PC-Compounds ::= { { id { id cid 60622460 }, 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, 52, 53, 54, 55, 56, 57 }, element { s, o, o, o, o, 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, c, c, c, h, h, h, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 12, 12, 12, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 18, 20, 26, 21, 29, 24, 30, 13, 8, 13, 38, 11, 14, 10, 34, 35, 11, 13, 36, 37, 15, 16, 18, 14, 17, 19, 22, 39, 23, 40, 21, 41, 42, 25, 43, 22, 23, 24, 44, 45, 25, 46, 27, 28, 31, 47, 32, 48, 49, 50, 51, 52, 53, 54, 33, 55, 33, 56, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 62033, 10, -4 }, { 2181, 10, -3 }, { 36622, 10, -4 }, { 53943, 10, -4 }, { 57078, 10, -4 }, { 41254, 10, -4 }, { 45853, 10, -4 }, { 45322, 10, -4 }, { 43065, 10, -4 }, { 39444, 10, -4 }, { 48943, 10, -4 }, { 53943, 10, -4 }, { 47132, 10, -4 }, { 53943, 10, -4 }, { 43511, 10, -4 }, { 29499, 10, -4 }, { 45283, 10, -4 }, { 58943, 10, -4 }, { 62603, 10, -4 }, { 27688, 10, -4 }, { 45283, 10, -4 }, { 37634, 10, -4 }, { 23621, 10, -4 }, { 53943, 10, -4 }, { 62603, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 27962, 10, -4 }, { 62603, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 50462, 10, -4 }, { 49629, 10, -4 }, { 37925, 10, -4 }, { 38758, 10, -4 }, { 35088, 10, -4 }, { 49677, 10, -4 }, { 26977, 10, -4 }, { 39913, 10, -4 }, { 62587, 10, -4 }, { 67972, 10, -4 }, { 40155, 10, -4 }, { 17455, 10, -4 }, { 67972, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 31062, 10, -4 }, { 22593, 10, -4 }, { 24862, 10, -4 }, { 59503, 10, -4 }, { 67972, 10, -4 }, { 65703, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 36534, 10, -4 } }, y { { -26426, 10, -4 }, { 49897, 10, -4 }, { -62303, 10, -4 }, { -72303, 10, -4 }, { 1356, 10, -4 }, { 8401, 10, -4 }, { -26426, 10, -4 }, { 17536, 10, -4 }, { -8825, 10, -4 }, { 25626, 10, -4 }, { -16915, 10, -4 }, { -42303, 10, -4 }, { 311, 10, -4 }, { -32303, 10, -4 }, { 34762, 10, -4 }, { 24581, 10, -4 }, { -47303, 10, -4 }, { -16915, 10, -4 }, { -47303, 10, -4 }, { 41807, 10, -4 }, { -57303, 10, -4 }, { 42852, 10, -4 }, { 32671, 10, -4 }, { -62303, 10, -4 }, { -57303, 10, -4 }, { 59032, 10, -4 }, { 67123, 10, -4 }, { 60078, 10, -4 }, { -57303, 10, -4 }, { -77303, 10, -4 }, { 76258, 10, -4 }, { 69213, 10, -4 }, { 77303, 10, -4 }, { 14069, 10, -4 }, { 21996, 10, -4 }, { -5358, 10, -4 }, { -13285, 10, -4 }, { 7753, 10, -4 }, { 3541, 10, -3 }, { 18917, 10, -4 }, { -44203, 10, -4 }, { -11899, 10, -4 }, { -44203, 10, -4 }, { 48516, 10, -4 }, { 32023, 10, -4 }, { -60403, 10, -4 }, { 66474, 10, -4 }, { 55062, 10, -4 }, { -51934, 10, -4 }, { -54203, 10, -4 }, { -62673, 10, -4 }, { -82673, 10, -4 }, { -80403, 10, -4 }, { -71934, 10, -4 }, { 81274, 10, -4 }, { 69861, 10, -4 }, { 82967, 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, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 10, 11, 12, 12, 15, 16, 17, 19, 20, 20, 21, 24, 26, 26, 27, 28, 31, 32 }, aid2 { 14, 18, 11, 14, 15, 16, 18, 17, 19, 22, 23, 21, 25, 22, 23, 24, 25, 27, 28, 31, 32, 33, 33 } } } } } }, 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 { 595, 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 6 }, { 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 1 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 C000000000000001D400001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A 380888B53EAC980D26BAA4F51B86382AE4D611AAA807B0D0120E20000100000040004000020000 008000000000000000'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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[(4-phenoxypheny l)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[(4-phenoxypheny l)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4- phenoxyphenyl)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-phenoxy phenyl)methyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-phenoxy phenyl)methyl]ethanamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-(4-phenoxybenzyl )acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H24N2O4S/c1-30-23-13-10-19(14-24(23)31-2)26-28 -20(17-33-26)15-25(29)27-16-18-8-11-22(12-9-18)32-21-6-4-3-5-7-21/h3-14,17H,15 -16H2,1-2H3,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WBJGNTHCYRONAO-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 "460.14567842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H24N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC= C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC= C4)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 { 979, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.14567842" } }, count { heavy-atom 33, 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 } } }