PC-Compounds ::= { { id { id cid 40622242 }, 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 }, 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, 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, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 20, 22, 17, 27, 18, 28, 19, 9, 11, 10, 12, 19, 22, 36, 21, 22, 10, 14, 15, 12, 17, 18, 14, 16, 19, 29, 16, 30, 31, 23, 24, 21, 32, 33, 34, 35, 25, 37, 26, 38, 27, 39, 28, 40, 41, 42 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 34807, 10, -4 }, { 114891, 10, -4 }, { 106801, 10, -4 }, { 53173, 10, -4 }, { 88435, 10, -4 }, { 88435, 10, -4 }, { 44455, 10, -4 }, { 26663, 10, -4 }, { 79775, 10, -4 }, { 79775, 10, -4 }, { 97096, 10, -4 }, { 97096, 10, -4 }, { 61775, 10, -4 }, { 70836, 10, -4 }, { 70836, 10, -4 }, { 61775, 10, -4 }, { 105756, 10, -4 }, { 105756, 10, -4 }, { 53134, 10, -4 }, { 25033, 10, -4 }, { 2, 10, 0 }, { 35814, 10, -4 }, { 106801, 10, -4 }, { 114891, 10, -4 }, { 116583, 10, -4 }, { 121583, 10, -4 }, { 121583, 10, -4 }, { 116583, 10, -4 }, { 70907, 10, -4 }, { 70907, 10, -4 }, { 56418, 10, -4 }, { 19379, 10, -4 }, { 26972, 10, -4 }, { 15834, 10, -4 }, { 14998, 10, -4 }, { 44431, 10, -4 }, { 102194, 10, -4 }, { 11618, 10, -3 }, { 119104, 10, -4 }, { 127749, 10, -4 }, { 127749, 10, -4 }, { 119104, 10, -4 } }, y { { -20082, 10, -4 }, { -5758, 10, -4 }, { 2012, 10, -3 }, { -20066, 10, -4 }, { -9825, 10, -4 }, { 10175, 10, -4 }, { -51, 10, -2 }, { -6101, 10, -4 }, { -4825, 10, -4 }, { 5175, 10, -4 }, { -4825, 10, -4 }, { 5175, 10, -4 }, { -5033, 10, -4 }, { -10172, 10, -4 }, { 10522, 10, -4 }, { 5383, 10, -4 }, { -9825, 10, -4 }, { 10175, 10, -4 }, { -10066, 10, -4 }, { -22199, 10, -4 }, { -13558, 10, -4 }, { -10133, 10, -4 }, { -1977, 10, -3 }, { 6108, 10, -4 }, { -21849, 10, -4 }, { 13539, 10, -4 }, { -13189, 10, -4 }, { 22199, 10, -4 }, { -16371, 10, -4 }, { 16721, 10, -4 }, { 8504, 10, -4 }, { -24743, 10, -4 }, { -28088, 10, -4 }, { -8967, 10, -4 }, { -17222, 10, -4 }, { 11, 10, -2 }, { -23919, 10, -4 }, { 43, 10, -4 }, { -27513, 10, -4 }, { 12891, 10, -4 }, { -12541, 10, -4 }, { 27863, 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 }, aid1 { 2, 2, 3, 3, 5, 5, 6, 6, 9, 9, 10, 11, 13, 13, 15, 17, 18, 23, 24, 25, 26 }, aid2 { 17, 27, 18, 28, 9, 11, 10, 12, 10, 14, 15, 12, 14, 16, 16, 23, 24, 25, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2015.09.10" }, 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 { 618, 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 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 4 }, { 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 '00000371C07BB0004000000000000000000000000001224400003C40 00000000000000B1FE00001E04100000000C0CE5DE06B1C4B2C81448A803AD72F4048298256732 30099821B67CD80E66FAC4BDBB9739A8E6C011D8E9C7DFD9A39E08000040000000201000008000 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-(4,5-dihydrothiazol-2-yl)-2,3-bis(2-furyl)quinoxaline-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-(4,5-dihydrothiazol-2-yl)-2,3-bis(2-furanyl)-6-quinoxali necarboxamide" }, { 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-(4,5-dihydro-1,3-thiazol-2-yl)-2,3-bis(furan-2-yl )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-(4,5-dihydro-1,3-thiazol-2-yl)-2,3-bis(furan-2-yl)quinox aline-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-(4,5-dihydro-1,3-thiazol-2-yl)-2,3-bis(furan-2-yl)quinox aline-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 "2,3-bis(2-furyl)-N-(2-thiazolin-2-yl)quinoxaline-6-carboxa mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H14N4O3S/c25-19(24-20-21-7-10-28-20)12-5-6-13- 14(11-12)23-18(16-4-2-9-27-16)17(22-13)15-3-1-8-26-15/h1-6,8-9,11H,7,10H2,(H,2 1,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZNVAQPNYWXYCAJ-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 { 24, 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 "390.07866149" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CSC(=N1)NC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)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 "C1CSC(=N1)NC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)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 { 119, 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 "390.07866149" } }, count { heavy-atom 28, 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 } } }