PC-Compounds ::= { { id { id cid 54586800 }, 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 }, element { 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, c, c, c, c, 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, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 32, 17, 33, 25, 8, 10, 9, 11, 12, 25, 40, 19, 25, 47, 9, 13, 14, 11, 16, 17, 13, 15, 37, 15, 38, 39, 26, 27, 20, 21, 22, 23, 24, 28, 29, 23, 41, 24, 42, 43, 44, 30, 45, 31, 46, 34, 48, 35, 49, 32, 50, 33, 51, 52, 53, 36, 54, 36, 55, 56 }, order { single, single, single, single, 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, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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, 56 }, conformers { { x { { 151154, 10, -4 }, { 143064, 10, -4 }, { 80679, 10, -4 }, { 124698, 10, -4 }, { 124698, 10, -4 }, { 89397, 10, -4 }, { 72077, 10, -4 }, { 116038, 10, -4 }, { 116038, 10, -4 }, { 133359, 10, -4 }, { 133359, 10, -4 }, { 98038, 10, -4 }, { 107099, 10, -4 }, { 107099, 10, -4 }, { 98038, 10, -4 }, { 142019, 10, -4 }, { 142019, 10, -4 }, { 46038, 10, -4 }, { 63397, 10, -4 }, { 37359, 10, -4 }, { 46077, 10, -4 }, { 54679, 10, -4 }, { 54756, 10, -4 }, { 63359, 10, -4 }, { 80718, 10, -4 }, { 143064, 10, -4 }, { 151154, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 152846, 10, -4 }, { 157846, 10, -4 }, { 157846, 10, -4 }, { 152846, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 10717, 10, -3 }, { 10717, 10, -3 }, { 92681, 10, -4 }, { 89421, 10, -4 }, { 4072, 10, -3 }, { 54655, 10, -4 }, { 5478, 10, -3 }, { 68716, 10, -4 }, { 138457, 10, -4 }, { 152443, 10, -4 }, { 72101, 10, -4 }, { 42678, 10, -4 }, { 28742, 10, -4 }, { 155367, 10, -4 }, { 164012, 10, -4 }, { 164012, 10, -4 }, { 155367, 10, -4 }, { 28617, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 } }, y { { -7183, 10, -4 }, { 18695, 10, -4 }, { 3475, 10, -4 }, { -1125, 10, -3 }, { 875, 10, -3 }, { -11492, 10, -4 }, { -11558, 10, -4 }, { -625, 10, -3 }, { 375, 10, -3 }, { -625, 10, -3 }, { 375, 10, -3 }, { -6458, 10, -4 }, { -11597, 10, -4 }, { 9096, 10, -4 }, { 3958, 10, -4 }, { -1125, 10, -3 }, { 875, 10, -3 }, { 3341, 10, -4 }, { -6592, 10, -4 }, { 8308, 10, -4 }, { -6659, 10, -4 }, { 8375, 10, -4 }, { -11625, 10, -4 }, { 3408, 10, -4 }, { -6525, 10, -4 }, { -21195, 10, -4 }, { 4683, 10, -4 }, { 18308, 10, -4 }, { 3275, 10, -4 }, { -23274, 10, -4 }, { 12114, 10, -4 }, { -14614, 10, -4 }, { 20774, 10, -4 }, { 23274, 10, -4 }, { 8241, 10, -4 }, { 18241, 10, -4 }, { -17796, 10, -4 }, { 15296, 10, -4 }, { 7079, 10, -4 }, { -17692, 10, -4 }, { -9779, 10, -4 }, { 14575, 10, -4 }, { -17825, 10, -4 }, { 6529, 10, -4 }, { -25344, 10, -4 }, { -1382, 10, -4 }, { -17758, 10, -4 }, { 21428, 10, -4 }, { -2925, 10, -4 }, { -28938, 10, -4 }, { 11466, 10, -4 }, { -13966, 10, -4 }, { 26438, 10, -4 }, { 29474, 10, -4 }, { 5121, 10, -4 }, { 2132, 10, -3 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 8, 8, 9, 10, 12, 12, 14, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 26, 27, 28, 29, 30, 31, 34, 35 }, aid2 { 16, 32, 17, 33, 8, 10, 9, 11, 9, 13, 14, 11, 13, 15, 15, 26, 27, 21, 22, 23, 24, 28, 29, 23, 24, 30, 31, 34, 35, 32, 33, 36, 36 } } } } } }, 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 { 723, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07BB0000000000000000000000000000001224000003C60 C1000000000000B1FE00001E00100000000C0CA19E0231C4B2C81440A803AC72D4048288242732 20089821B67CD88E66FAC4F5FB973DA8EED413D8E9E7DBD9E39E88008000040000201001000008 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-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-(4-phenylphenyl)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-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-(4-phenylphenyl)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-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-phenylphenyl)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-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-phenylphenyl)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-phenylphenyl)u rea" }, { 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-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-(4-phenylphenyl)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/C29H20N4O3/c34-29(30-21-12-10-20(11-13-21)19-6-2- 1-3-7-19)31-22-14-15-23-24(18-22)33-28(26-9-5-17-36-26)27(32-23)25-8-4-16-35-2 5/h1-18H,(H2,30,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YPMUHWQYTBJRQK-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 { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.15354051" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H20N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C(=N4)C 5=CC=CO5)C6=CC=CO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C(=N4)C 5=CC=CO5)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 "2021.10.14" }, value fval { 932, 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 "472.15354051" } }, count { heavy-atom 36, 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 } } }