PC-Compounds ::= { { id { id cid 53383168 }, 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 }, element { o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 12, 13, 24, 32, 28, 33, 21, 36, 9, 10, 13, 12, 19, 39, 14, 15, 11, 12, 37, 14, 16, 17, 18, 15, 20, 21, 22, 38, 26, 40, 27, 41, 23, 29, 25, 42, 34, 25, 43, 24, 44, 28, 45, 30, 46, 30, 47, 31, 31, 48, 49, 50, 33, 51, 52, 53, 54, 35, 55, 36, 56, 57 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 12, 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 }, conformers { { x { { 46501, 10, -4 }, { 81142, 10, -4 }, { 38001, 10, -4 }, { 2008, 10, -3 }, { 82187, 10, -4 }, { 63821, 10, -4 }, { 55161, 10, -4 }, { 63821, 10, -4 }, { 63821, 10, -4 }, { 55161, 10, -4 }, { 72482, 10, -4 }, { 55161, 10, -4 }, { 72482, 10, -4 }, { 55161, 10, -4 }, { 72482, 10, -4 }, { 46222, 10, -4 }, { 72482, 10, -4 }, { 81142, 10, -4 }, { 46501, 10, -4 }, { 46222, 10, -4 }, { 81142, 10, -4 }, { 37161, 10, -4 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 37161, 10, -4 }, { 81142, 10, -4 }, { 89802, 10, -4 }, { 2918, 10, -3 }, { 37841, 10, -4 }, { 89802, 10, -4 }, { 2918, 10, -3 }, { 29021, 10, -4 }, { 2, 10, 0 }, { 90277, 10, -4 }, { 96969, 10, -4 }, { 91969, 10, -4 }, { 58452, 10, -4 }, { 46293, 10, -4 }, { 6053, 10, -3 }, { 67112, 10, -4 }, { 81142, 10, -4 }, { 46293, 10, -4 }, { 31804, 10, -4 }, { 5187, 10, -3 }, { 31804, 10, -4 }, { 81142, 10, -4 }, { 95172, 10, -4 }, { 37841, 10, -4 }, { 95172, 10, -4 }, { 23811, 10, -4 }, { 25048, 10, -4 }, { 3303, 10, -3 }, { 139, 10, -2 }, { 17864, 10, -4 }, { 91566, 10, -4 }, { 103135, 10, -4 }, { 9449, 10, -3 } }, y { { 4334, 10, -4 }, { 14334, 10, -4 }, { -41081, 10, -4 }, { -30734, 10, -4 }, { 44279, 10, -4 }, { 14334, 10, -4 }, { -10666, 10, -4 }, { 34334, 10, -4 }, { 4334, 10, -4 }, { 19334, 10, -4 }, { -666, 10, -4 }, { -666, 10, -4 }, { 19334, 10, -4 }, { 29334, 10, -4 }, { 29334, 10, -4 }, { 13988, 10, -4 }, { -10666, 10, -4 }, { 4334, 10, -4 }, { -15666, 10, -4 }, { 34681, 10, -4 }, { 34334, 10, -4 }, { 19126, 10, -4 }, { -25666, 10, -4 }, { -30666, 10, -4 }, { 29542, 10, -4 }, { -15666, 10, -4 }, { -666, 10, -4 }, { -25666, 10, -4 }, { -10666, 10, -4 }, { -10666, 10, -4 }, { -15666, 10, -4 }, { -46358, 10, -4 }, { -4115, 10, -3 }, { 30267, 10, -4 }, { 37698, 10, -4 }, { 46358, 10, -4 }, { 7434, 10, -4 }, { 7788, 10, -4 }, { -13766, 10, -4 }, { -13766, 10, -4 }, { 10534, 10, -4 }, { 4088, 10, -3 }, { 16005, 10, -4 }, { -28766, 10, -4 }, { 32663, 10, -4 }, { -21866, 10, -4 }, { 2434, 10, -4 }, { -4466, 10, -4 }, { -13766, 10, -4 }, { -12566, 10, -4 }, { -51118, 10, -4 }, { -51087, 10, -4 }, { -40042, 10, -4 }, { -46971, 10, -4 }, { 24202, 10, -4 }, { 3705, 10, -3 }, { 52022, 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 { 5, 5, 6, 6, 8, 8, 9, 10, 10, 11, 11, 13, 14, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 34, 35 }, aid2 { 21, 36, 10, 13, 14, 15, 12, 14, 16, 17, 18, 15, 20, 22, 26, 27, 23, 29, 25, 34, 25, 24, 28, 30, 30, 31, 31, 35, 36 } } } } } }, 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 { 843, 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 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 5 }, { 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 '00000371E07B38000000000000000000000000000001200000003460 C102000000000091D400001E00100000000C2CE1980630C683C00440A803AD72D4048208002522 00088801AEFCD80D66BECCB5BB96392AE6F619CAE987B8D8838E00400002000040200080000400 008040000000000000'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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-furyl)-2-oxo- quinoxalin-1-yl]-2-phenyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-furanyl)-2-ox o-1-quinoxalinyl]-2-phenylacetamide" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(furan-2- yl)-2-oxoquinoxalin-1-yl]-2-phenylacetamide" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(furan-2-yl)-2-o xoquinoxalin-1-yl]-2-phenylacetamide" }, { 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(furan-2-yl)-2-o xidanylidene-quinoxalin-1-yl]-2-phenyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-furyl)-2-keto -quinoxalin-1-yl]-2-phenyl-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/C28H21N3O5/c32-27(29-19-12-13-22-24(17-19)36-16-1 5-35-22)26(18-7-2-1-3-8-18)31-21-10-5-4-9-20(21)30-25(28(31)33)23-11-6-14-34-2 3/h1-14,17,26H,15-16H2,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BJZKZEXKEPKKMU-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 { 42, 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 "479.14812078" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H21N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=CC=C3)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 "C1COC2=C(O1)C=CC(=C2)NC(=O)C(C3=CC=CC=C3)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 { 934, 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 "479.14812078" } }, 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 } } }