PC-Compounds ::= { { id { id cid 53347944 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 20, 22, 25, 21, 7, 10, 11, 16, 20, 20, 21, 39, 8, 26, 27, 9, 28, 29, 10, 12, 13, 17, 30, 31, 14, 32, 15, 33, 15, 16, 34, 18, 19, 35, 36, 37, 38, 22, 23, 24, 40, 25, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 43907, 10, -4 }, { 21045, 10, -4 }, { 29016, 10, -4 }, { 95176, 10, -4 }, { 58688, 10, -4 }, { 44839, 10, -4 }, { 101013, 10, -4 }, { 95176, 10, -4 }, { 85714, 10, -4 }, { 85714, 10, -4 }, { 98283, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 68394, 10, -4 }, { 68394, 10, -4 }, { 59734, 10, -4 }, { 108068, 10, -4 }, { 50598, 10, -4 }, { 111175, 10, -4 }, { 48907, 10, -4 }, { 34894, 10, -4 }, { 30827, 10, -4 }, { 35827, 10, -4 }, { 29136, 10, -4 }, { 2, 10, 0 }, { 105621, 10, -4 }, { 105621, 10, -4 }, { 10055, 10, -3 }, { 92666, 10, -4 }, { 92145, 10, -4 }, { 98077, 10, -4 }, { 77054, 10, -4 }, { 77054, 10, -4 }, { 63024, 10, -4 }, { 112209, 10, -4 }, { 49309, 10, -4 }, { 107034, 10, -4 }, { 117241, 10, -4 }, { 48484, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { -792, 10, -4 }, { 29263, 10, -4 }, { 9959, 10, -4 }, { -22204, 10, -4 }, { 5789, 10, -4 }, { 17004, 10, -4 }, { -14156, 10, -4 }, { -6109, 10, -4 }, { -9156, 10, -4 }, { -19156, 10, -4 }, { -31709, 10, -4 }, { -4156, 10, -4 }, { -24156, 10, -4 }, { -9156, 10, -4 }, { -19156, 10, -4 }, { -4156, 10, -4 }, { -33771, 10, -4 }, { -8224, 10, -4 }, { -43276, 10, -4 }, { 7868, 10, -4 }, { 18049, 10, -4 }, { 27184, 10, -4 }, { 35845, 10, -4 }, { 43276, 10, -4 }, { 39209, 10, -4 }, { -18303, 10, -4 }, { -10009, 10, -4 }, { -3017, 10, -4 }, { -44, 10, -3 }, { -32582, 10, -4 }, { -37905, 10, -4 }, { 2044, 10, -4 }, { -30356, 10, -4 }, { -22256, 10, -4 }, { -29156, 10, -4 }, { -14288, 10, -4 }, { -47891, 10, -4 }, { -44555, 10, -4 }, { 2202, 10, -3 }, { 36493, 10, -4 }, { 49341, 10, -4 }, { 42309, 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, 5, 5, 9, 9, 10, 12, 13, 14, 16, 22, 23, 24 }, aid2 { 18, 20, 22, 25, 16, 20, 10, 12, 13, 14, 15, 15, 18, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 503, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 '00000371E07B3000400000000000000000000000000162C480003000 0000000000005801F000001E04100000000C0CE5DE06B1D593C81448AC03AD72F40282F8A9652A 39098835FE6CD88E26B2E4BDBF873928ECC113D8E9A79897C20E08000200000200001000040000 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-[4-(1-allylindolin-5-yl)thiazol-2-yl]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-[4-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-2-thiazolyl]-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-[4-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-1,3-thia zol-2-yl]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-[4-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-y l]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-[4-(1-prop-2-enyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-y l]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-[4-(1-allylindolin-5-yl)thiazol-2-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/C19H17N3O2S/c1-2-8-22-9-7-14-11-13(5-6-16(14)22)1 5-12-25-19(20-15)21-18(23)17-4-3-10-24-17/h2-6,10-12H,1,7-9H2,(H,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AKURICFHERJLLE-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.10414797" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CCN1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4" }, { 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 { 866, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.10414797" } }, count { heavy-atom 25, 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 } } }