PC-Compounds ::= { { id { id cid 60245649 }, 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 }, element { s, o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 24, 18, 21, 20, 25, 28, 8, 10, 12, 20, 22, 42, 22, 23, 9, 14, 11, 13, 11, 15, 16, 18, 29, 30, 17, 31, 19, 32, 33, 34, 35, 36, 37, 38, 19, 20, 39, 40, 41, 43, 44, 45, 24, 25, 46, 26, 27, 47, 28, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 45, 46, 47, 48, 49 }, conformers { { x { { 36585, 10, -4 }, { 114483, 10, -4 }, { 63041, 10, -4 }, { 21045, 10, -4 }, { 98484, 10, -4 }, { 54381, 10, -4 }, { 44676, 10, -4 }, { 89022, 10, -4 }, { 89022, 10, -4 }, { 10432, 10, -3 }, { 98484, 10, -4 }, { 101591, 10, -4 }, { 80362, 10, -4 }, { 80362, 10, -4 }, { 11432, 10, -3 }, { 101591, 10, -4 }, { 71702, 10, -4 }, { 111376, 10, -4 }, { 71702, 10, -4 }, { 63041, 10, -4 }, { 124268, 10, -4 }, { 45721, 10, -4 }, { 34894, 10, -4 }, { 29894, 10, -4 }, { 30827, 10, -4 }, { 35827, 10, -4 }, { 29136, 10, -4 }, { 2, 10, 0 }, { 95453, 10, -4 }, { 101385, 10, -4 }, { 80362, 10, -4 }, { 80362, 10, -4 }, { 11432, 10, -3 }, { 12052, 10, -3 }, { 11432, 10, -3 }, { 107484, 10, -4 }, { 103517, 10, -4 }, { 95698, 10, -4 }, { 117514, 10, -4 }, { 111582, 10, -4 }, { 66332, 10, -4 }, { 54381, 10, -4 }, { 122989, 10, -4 }, { 130334, 10, -4 }, { 125546, 10, -4 }, { 23728, 10, -4 }, { 41993, 10, -4 }, { 30424, 10, -4 }, { 14631, 10, -4 } }, y { { -2102, 10, -4 }, { -37155, 10, -4 }, { 11965, 10, -4 }, { 25204, 10, -4 }, { -16082, 10, -4 }, { -3035, 10, -4 }, { 1191, 10, -3 }, { -13035, 10, -4 }, { -3035, 10, -4 }, { -8035, 10, -4 }, { 13, 10, -4 }, { -25587, 10, -4 }, { 1965, 10, -4 }, { -18035, 10, -4 }, { -8035, 10, -4 }, { 9518, 10, -4 }, { -3035, 10, -4 }, { -27649, 10, -4 }, { -13035, 10, -4 }, { 1965, 10, -4 }, { -39217, 10, -4 }, { 1965, 10, -4 }, { 1399, 10, -3 }, { 5329, 10, -4 }, { 23125, 10, -4 }, { 31785, 10, -4 }, { 39217, 10, -4 }, { 35149, 10, -4 }, { -26461, 10, -4 }, { -31784, 10, -4 }, { 8165, 10, -4 }, { -24235, 10, -4 }, { -14235, 10, -4 }, { -8035, 10, -4 }, { -1835, 10, -4 }, { 7592, 10, -4 }, { 15411, 10, -4 }, { 11444, 10, -4 }, { -26776, 10, -4 }, { -21453, 10, -4 }, { -16135, 10, -4 }, { -9235, 10, -4 }, { -45284, 10, -4 }, { -40495, 10, -4 }, { -3315, 10, -3 }, { 4681, 10, -4 }, { 32433, 10, -4 }, { 45281, 10, -4 }, { 38249, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 13, 14, 17, 23, 25, 26, 27 }, aid2 { 22, 24, 25, 28, 8, 10, 22, 23, 9, 14, 11, 13, 11, 17, 19, 19, 24, 26, 27, 28 } } } } } }, 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 { 551, 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 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 '00000371E07B3000400000000000000000000000000162C480003000 0000000000005801FE00001E04100000000C0CE5DE06B3D5F3CC1448AC03AD72F40482F8A9672A 3909D835BE6CD88E26F2E4BDBB873928ECC113D8E9A798D9C39E88000200000200001000040000 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-(2-furyl)thiazol-2-yl]-1-(2-methoxyethyl)-2,3-dimethy l-indole-5-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-(2-furanyl)-2-thiazolyl]-1-(2-methoxyethyl)-2,3-dimet hyl-5-indolecarboxamide" }, { 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-(furan-2-yl)-1,3-thiazol-2-yl]-1-(2-methoxyeth yl)-2,3-dimethylindole-5-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-(furan-2-yl)-1,3-thiazol-2-yl]-1-(2-methoxyethyl)-2,3 -dimethylindole-5-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-(furan-2-yl)-1,3-thiazol-2-yl]-1-(2-methoxyethyl)-2,3 -dimethyl-indole-5-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-(2-furyl)thiazol-2-yl]-1-(2-methoxyethyl)-2,3-dimethy l-indole-5-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/C21H21N3O3S/c1-13-14(2)24(8-10-26-3)18-7-6-15(11- 16(13)18)20(25)23-21-22-17(12-28-21)19-5-4-9-27-19/h4-7,9,11-12H,8,10H2,1-3H3, (H,22,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LNWGODJTQPNHOT-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 { 35, 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 "395.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N(C2=C1C=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CO4)CCOC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N(C2=C1C=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CO4)CCOC)C" }, { 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 { 975, 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 "395.13036271" } }, 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 } } }