PC-Compounds ::= { { id { id cid 60492126 }, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 18, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 17, 19, 10, 28, 21, 25, 9, 17, 17, 21, 37, 16, 25, 40, 9, 10, 11, 19, 13, 12, 29, 14, 20, 14, 30, 31, 18, 21, 22, 18, 23, 32, 33, 34, 35, 36, 24, 38, 24, 39, 41, 26, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, 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 { { 53511, 10, -4 }, { 31191, 10, -4 }, { 51646, 10, -4 }, { 22257, 10, -4 }, { 40421, 10, -4 }, { 37634, 10, -4 }, { 3808, 10, -3 }, { 48511, 10, -4 }, { 48511, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 57172, 10, -4 }, { 39851, 10, -4 }, { 48511, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 43511, 10, -4 }, { 3989, 10, -3 }, { 56602, 10, -4 }, { 65832, 10, -4 }, { 41701, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 32202, 10, -4 }, { 3627, 10, -3 }, { 30392, 10, -4 }, { 22531, 10, -4 }, { 62541, 10, -4 }, { 34482, 10, -4 }, { 48511, 10, -4 }, { 46056, 10, -4 }, { 62498, 10, -4 }, { 62732, 10, -4 }, { 71201, 10, -4 }, { 68932, 10, -4 }, { 31468, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 44246, 10, -4 }, { 13834, 10, -4 }, { 4141, 10, -3 }, { 40576, 10, -4 }, { 35408, 10, -4 }, { 26747, 10, -4 }, { 25376, 10, -4 }, { 19431, 10, -4 }, { 17161, 10, -4 }, { 25631, 10, -4 } }, y { { -15802, 10, -4 }, { -4119, 10, -3 }, { 2469, 10, -4 }, { 4292, 10, -3 }, { -25313, 10, -4 }, { -7712, 10, -4 }, { 35875, 10, -4 }, { -4119, 10, -3 }, { -3119, 10, -3 }, { -4619, 10, -3 }, { -4619, 10, -3 }, { -5619, 10, -3 }, { -5619, 10, -3 }, { -6119, 10, -3 }, { 9514, 10, -4 }, { 26739, 10, -4 }, { -15802, 10, -4 }, { 18649, 10, -4 }, { -25313, 10, -4 }, { -6119, 10, -3 }, { 1424, 10, -4 }, { 8468, 10, -4 }, { 25694, 10, -4 }, { 16559, 10, -4 }, { 43965, 10, -4 }, { 531, 10, -2 }, { 6119, 10, -3 }, { -4619, 10, -3 }, { -4309, 10, -3 }, { -5929, 10, -3 }, { -6739, 10, -3 }, { 19297, 10, -4 }, { -27229, 10, -4 }, { -6656, 10, -3 }, { -6429, 10, -3 }, { -55821, 10, -4 }, { -836, 10, -3 }, { 2804, 10, -4 }, { 3071, 10, -3 }, { 36523, 10, -4 }, { 1591, 10, -3 }, { 49633, 10, -4 }, { 5756, 10, -3 }, { 64835, 10, -4 }, { 66206, 10, -4 }, { 57546, 10, -4 }, { -40821, 10, -4 }, { -4929, 10, -3 }, { -5156, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 9, 10, 11, 12, 13, 15, 15, 16, 16, 22, 23 }, aid2 { 17, 19, 9, 17, 10, 11, 19, 13, 12, 14, 14, 18, 22, 18, 23, 24, 24 } } } } } }, 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 { 547, 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 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A 39098835366CD88C26B2E4BD9B8431286ED513C8E9A79CC8E08E20000240000800004000048000 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-(2-methoxy-5-methyl-phenyl)thiazol-2-yl]-3-(propanoyl amino)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-(2-methoxy-5-methylphenyl)-2-thiazolyl]-3-(1-oxopropy lamino)benzamide" }, { 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-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3 -(propanoylamino)benzamide" }, { 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-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-(propa noylamino)benzamide" }, { 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-(2-methoxy-5-methyl-phenyl)-1,3-thiazol-2-yl]-3-(prop anoylamino)benzamide" }, { 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-methoxy-5-methyl-phenyl)thiazol-2-yl]-3-propionami do-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/c1-4-19(25)22-15-7-5-6-14(11-15)20(26 )24-21-23-17(12-28-21)16-10-13(2)8-9-18(16)27-3/h5-12H,4H2,1-3H3,(H,22,25)(H,2 3,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RYJJAOUPHUPHGJ-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 "CCC(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC" }, { 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 } } }