PC-Compounds ::= { { id { id cid 51185902 }, 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 }, element { s, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 19, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 17, 19, 22, 26, 20, 21, 23, 11, 17, 17, 20, 35, 12, 23, 36, 18, 21, 37, 11, 13, 14, 19, 15, 16, 15, 28, 16, 29, 30, 31, 20, 32, 33, 34, 22, 24, 27, 25, 38, 26, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 49444, 10, -4 }, { 29013, 10, -4 }, { 47579, 10, -4 }, { 2, 10, 0 }, { 61765, 10, -4 }, { 36354, 10, -4 }, { 33566, 10, -4 }, { 44444, 10, -4 }, { 35823, 10, -4 }, { 44444, 10, -4 }, { 44444, 10, -4 }, { 44444, 10, -4 }, { 53104, 10, -4 }, { 35784, 10, -4 }, { 53104, 10, -4 }, { 35784, 10, -4 }, { 39444, 10, -4 }, { 31756, 10, -4 }, { 52534, 10, -4 }, { 37634, 10, -4 }, { 29945, 10, -4 }, { 34013, 10, -4 }, { 53104, 10, -4 }, { 43794, 10, -4 }, { 44839, 10, -4 }, { 35704, 10, -4 }, { 53104, 10, -4 }, { 58474, 10, -4 }, { 30414, 10, -4 }, { 58474, 10, -4 }, { 30414, 10, -4 }, { 26616, 10, -4 }, { 27449, 10, -4 }, { 58431, 10, -4 }, { 274, 10, -2 }, { 39075, 10, -4 }, { 41989, 10, -4 }, { 48402, 10, -4 }, { 50209, 10, -4 }, { 34415, 10, -4 }, { 46904, 10, -4 }, { 53104, 10, -4 }, { 59304, 10, -4 } }, y { { 131, 10, -3 }, { 61647, 10, -4 }, { 19581, 10, -4 }, { 42806, 10, -4 }, { -54078, 10, -4 }, { -8201, 10, -4 }, { 94, 10, -2 }, { -54078, 10, -4 }, { 35761, 10, -4 }, { -24078, 10, -4 }, { -14078, 10, -4 }, { -44078, 10, -4 }, { -29078, 10, -4 }, { -29078, 10, -4 }, { -39078, 10, -4 }, { -39078, 10, -4 }, { 131, 10, -3 }, { 26626, 10, -4 }, { -8201, 10, -4 }, { 18536, 10, -4 }, { 43851, 10, -4 }, { 52987, 10, -4 }, { -59078, 10, -4 }, { 55066, 10, -4 }, { 65011, 10, -4 }, { 69078, 10, -4 }, { -69078, 10, -4 }, { -25979, 10, -4 }, { -25979, 10, -4 }, { -42178, 10, -4 }, { -42178, 10, -4 }, { 30093, 10, -4 }, { 22166, 10, -4 }, { -10116, 10, -4 }, { 8752, 10, -4 }, { -57178, 10, -4 }, { 36409, 10, -4 }, { 50917, 10, -4 }, { 68111, 10, -4 }, { 75143, 10, -4 }, { -69078, 10, -4 }, { -75278, 10, -4 }, { -69078, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 6, 6, 10, 10, 11, 12, 12, 13, 14, 22, 24, 25 }, aid2 { 17, 19, 22, 26, 11, 17, 13, 14, 19, 15, 16, 15, 16, 24, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 554, 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 3 }, { 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 6 }, { 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 '00000371E07BB8004000000000000000000000000001624000003000 0000000000000001F000001E04100000000C0CE5DE06B3D592C81448AC03AD72F40282F8A9652A 390988B5FE6CD88E66B2E4BDBF973928ECD713D8E9A79897820E08000000000000001000000000 000000000000000000'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-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-2-oxo-ethy l]furan-2-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-[[4-(4-acetamidophenyl)-2-thiazolyl]amino]-2-oxoethyl ]-2-furancarboxamide" }, { 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-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino ]-2-oxoethyl]furan-2-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-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-oxo ethyl]furan-2-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-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-oxi danylidene-ethyl]furan-2-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-[[4-(4-acetamidophenyl)thiazol-2-yl]amino]-2-keto-eth yl]-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16N4O4S/c1-11(23)20-13-6-4-12(5-7-13)14-10-27 -18(21-14)22-16(24)9-19-17(25)15-3-2-8-26-15/h2-8,10H,9H2,1H3,(H,19,25)(H,20,2 3)(H,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QYCZINCRQJUDKH-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 { 17, 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 "384.08922618" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CNC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CNC(=O)C3=CC=CO3" }, { 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 { 142, 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 "384.08922618" } }, count { heavy-atom 27, 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 } } }