PC-Compounds ::= { { id { id cid 9467986 }, 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 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 19, 19, 20, 20, 21, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 21, 22, 15, 23, 25, 28, 24, 11, 15, 32, 18, 22, 22, 23, 40, 20, 24, 41, 11, 12, 13, 16, 15, 29, 30, 14, 31, 17, 18, 17, 33, 34, 21, 20, 23, 35, 36, 37, 38, 39, 25, 26, 27, 42, 28, 43, 44 }, order { single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 98241, 10, -4 }, { 160347, 10, -4 }, { 81486, 10, -4 }, { 29136, 10, -4 }, { 49839, 10, -4 }, { 144511, 10, -4 }, { 99932, 10, -4 }, { 83296, 10, -4 }, { 5165, 10, -3 }, { 135049, 10, -4 }, { 135049, 10, -4 }, { 144511, 10, -4 }, { 126388, 10, -4 }, { 117728, 10, -4 }, { 150347, 10, -4 }, { 126388, 10, -4 }, { 117728, 10, -4 }, { 109068, 10, -4 }, { 67473, 10, -4 }, { 61595, 10, -4 }, { 108023, 10, -4 }, { 93241, 10, -4 }, { 77418, 10, -4 }, { 45772, 10, -4 }, { 35827, 10, -4 }, { 30827, 10, -4 }, { 21045, 10, -4 }, { 2, 10, 0 }, { 149885, 10, -4 }, { 142001, 10, -4 }, { 126388, 10, -4 }, { 146437, 10, -4 }, { 126388, 10, -4 }, { 112359, 10, -4 }, { 619, 10, -2 }, { 69182, 10, -4 }, { 67168, 10, -4 }, { 59886, 10, -4 }, { 11263, 10, -3 }, { 80774, 10, -4 }, { 49128, 10, -4 }, { 33348, 10, -4 }, { 16438, 10, -4 }, { 14631, 10, -4 } }, y { { 7178, 10, -4 }, { -14847, 10, -4 }, { 14698, 10, -4 }, { 26038, 10, -4 }, { 28787, 10, -4 }, { -22894, 10, -4 }, { -8914, 10, -4 }, { -2528, 10, -4 }, { 11562, 10, -4 }, { -9847, 10, -4 }, { -19847, 10, -4 }, { -68, 10, -2 }, { -4847, 10, -4 }, { -9847, 10, -4 }, { -14847, 10, -4 }, { -24847, 10, -4 }, { -19847, 10, -4 }, { -4847, 10, -4 }, { 4517, 10, -4 }, { 12607, 10, -4 }, { 5098, 10, -4 }, { -1483, 10, -4 }, { 5562, 10, -4 }, { 19652, 10, -4 }, { 18607, 10, -4 }, { 9946, 10, -4 }, { 12026, 10, -4 }, { 21971, 10, -4 }, { -3707, 10, -4 }, { -113, 10, -3 }, { 1353, 10, -4 }, { -28787, 10, -4 }, { -31047, 10, -4 }, { -22947, 10, -4 }, { 1799, 10, -4 }, { -1443, 10, -4 }, { 15325, 10, -4 }, { 18567, 10, -4 }, { 9247, 10, -4 }, { -8192, 10, -4 }, { 5898, 10, -4 }, { 4282, 10, -4 }, { 7877, 10, -4 }, { 25071, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 7, 7, 10, 10, 11, 13, 14, 16, 18, 25, 26, 27 }, aid2 { 21, 22, 25, 28, 18, 22, 11, 13, 16, 14, 17, 17, 21, 26, 27, 28 } } } } } }, 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 { 619, 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 '00000371E07BB800400000000000000000000000000162C480003000 0000000000005801F000001E04100000000C0CE5DE06B1D592C81448AC03AD72F40282F8A9652A 390988B5FE6CD88E26BAE4FDBF873928ECD713D8E9A79C9FC28E08000200000200001000040000 040000000000000000'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-[3-oxo-3-[[4-(2-oxoindolin-5-yl)thiazol-2-yl]amino]propy 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-[3-oxo-3-[[4-(2-oxo-1,3-dihydroindol-5-yl)-2-thiazolyl]a mino]propyl]-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-[3-oxo-3-[[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-th iazol-2-yl]amino]propyl]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-[3-oxo-3-[[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2 -yl]amino]propyl]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-[3-oxidanylidene-3-[[4-(2-oxidanylidene-1,3-dihydroindol -5-yl)-1,3-thiazol-2-yl]amino]propyl]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-[3-keto-3-[[4-(2-ketoindolin-5-yl)thiazol-2-yl]amino]pro pyl]-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/C19H16N4O4S/c24-16(5-6-20-18(26)15-2-1-7-27-15)23 -19-22-14(10-28-19)11-3-4-13-12(8-11)9-17(25)21-13/h1-4,7-8,10H,5-6,9H2,(H,20, 26)(H,21,25)(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QLRHGEZVKBVRFO-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 { 13, 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 "396.08922618" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=C(C=CC(=C2)C3=CSC(=N3)NC(=O)CCNC(=O)C4=CC=CO4)NC1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=C(C=CC(=C2)C3=CSC(=N3)NC(=O)CCNC(=O)C4=CC=CO4)NC1=O" }, { 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 "396.08922618" } }, 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 } } }