PC-Compounds ::= { { id { id cid 59736729 }, 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 }, element { s, 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 20, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 26, 35, 22, 32, 23, 33, 19, 9, 12, 10, 13, 15, 19, 40, 21, 48, 49, 10, 14, 16, 14, 17, 19, 13, 22, 23, 36, 20, 21, 17, 37, 38, 20, 24, 26, 39, 25, 27, 28, 25, 41, 42, 29, 30, 43, 31, 44, 34, 45, 32, 46, 33, 47, 50, 51, 35, 52, 53 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 20689, 10, -4 }, { 116398, 10, -4 }, { 108308, 10, -4 }, { 54679, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 45961, 10, -4 }, { 28602, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 63282, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 72342, 10, -4 }, { 3732, 10, -3 }, { 72342, 10, -4 }, { 63282, 10, -4 }, { 28718, 10, -4 }, { 54641, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 107263, 10, -4 }, { 107263, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 28757, 10, -4 }, { 108308, 10, -4 }, { 116398, 10, -4 }, { 36869, 10, -4 }, { 118089, 10, -4 }, { 123089, 10, -4 }, { 123089, 10, -4 }, { 118089, 10, -4 }, { 33816, 10, -4 }, { 23816, 10, -4 }, { 72414, 10, -4 }, { 72414, 10, -4 }, { 57924, 10, -4 }, { 4274, 10, -3 }, { 45937, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 }, { 1037, 10, -2 }, { 117687, 10, -4 }, { 42758, 10, -4 }, { 120611, 10, -4 }, { 129255, 10, -4 }, { 23221, 10, -4 }, { 3396, 10, -3 }, { 129255, 10, -4 }, { 120611, 10, -4 }, { 37479, 10, -4 }, { 20191, 10, -4 } }, y { { -26888, 10, -4 }, { 843, 10, -3 }, { 34308, 10, -4 }, { -5879, 10, -4 }, { 4362, 10, -4 }, { 24362, 10, -4 }, { 9087, 10, -4 }, { 19021, 10, -4 }, { 9362, 10, -4 }, { 19362, 10, -4 }, { 9154, 10, -4 }, { 9362, 10, -4 }, { 19362, 10, -4 }, { 4016, 10, -4 }, { 4054, 10, -4 }, { 24709, 10, -4 }, { 1957, 10, -3 }, { -10979, 10, -4 }, { 4121, 10, -4 }, { -5946, 10, -4 }, { 9021, 10, -4 }, { 4362, 10, -4 }, { 24362, 10, -4 }, { -6013, 10, -4 }, { 3987, 10, -4 }, { -20979, 10, -4 }, { -5583, 10, -4 }, { 20295, 10, -4 }, { -26826, 10, -4 }, { -7662, 10, -4 }, { 27726, 10, -4 }, { 998, 10, -4 }, { 36387, 10, -4 }, { -36348, 10, -4 }, { -36387, 10, -4 }, { -2184, 10, -4 }, { 30908, 10, -4 }, { 22691, 10, -4 }, { -9025, 10, -4 }, { 15287, 10, -4 }, { -9133, 10, -4 }, { 7067, 10, -4 }, { -9731, 10, -4 }, { 1423, 10, -3 }, { -24887, 10, -4 }, { -13326, 10, -4 }, { 27078, 10, -4 }, { 221, 10, -2 }, { 22141, 10, -4 }, { 1646, 10, -4 }, { 42051, 10, -4 }, { -4135, 10, -3 }, { -41417, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 5, 5, 6, 6, 9, 9, 10, 11, 11, 12, 15, 15, 16, 18, 18, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31, 34 }, aid2 { 26, 35, 22, 32, 23, 33, 9, 12, 10, 13, 10, 14, 16, 14, 17, 13, 20, 21, 17, 20, 24, 25, 27, 28, 25, 29, 30, 31, 34, 32, 33, 35 } } } } } }, 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 { 743, 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 7 }, { 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 2 }, { 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 '00000371E07BB0004000000000000000000000000001224480003C60 80000000000000B1FE00001E04100000000C0CA5DE02B0C5B2C81448AC03AD72D4048388A4273A 30489839B67CD80E66FAE4B5BB9739A8E6D411F8E9C7DFD9A39E08000040000000201000008000 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-[2-amino-5-(2-thienyl)phenyl]-2,3-bis(2-furyl)quinoxalin e-6-carboxamide" }, { 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-amino-5-thiophen-2-ylphenyl)-2,3-bis(2-furanyl)-6-qui noxalinecarboxamide" }, { 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-amino-5-thiophen-2-ylphenyl)-2,3-bis(furan-2-y l)quinoxaline-6-carboxamide" }, { 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-amino-5-thiophen-2-ylphenyl)-2,3-bis(furan-2-yl)quino xaline-6-carboxamide" }, { 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-azanyl-5-thiophen-2-yl-phenyl)-2,3-bis(furan-2-yl)qui noxaline-6-carboxamide" }, { 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-amino-5-(2-thienyl)phenyl]-2,3-bis(2-furyl)quinoxalin e-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H18N4O3S/c28-18-9-7-16(24-6-3-13-35-24)14-20(1 8)31-27(32)17-8-10-19-21(15-17)30-26(23-5-2-12-34-23)25(29-19)22-4-1-11-33-22/ h1-15H,28H2,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPDSQMIBYCHUAF-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 "478.10996162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H18N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)C2=NC3=C(C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5 )N)N=C2C6=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 "C1=COC(=C1)C2=NC3=C(C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5 )N)N=C2C6=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 { 135, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.10996162" } }, count { heavy-atom 35, 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 } } }