, -3 }, { 95981, 10, -4 }, { 95981, 10, -4 }, { 7, 10, 0 }, { 8732, 10, -3 }, { 7822, 10, -3 }, { 6106, 10, -3 }, { 104641, 10, -4 }, { 104641, 10, -4 }, { 96141, 10, -4 }, { 6106, 10, -3 }, { 95981, 10, -4 }, { 7814, 10, -3 }, { 52, 10, -1 }, { 87161, 10, -4 }, { 52, 10, -1 }, { 55, 10, -1 }, { 105116, 10, -4 }, { 5, 10, 0 }, { 5, 10, 0 }, { 111807, 10, -4 }, { 106807, 10, -4 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 73291, 10, -4 }, { 95981, 10, -4 }, { 61132, 10, -4 }, { 72887, 10, -4 }, { 11001, 10, -3 }, { 11001, 10, -3 }, { 681, 10, -2 }, { 101546, 10, -4 }, { 61132, 10, -4 }, { 72759, 10, -4 }, { 46642, 10, -4 }, { 87185, 10, -4 }, { 46642, 10, -4 }, { 106405, 10, -4 }, { 531, 10, -2 }, { 531, 10, -2 }, { 117974, 10, -4 }, { 109329, 10, -4 }, { 369, 10, -2 }, { 369, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 } }, y { { -3166, 10, -4 }, { 6834, 10, -4 }, { 36779, 10, -4 }, { -16826, 10, -4 }, { 6834, 10, -4 }, { -16827, 10, -4 }, { 26834, 10, -4 }, { -3166, 10, -4 }, { -8166, 10, -4 }, { -18166, 10, -4 }, { 11834, 10, -4 }, { -8166, 10, -4 }, { 11834, 10, -4 }, { -23166, 10, -4 }, { -3166, 10, -4 }, { 21834, 10, -4 }, { 21834, 10, -4 }, { -23234, 10, -4 }, { 6488, 10, -4 }, { -18166, 10, -4 }, { -8166, 10, -4 }, { -33581, 10, -4 }, { 27181, 10, -4 }, { 26834, 10, -4 }, { -3365, 10, -3 }, { 11626, 10, -4 }, { -38858, 10, -4 }, { 22042, 10, -4 }, { -16826, 10, -4 }, { 22767, 10, -4 }, { -25487, 10, -4 }, { -8166, 10, -4 }, { 30198, 10, -4 }, { 38858, 10, -4 }, { -25487, 10, -4 }, { -8166, 10, -4 }, { -16826, 10, -4 }, { -25486, 10, -4 }, { -66, 10, -4 }, { 3034, 10, -4 }, { 288, 10, -4 }, { -20072, 10, -4 }, { -21266, 10, -4 }, { -5066, 10, -4 }, { -22196, 10, -4 }, { -36619, 10, -4 }, { 3338, 10, -3 }, { -3673, 10, -3 }, { 8505, 10, -4 }, { -45058, 10, -4 }, { 25163, 10, -4 }, { 16702, 10, -4 }, { -30856, 10, -4 }, { -2796, 10, -4 }, { 2955, 10, -3 }, { 44522, 10, -4 }, { -30856, 10, -4 }, { -2796, 10, -4 }, { -22386, 10, -4 }, { -30856, 10, -4 }, { -28586, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 16, 18, 19, 20, 22, 23, 24, 25, 26, 29, 29, 30, 31, 32, 33, 35, 36 }, aid2 { 24, 34, 11, 13, 16, 17, 12, 10, 15, 14, 18, 16, 19, 17, 20, 22, 21, 23, 25, 26, 21, 27, 28, 30, 27, 28, 31, 32, 33, 35, 36, 34, 37, 37 } } } } } }, 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 { 884, 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 '00000371E07B38000000000000000000000000000001200000003060 C1820000000000C1D400001E00100000000C2CE1980632C6C3C00440A803AD72D4048208002522 00088801AE7CD80C66BECCB5BB963928E6F611C8E987B8C8C08E80400200001000200080040000 200040000000000000'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-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N-(4-methoxyphenyl)- 2-(1-naphthyl)acetamide" }, { 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-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N-(4-methoxyphenyl) -2-(1-naphthalenyl)acetamide" }, { 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-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methox yphenyl)-2-naphthalen-1-ylacetamide" }, { 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-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methoxyphenyl )-2-naphthalen-1-ylacetamide" }, { 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-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-(4-me thoxyphenyl)-2-naphthalen-1-yl-ethanamide" }, { 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-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-N-(4-methoxyphenyl) -2-(1-naphthyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H23N3O4/c1-37-22-17-15-21(16-18-22)32-30(35)29 (24-11-6-9-20-8-2-3-10-23(20)24)34-26-13-5-4-12-25(26)33-28(31(34)36)27-14-7-1 9-38-27/h2-19,29H,1H3,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QRMDPVVHHIPDAN-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 { 58, 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 "501.16885622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H23N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=CC3=CC=CC=C32)N4C5=CC=CC=C5N= C(C4=O)C6=CC=CO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=CC3=CC=CC=C32)N4C5=CC=CC=C5N= C(C4=O)C6=CC=CO6" }, { 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 { 841, 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 "501.16885622" } }, count { heavy-atom 38, 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 } } }