PC-Compounds ::= { { id { id cid 60550474 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 26, 27, 28, 28, 28 }, aid2 { 22, 26, 9, 11, 17, 27, 17, 22, 38, 18, 22, 23, 27, 42, 9, 10, 12, 14, 11, 29, 17, 13, 30, 15, 19, 15, 31, 32, 18, 20, 21, 26, 33, 34, 35, 24, 36, 25, 37, 24, 25, 39, 40, 41, 28, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 92157, 10, -4 }, { 55443, 10, -4 }, { 76279, 10, -4 }, { 144209, 10, -4 }, { 76279, 10, -4 }, { 92157, 10, -4 }, { 134028, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 109758, 10, -4 }, { 71279, 10, -4 }, { 101667, 10, -4 }, { 2, 10, 0 }, { 118893, 10, -4 }, { 108712, 10, -4 }, { 86279, 10, -4 }, { 125938, 10, -4 }, { 126983, 10, -4 }, { 116803, 10, -4 }, { 101667, 10, -4 }, { 143164, 10, -4 }, { 151254, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 119541, 10, -4 }, { 103048, 10, -4 }, { 73179, 10, -4 }, { 132647, 10, -4 }, { 116154, 10, -4 }, { 106683, 10, -4 }, { 13338, 10, -3 }, { 154898, 10, -4 }, { 15627, 10, -3 }, { 14761, 10, -3 } }, y { { -21384, 10, -4 }, { -12681, 10, -4 }, { 4027, 10, -4 }, { 1205, 10, -4 }, { -13294, 10, -4 }, { -5203, 10, -4 }, { 15218, 10, -4 }, { 367, 10, -4 }, { -9633, 10, -4 }, { 3414, 10, -4 }, { -4633, 10, -4 }, { 5367, 10, -4 }, { 367, 10, -4 }, { -14633, 10, -4 }, { -9633, 10, -4 }, { -2416, 10, -4 }, { -4633, 10, -4 }, { -8294, 10, -4 }, { 5367, 10, -4 }, { -6483, 10, -4 }, { 7529, 10, -4 }, { -13294, 10, -4 }, { 934, 10, -3 }, { -605, 10, -4 }, { 13407, 10, -4 }, { -18294, 10, -4 }, { 1115, 10, -3 }, { 17028, 10, -4 }, { 9307, 10, -4 }, { 11567, 10, -4 }, { -20833, 10, -4 }, { -12733, 10, -4 }, { 10736, 10, -4 }, { 8467, 10, -4 }, { -3, 10, -4 }, { -12649, 10, -4 }, { 10051, 10, -4 }, { -18663, 10, -4 }, { -3127, 10, -4 }, { 19573, 10, -4 }, { -21938, 10, -4 }, { 21384, 10, -4 }, { 12012, 10, -4 }, { 20672, 10, -4 }, { 22044, 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, 12, 13, 14, 16, 16, 18, 20, 21, 23, 23 }, aid2 { 22, 26, 9, 11, 18, 22, 9, 10, 12, 14, 11, 13, 15, 15, 20, 21, 26, 24, 25, 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 { 581, 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 39098835F66CD88E26B2E4BDBF873928ECD513D8E9A798DFF2EE28000200000800005000040000 100000000000000000'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]-5-methyl-benzofuran- 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]-5-methyl-2-benzofura ncarboxamide" }, { 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]-5-methyl -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]-5-methyl-1-benz ofuran-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]-5-methyl-1-benz ofuran-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]-5-methyl-coumarilami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H17N3O3S/c1-12-3-8-18-15(9-12)10-19(27-18)20(2 6)24-21-23-17(11-28-21)14-4-6-16(7-5-14)22-13(2)25/h3-11H,1-2H3,(H,22,25)(H,23 ,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMEFQHZMJYXITF-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 { 41, 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 "391.09906259" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)OC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)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=CC2=C(C=C1)OC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)NC(=O)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 "391.09906259" } }, 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 } } }