PC-Compounds ::= { { id { id cid 52375066 }, 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 }, 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, 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, 13, 13, 14, 15, 17, 17, 18, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 19, 18, 24, 20, 25, 16, 20, 34, 9, 16, 10, 25, 38, 9, 11, 12, 19, 14, 15, 14, 28, 15, 29, 17, 20, 21, 30, 31, 18, 32, 22, 33, 23, 35, 23, 36, 37, 26, 39, 40, 27, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, 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 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 50009, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 4232, 10, -3 }, { 45942, 10, -4 }, { 51819, 10, -4 }, { 2923, 10, -3 }, { 44131, 10, -4 }, { 59954, 10, -4 }, { 61765, 10, -4 }, { 65832, 10, -4 }, { 5363, 10, -3 }, { 2866, 10, -3 }, { 49562, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 39775, 10, -4 }, { 23334, 10, -4 }, { 54364, 10, -4 }, { 62476, 10, -4 }, { 65409, 10, -4 }, { 71998, 10, -4 }, { 4269, 10, -3 }, { 57937, 10, -4 }, { 5877, 10, -3 }, { 55226, 10, -4 }, { 47041, 10, -4 }, { 43898, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 743, 10, -4 }, { 5242, 10, -3 }, { 19014, 10, -4 }, { -54646, 10, -4 }, { 8833, 10, -4 }, { -8768, 10, -4 }, { -54646, 10, -4 }, { -24646, 10, -4 }, { -14646, 10, -4 }, { -44646, 10, -4 }, { -29646, 10, -4 }, { -29646, 10, -4 }, { 26059, 10, -4 }, { -39646, 10, -4 }, { -39646, 10, -4 }, { 743, 10, -4 }, { 35194, 10, -4 }, { 43284, 10, -4 }, { -8768, 10, -4 }, { 17969, 10, -4 }, { 25014, 10, -4 }, { 42239, 10, -4 }, { 33104, 10, -4 }, { 6051, 10, -3 }, { -59646, 10, -4 }, { 69646, 10, -4 }, { -69646, 10, -4 }, { -26546, 10, -4 }, { -26546, 10, -4 }, { -42745, 10, -4 }, { -42745, 10, -4 }, { 35842, 10, -4 }, { -10684, 10, -4 }, { 8185, 10, -4 }, { 1935, 10, -3 }, { 47255, 10, -4 }, { 32456, 10, -4 }, { -57745, 10, -4 }, { 5605, 10, -3 }, { 63977, 10, -4 }, { 72167, 10, -4 }, { 75309, 10, -4 }, { 67124, 10, -4 }, { -69646, 10, -4 }, { -75846, 10, -4 }, { -69646, 10, -4 } }, 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, 11, 12, 13, 13, 17, 18, 21, 22 }, aid2 { 16, 19, 9, 16, 11, 12, 19, 14, 15, 14, 15, 17, 21, 18, 22, 23, 23 } } } } } }, 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 { 511, 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 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-ethoxy-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-ethoxybenzamide" }, { 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-ethoxy 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-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-ethoxybenzami de" }, { 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-ethoxy-benzam ide" }, { 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-ethoxy-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/C20H19N3O3S/c1-3-26-17-6-4-5-15(11-17)19(25)23-20 -22-18(12-27-20)14-7-9-16(10-8-14)21-13(2)24/h4-12H,3H2,1-2H3,(H,21,24)(H,22,2 3,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XAXRVYCEKBHLHS-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 { 33, 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 "381.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=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 "CCOC1=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 "381.11471265" } }, count { heavy-atom 27, 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 } } }