PC-Compounds ::= { { id { id cid 44039354 }, 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, 58, 59 }, element { s, s, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 17, 19, 19, 20, 20, 22, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 22, 21, 24, 13, 31, 14, 32, 15, 33, 18, 28, 34, 25, 18, 21, 39, 19, 21, 23, 25, 43, 16, 17, 18, 14, 15, 16, 17, 35, 36, 20, 24, 37, 38, 25, 40, 41, 26, 27, 42, 29, 44, 30, 45, 29, 30, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 61452, 10, -4 }, { 46551, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 5287, 10, -3 }, { 53317, 10, -4 }, { 54641, 10, -4 }, { 62731, 10, -4 }, { 6914, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 65519, 10, -4 }, { 54641, 10, -4 }, { 67329, 10, -4 }, { 65072, 10, -4 }, { 49641, 10, -4 }, { 63262, 10, -4 }, { 55127, 10, -4 }, { 7095, 10, -3 }, { 56938, 10, -4 }, { 5106, 10, -3 }, { 66883, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 58748, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 6001, 10, -3 }, { 71636, 10, -4 }, { 72469, 10, -4 }, { 45997, 10, -4 }, { 75306, 10, -4 }, { 51483, 10, -4 }, { 77116, 10, -4 }, { 44894, 10, -4 }, { 70527, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 63764, 10, -4 }, { 62392, 10, -4 }, { 53732, 10, -4 } }, y { { 11333, 10, -4 }, { -15403, 10, -4 }, { -76281, 10, -4 }, { -66281, 10, -4 }, { -66281, 10, -4 }, { -31281, 10, -4 }, { 73191, 10, -4 }, { 29604, 10, -4 }, { -31281, 10, -4 }, { -15403, 10, -4 }, { 36649, 10, -4 }, { -46281, 10, -4 }, { -66281, 10, -4 }, { -61281, 10, -4 }, { -61281, 10, -4 }, { -51281, 10, -4 }, { -51281, 10, -4 }, { -36281, 10, -4 }, { -5892, 10, -4 }, { 2198, 10, -4 }, { -21281, 10, -4 }, { 19423, 10, -4 }, { 45784, 10, -4 }, { -5892, 10, -4 }, { 28559, 10, -4 }, { 4683, 10, -3 }, { 53874, 10, -4 }, { 64055, 10, -4 }, { 55965, 10, -4 }, { 6301, 10, -3 }, { -81281, 10, -4 }, { -61281, 10, -4 }, { -61281, 10, -4 }, { 81281, 10, -4 }, { -48181, 10, -4 }, { -48181, 10, -4 }, { -2262, 10, -4 }, { 5665, 10, -4 }, { -34381, 10, -4 }, { 14963, 10, -4 }, { 2289, 10, -3 }, { -877, 10, -4 }, { 36001, 10, -4 }, { 41814, 10, -4 }, { 53226, 10, -4 }, { 56613, 10, -4 }, { 68026, 10, -4 }, { -75912, 10, -4 }, { -84381, 10, -4 }, { -8665, 10, -3 }, { -55912, 10, -4 }, { -58181, 10, -4 }, { -6665, 10, -3 }, { -6665, 10, -3 }, { -58181, 10, -4 }, { -55912, 10, -4 }, { 77637, 10, -4 }, { 86297, 10, -4 }, { 84925, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 12, 12, 13, 13, 14, 15, 19, 23, 23, 26, 27, 28, 28 }, aid2 { 21, 24, 19, 21, 16, 17, 14, 15, 16, 17, 24, 26, 27, 29, 30, 29, 30 } } } } } }, 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 { 638, 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 9 }, { 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 11 }, { 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 '00000371E07B38006000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A 3909881516ECC88D2732E4BD9B84312A6DD517EAE9A7BAFC1ECE20400108000040004080021000 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 "3,4,5-trimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxo-ethyl]s ulfanylmethyl]thiazol-2-yl]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 "3,4,5-trimethoxy-N-[4-[[[2-(4-methoxyanilino)-2-oxoethyl]t hio]methyl]-2-thiazolyl]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 "3,4,5-trimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxoe thyl]sulfanylmethyl]-1,3-thiazol-2-yl]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 "3,4,5-trimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxoethyl]su lfanylmethyl]-1,3-thiazol-2-yl]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 "3,4,5-trimethoxy-N-[4-[[2-[(4-methoxyphenyl)amino]-2-oxida nylidene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]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-keto-2-(p-anisidino)ethyl]thio]methyl]thiazol-2- yl]-3,4,5-trimethoxy-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/C23H25N3O6S2/c1-29-17-7-5-15(6-8-17)24-20(27)13-3 3-11-16-12-34-23(25-16)26-22(28)14-9-18(30-2)21(32-4)19(10-14)31-3/h5-10,12H,1 1,13H2,1-4H3,(H,24,27)(H,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IDHFUKZLQFANLU-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 { 34, 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 "503.11847787" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)OC )OC)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=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)OC )OC)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 { 162, 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 "503.11847787" } }, count { heavy-atom 34, 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 } } }