PC-Compounds ::= { { id { id cid 67892095 }, 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 }, element { o, o, o, o, n, 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, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 33, 33 }, aid2 { 17, 28, 18, 29, 22, 32, 9, 11, 10, 12, 13, 22, 37, 21, 22, 40, 10, 14, 15, 12, 17, 18, 14, 16, 34, 16, 35, 36, 19, 20, 23, 38, 24, 39, 26, 27, 28, 41, 29, 42, 30, 31, 32, 30, 43, 31, 44, 45, 46, 47, 48, 33, 49, 50, 51 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 142436, 10, -4 }, { 134346, 10, -4 }, { 71961, 10, -4 }, { 28602, 10, -4 }, { 11598, 10, -3 }, { 11598, 10, -3 }, { 80679, 10, -4 }, { 63359, 10, -4 }, { 10732, 10, -3 }, { 10732, 10, -3 }, { 124641, 10, -4 }, { 124641, 10, -4 }, { 8932, 10, -3 }, { 98381, 10, -4 }, { 98381, 10, -4 }, { 8932, 10, -3 }, { 133301, 10, -4 }, { 133301, 10, -4 }, { 134346, 10, -4 }, { 142436, 10, -4 }, { 54679, 10, -4 }, { 72, 10, -1 }, { 144128, 10, -4 }, { 149128, 10, -4 }, { 3732, 10, -3 }, { 46038, 10, -4 }, { 54641, 10, -4 }, { 149128, 10, -4 }, { 144128, 10, -4 }, { 37359, 10, -4 }, { 45961, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 98452, 10, -4 }, { 98452, 10, -4 }, { 83963, 10, -4 }, { 80703, 10, -4 }, { 129739, 10, -4 }, { 143725, 10, -4 }, { 63383, 10, -4 }, { 146649, 10, -4 }, { 155294, 10, -4 }, { 46062, 10, -4 }, { 59998, 10, -4 }, { 155294, 10, -4 }, { 146649, 10, -4 }, { 32002, 10, -4 }, { 45937, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -5933, 10, -4 }, { 19945, 10, -4 }, { 4725, 10, -4 }, { 19558, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -10241, 10, -4 }, { -10308, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5208, 10, -4 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { 5208, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -19945, 10, -4 }, { 5933, 10, -4 }, { -5342, 10, -4 }, { -5275, 10, -4 }, { -22024, 10, -4 }, { 13364, 10, -4 }, { 4591, 10, -4 }, { -10375, 10, -4 }, { 4658, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { -5408, 10, -4 }, { 9625, 10, -4 }, { 9558, 10, -4 }, { 4525, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { -16442, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { -16508, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { -16575, 10, -4 }, { 7779, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { -8529, 10, -4 }, { 15825, 10, -4 }, { 9882, 10, -4 }, { 1404, 10, -4 }, { -833, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 9, 9, 10, 11, 13, 13, 15, 17, 18, 19, 20, 21, 21, 23, 24, 25, 25, 26, 27 }, aid2 { 17, 28, 18, 29, 9, 11, 10, 12, 10, 14, 15, 12, 14, 16, 16, 19, 20, 23, 24, 26, 27, 28, 29, 30, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 698, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB8000000000000000000000000000001224000003C60 80000000000000B1FE00001E00100000000C0CA19E0233C4B2C81440A803AC72D4048288242732 20089821B67CD88E66FAC4F5FB973DA8EED413D8E9E7DBD9A39E08008000040000201001000008 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-acetylphenyl)-3-[2,3-bis(2-furyl)quinoxalin-6-yl]urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-acetylphenyl)-3-[2,3-bis(2-furanyl)-6-quinoxalinyl]ur ea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-acetylphenyl)-3-[2,3-bis(furan-2-yl)quinoxalin-6-yl]u rea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-acetylphenyl)-3-[2,3-bis(furan-2-yl)quinoxalin-6-yl]u rea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-ethanoylphenyl )urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-acetylphenyl)-3-[2,3-bis(2-furyl)quinoxalin-6-yl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H18N4O4/c1-15(30)16-6-8-17(9-7-16)26-25(31)27- 18-10-11-19-20(14-18)29-24(22-5-3-13-33-22)23(28-19)21-4-2-12-32-21/h2-14H,1H3 ,(H2,26,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LGYPPKDAMBTJHH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.13280507" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H18N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO 4)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO 4)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 "2021.10.14" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.13280507" } }, count { heavy-atom 33, 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 } } }