PC-Compounds ::= { { id { id cid 52639256 }, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 28 }, aid2 { 20, 24, 11, 12, 21, 27, 20, 21, 41, 9, 20, 15, 27, 46, 9, 16, 17, 24, 14, 21, 22, 13, 29, 30, 14, 23, 26, 31, 32, 33, 18, 19, 18, 34, 19, 35, 36, 37, 25, 38, 25, 39, 40, 42, 43, 44, 45, 28, 47, 48, 49 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, 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, 46, 47, 48, 49 }, conformers { { x { { 3232, 10, -3 }, { 47752, 10, -4 }, { 34186, 10, -4 }, { 2, 10, 0 }, { 48198, 10, -4 }, { 45411, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 50009, 10, -4 }, { 5363, 10, -3 }, { 51819, 10, -4 }, { 49562, 10, -4 }, { 45942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 4232, 10, -3 }, { 44131, 10, -4 }, { 59954, 10, -4 }, { 61765, 10, -4 }, { 2923, 10, -3 }, { 65832, 10, -4 }, { 5544, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 57937, 10, -4 }, { 5877, 10, -3 }, { 45256, 10, -4 }, { 44422, 10, -4 }, { 39775, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 62476, 10, -4 }, { 65409, 10, -4 }, { 23334, 10, -4 }, { 54364, 10, -4 }, { 71998, 10, -4 }, { 60456, 10, -4 }, { 59085, 10, -4 }, { 50424, 10, -4 }, { 4269, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -3302, 10, -4 }, { 48375, 10, -4 }, { 14969, 10, -4 }, { -5869, 10, -3 }, { 4788, 10, -4 }, { -12813, 10, -4 }, { -5869, 10, -3 }, { -2869, 10, -3 }, { -1869, 10, -3 }, { 22014, 10, -4 }, { 56465, 10, -4 }, { 39239, 10, -4 }, { 656, 10, -2 }, { 31149, 10, -4 }, { -4869, 10, -3 }, { -3369, 10, -3 }, { -3369, 10, -3 }, { -4369, 10, -3 }, { -4369, 10, -3 }, { -3302, 10, -4 }, { 13924, 10, -4 }, { 20968, 10, -4 }, { 38194, 10, -4 }, { -12813, 10, -4 }, { 29059, 10, -4 }, { 7369, 10, -3 }, { -6369, 10, -3 }, { -7369, 10, -3 }, { 52005, 10, -4 }, { 59932, 10, -4 }, { 7006, 10, -3 }, { 62133, 10, -4 }, { 31797, 10, -4 }, { -3059, 10, -3 }, { -3059, 10, -3 }, { -4679, 10, -3 }, { -4679, 10, -3 }, { 15304, 10, -4 }, { 4321, 10, -3 }, { -14729, 10, -4 }, { 414, 10, -3 }, { 2841, 10, -3 }, { 70046, 10, -4 }, { 78706, 10, -4 }, { 77335, 10, -4 }, { -6179, 10, -3 }, { -7369, 10, -3 }, { -7989, 10, -3 }, { -7369, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 9, 10, 10, 12, 12, 15, 15, 16, 17, 22, 23 }, aid2 { 20, 24, 9, 20, 16, 17, 24, 14, 22, 14, 23, 18, 19, 18, 19, 25, 25 } } } } } }, 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 { 525, 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0CA5DE02B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B863928ECD513C8E9A7BAC8908E08000100000000001000020000 000000000000000000'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-propoxy-benzamide" }, { 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-propoxybenzamide" }, { 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-propox ybenzamide" }, { 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-propoxybenzam ide" }, { 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-propoxy-benza mide" }, { 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-propoxy-benzamide" }, { 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/c1-3-11-27-18-6-4-5-16(12-18)20(26)24 -21-23-19(13-28-21)15-7-9-17(10-8-15)22-14(2)25/h4-10,12-13H,3,11H2,1-2H3,(H,2 2,25)(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 "CIXMRSVALZXKTE-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 { 38, 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 "CCCOC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)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 "CCCOC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)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 { 109, 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 "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 } } }