PC-Compounds ::= { { id { id cid 53383339 }, 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, 62, 63 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 9, 15, 25, 33, 7, 11, 15, 8, 9, 38, 16, 19, 9, 10, 37, 12, 13, 14, 17, 18, 16, 20, 39, 40, 41, 42, 43, 44, 45, 46, 47, 19, 24, 22, 48, 23, 49, 25, 26, 50, 22, 23, 28, 51, 52, 27, 53, 29, 27, 54, 55, 30, 31, 32, 56, 34, 57, 35, 58, 33, 59, 60, 36, 61, 36, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 37, 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, 62, 63 }, conformers { { x { { 2934, 10, -3 }, { 63981, 10, -4 }, { 65026, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 2934, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 2068, 10, -3 }, { 3434, 10, -3 }, { 2434, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 73116, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 79808, 10, -4 }, { 74808, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 41291, 10, -4 }, { 43369, 10, -4 }, { 1758, 10, -3 }, { 1531, 10, -3 }, { 2378, 10, -3 }, { 2897, 10, -3 }, { 3744, 10, -3 }, { 39709, 10, -4 }, { 29709, 10, -4 }, { 2124, 10, -3 }, { 1897, 10, -3 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 29132, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 74405, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 85974, 10, -4 }, { 77329, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 } }, y { { -3512, 10, -4 }, { 6488, 10, -4 }, { 36433, 10, -4 }, { 6488, 10, -4 }, { -18512, 10, -4 }, { 26488, 10, -4 }, { -3512, 10, -4 }, { -23512, 10, -4 }, { -8512, 10, -4 }, { -8512, 10, -4 }, { 11488, 10, -4 }, { -28512, 10, -4 }, { -32172, 10, -4 }, { -14852, 10, -4 }, { 11488, 10, -4 }, { 21488, 10, -4 }, { -18512, 10, -4 }, { -3512, 10, -4 }, { 21488, 10, -4 }, { 6141, 10, -4 }, { -18512, 10, -4 }, { -23512, 10, -4 }, { -8512, 10, -4 }, { 26834, 10, -4 }, { 26488, 10, -4 }, { 1128, 10, -3 }, { 21696, 10, -4 }, { -23512, 10, -4 }, { 2242, 10, -3 }, { -33512, 10, -4 }, { -18512, 10, -4 }, { 29852, 10, -4 }, { 38512, 10, -4 }, { -38512, 10, -4 }, { -23512, 10, -4 }, { -33512, 10, -4 }, { -412, 10, -4 }, { -21612, 10, -4 }, { -23143, 10, -4 }, { -31612, 10, -4 }, { -33882, 10, -4 }, { -35272, 10, -4 }, { -37542, 10, -4 }, { -29072, 10, -4 }, { -11752, 10, -4 }, { -9483, 10, -4 }, { -17952, 10, -4 }, { -21612, 10, -4 }, { 2688, 10, -4 }, { -58, 10, -4 }, { -29712, 10, -4 }, { -5412, 10, -4 }, { 33034, 10, -4 }, { 8159, 10, -4 }, { 24817, 10, -4 }, { 16356, 10, -4 }, { -36612, 10, -4 }, { -12312, 10, -4 }, { 29204, 10, -4 }, { 44176, 10, -4 }, { -44712, 10, -4 }, { -20412, 10, -4 }, { -36612, 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 }, aid1 { 3, 3, 4, 4, 6, 6, 7, 10, 10, 11, 11, 15, 16, 17, 18, 20, 21, 21, 24, 25, 26, 28, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 25, 33, 11, 15, 16, 19, 9, 17, 18, 16, 20, 19, 24, 22, 23, 26, 22, 23, 27, 29, 27, 30, 31, 32, 34, 35, 33, 36, 36 } } } } } }, 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 { 82, 10, 1 } }, { 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 4 }, { 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 '00000371E07B30000000000000000000000000000001200000003060 C100000000000081D400001E00100000000CACE1980632C483C00440A803AD72D4048208002522 00088801AE7CD80C66BECCB5BB963928E6F611C8E98798C8C08EC0000000000000208000000000 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 "N-tert-butyl-2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-2-(4-ph enylphenyl)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 "N-tert-butyl-2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-2-(4-p henylphenyl)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 "N-tert-butyl-2-[3-(furan-2-yl)-2-oxoquinoxal in-1-yl]-2-(4-phenylphenyl)acetamide" }, { 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 "N-tert-butyl-2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-2-(4- phenylphenyl)acetamide" }, { 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 "N-tert-butyl-2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin- 1-yl]-2-(4-phenylphenyl)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 "N-tert-butyl-2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-2-(4-p henylphenyl)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/C30H27N3O3/c1-30(2,3)32-28(34)27(22-17-15-21(16-1 8-22)20-10-5-4-6-11-20)33-24-13-8-7-12-23(24)31-26(29(33)35)25-14-9-19-36-25/h 4-19,27H,1-3H3,(H,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NZGCEWTXLXXNSZ-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 { 56, 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 "477.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.6" }, { 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)(C)NC(=O)C(C1=CC=C(C=C1)C2=CC=CC=C2)N3C4=CC=CC=C4N=C( C3=O)C5=CC=CO5" }, { 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)(C)NC(=O)C(C1=CC=C(C=C1)C2=CC=CC=C2)N3C4=CC=CC=C4N=C( C3=O)C5=CC=CO5" }, { 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 { 749, 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 "477.20524173" } }, count { heavy-atom 36, 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 } } }