PC-Compounds ::= { { id { id cid 60579411 }, 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, 50, 51 }, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 20, 25, 9, 13, 19, 29, 19, 20, 42, 20, 21, 26, 29, 48, 9, 10, 11, 12, 13, 16, 14, 17, 15, 18, 19, 15, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 22, 25, 23, 24, 27, 43, 28, 44, 45, 27, 28, 46, 47, 30, 49, 50, 51 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 83497, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 135549, 10, -4 }, { 67619, 10, -4 }, { 83497, 10, -4 }, { 125368, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 93007, 10, -4 }, { 101097, 10, -4 }, { 100052, 10, -4 }, { 110233, 10, -4 }, { 93007, 10, -4 }, { 117278, 10, -4 }, { 108142, 10, -4 }, { 118323, 10, -4 }, { 134503, 10, -4 }, { 142594, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 55783, 10, -4 }, { 51815, 10, -4 }, { 43996, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 64519, 10, -4 }, { 94388, 10, -4 }, { 110881, 10, -4 }, { 98023, 10, -4 }, { 107494, 10, -4 }, { 123987, 10, -4 }, { 12472, 10, -3 }, { 146238, 10, -4 }, { 147609, 10, -4 }, { 138949, 10, -4 } }, y { { -19759, 10, -4 }, { -11056, 10, -4 }, { 5652, 10, -4 }, { 283, 10, -3 }, { -11669, 10, -4 }, { -3579, 10, -4 }, { 16843, 10, -4 }, { 1991, 10, -4 }, { -8009, 10, -4 }, { 5039, 10, -4 }, { 6991, 10, -4 }, { -13009, 10, -4 }, { -3009, 10, -4 }, { 1991, 10, -4 }, { -8009, 10, -4 }, { 14544, 10, -4 }, { 16991, 10, -4 }, { -23009, 10, -4 }, { -3009, 10, -4 }, { -11669, 10, -4 }, { -6669, 10, -4 }, { -791, 10, -4 }, { 9154, 10, -4 }, { -4858, 10, -4 }, { -16669, 10, -4 }, { 10965, 10, -4 }, { 15032, 10, -4 }, { 1019, 10, -4 }, { 12775, 10, -4 }, { 18653, 10, -4 }, { 5091, 10, -4 }, { -11109, 10, -4 }, { 12618, 10, -4 }, { 20437, 10, -4 }, { 1647, 10, -3 }, { 16991, 10, -4 }, { 23191, 10, -4 }, { 16991, 10, -4 }, { -23009, 10, -4 }, { -29209, 10, -4 }, { -23009, 10, -4 }, { -17038, 10, -4 }, { 11676, 10, -4 }, { -11024, 10, -4 }, { -20313, 10, -4 }, { 21198, 10, -4 }, { -1502, 10, -4 }, { 23009, 10, -4 }, { 13637, 10, -4 }, { 22297, 10, -4 }, { 23669, 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 { 1, 1, 2, 2, 6, 6, 8, 8, 8, 9, 10, 11, 12, 14, 21, 22, 22, 23, 24, 26, 26 }, aid2 { 20, 25, 9, 13, 20, 21, 9, 10, 11, 12, 13, 14, 15, 15, 25, 23, 24, 27, 28, 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 { 639, 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 2 }, { 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 '00000371E07B30004000000000000000000000000001624000003060 0000000000004801FC00001E04100000000C0C85DE00B3D7D2C81448AC03A572740282F8A9652A 39098835F46CD88E26B2E4BDBF873928ECD513D8E9A798DFF2EEC8000300001800009000060000 300000000000000000'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-(4-acetamidophenyl)thiazol-2-yl]-3,4,7-trimethyl-benz ofuran-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-(4-acetamidophenyl)-2-thiazolyl]-3,4,7-trimethyl-2-be nzofurancarboxamide" }, { 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-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,7-tr imethyl-1-benzofuran-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-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,7-trimethyl -1-benzofuran-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-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,7-trimethyl -1-benzofuran-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-(4-acetamidophenyl)thiazol-2-yl]-3,4,7-trimethyl-coum arilamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21N3O3S/c1-12-5-6-13(2)20-19(12)14(3)21(29-20 )22(28)26-23-25-18(11-30-23)16-7-9-17(10-8-16)24-15(4)27/h5-11H,1-4H3,(H,24,27 )(H,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JQJNSTPMPBMWFX-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 { 48, 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 "419.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=C(OC2=C(C=C1)C)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(= O)C)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=C2C(=C(OC2=C(C=C1)C)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(= O)C)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 { 113, 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 "419.13036271" } }, count { heavy-atom 30, 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 } } }