PC-Compounds ::= { { id { id cid 24892239 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26, 27, 27, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 27, 29, 28, 29, 14, 31, 19, 32, 25, 26, 30, 15, 26, 41, 16, 30, 44, 25, 28, 45, 12, 28, 29, 14, 17, 25, 18, 20, 21, 22, 23, 24, 34, 19, 35, 24, 22, 36, 23, 37, 38, 39, 40, 27, 42, 43, 33, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 47421, 10, -4 }, { 50208, 10, -4 }, { 32318, 10, -4 }, { 49638, 10, -4 }, { 40978, 10, -4 }, { 35665, 10, -4 }, { 40179, 10, -4 }, { 49677, 10, -4 }, { 26166, 10, -4 }, { 58298, 10, -4 }, { 66389, 10, -4 }, { 63298, 10, -4 }, { 49638, 10, -4 }, { 40978, 10, -4 }, { 438, 10, -2 }, { 32044, 10, -4 }, { 58298, 10, -4 }, { 40978, 10, -4 }, { 49638, 10, -4 }, { 33854, 10, -4 }, { 47867, 10, -4 }, { 27976, 10, -4 }, { 41989, 10, -4 }, { 58298, 10, -4 }, { 49638, 10, -4 }, { 4561, 10, -3 }, { 51488, 10, -4 }, { 58298, 10, -4 }, { 53298, 10, -4 }, { 30233, 10, -4 }, { 23657, 10, -4 }, { 58298, 10, -4 }, { 24356, 10, -4 }, { 63668, 10, -4 }, { 35609, 10, -4 }, { 31333, 10, -4 }, { 54033, 10, -4 }, { 2181, 10, -3 }, { 44511, 10, -4 }, { 63668, 10, -4 }, { 55844, 10, -4 }, { 56628, 10, -4 }, { 55795, 10, -4 }, { 2, 10, 0 }, { 63668, 10, -4 }, { 20557, 10, -4 }, { 18288, 10, -4 }, { 26757, 10, -4 }, { 55198, 10, -4 }, { 63668, 10, -4 }, { 61398, 10, -4 }, { 29372, 10, -4 }, { 20711, 10, -4 }, { 1934, 10, -3 } }, y { { 3766, 10, -4 }, { -13835, 10, -4 }, { -44713, 10, -4 }, { -74713, 10, -4 }, { -29713, 10, -4 }, { 19946, 10, -4 }, { 72668, 10, -4 }, { 30127, 10, -4 }, { 62487, 10, -4 }, { -29713, 10, -4 }, { -13835, 10, -4 }, { -4325, 10, -4 }, { -44713, 10, -4 }, { -49713, 10, -4 }, { 38217, 10, -4 }, { 54397, 10, -4 }, { -49713, 10, -4 }, { -59713, 10, -4 }, { -64713, 10, -4 }, { 37172, 10, -4 }, { 47352, 10, -4 }, { 45262, 10, -4 }, { 55442, 10, -4 }, { -59713, 10, -4 }, { -34713, 10, -4 }, { 20991, 10, -4 }, { 12901, 10, -4 }, { -19713, 10, -4 }, { -4325, 10, -4 }, { 71623, 10, -4 }, { -49713, 10, -4 }, { -79713, 10, -4 }, { 79713, 10, -4 }, { -46613, 10, -4 }, { -62813, 10, -4 }, { 31508, 10, -4 }, { 48, 10, -1 }, { 44614, 10, -4 }, { 61106, 10, -4 }, { -62813, 10, -4 }, { 30775, 10, -4 }, { 9434, 10, -4 }, { 17361, 10, -4 }, { 61839, 10, -4 }, { -32813, 10, -4 }, { -44344, 10, -4 }, { -52813, 10, -4 }, { -55082, 10, -4 }, { -85082, 10, -4 }, { -82813, 10, -4 }, { -74344, 10, -4 }, { 83357, 10, -4 }, { 84729, 10, -4 }, { 76069, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21 }, aid2 { 28, 29, 12, 28, 29, 14, 17, 18, 20, 21, 22, 23, 24, 19, 24, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 679, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB8006000000000000000000000000001600000003060 0000000000000001D000001E04180000000C0C85D802B3D682C00408AE02255270009209026522 190D8801066CC88C2736C4BD9B84316877F517C8E98798FC2ECE20008008000800004001001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-(4-acetamidoanilino)-2-oxo-ethyl]sulfanyl-1,3,4-th iadiazol-2-yl]-2,4-dimethoxy-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiad iazol-2-yl]-2,4-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1, 3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thi adiazol-2-yl]-2,4-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-[(4-acetamidophenyl)amino]-2-oxidanylidene-ethyl]s ulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxy-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[2-(4-acetamidoanilino)-2-keto-ethyl]thio]-1,3,4-thi adiazol-2-yl]-2,4-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H21N5O5S2/c1-12(27)22-13-4-6-14(7-5-13)23-18(2 8)11-32-21-26-25-20(33-21)24-19(29)16-9-8-15(30-2)10-17(16)31-3/h4-10H,11H2,1- 3H3,(H,22,27)(H,23,28)(H,24,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NWBDQDPCRZKYGR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.09841113" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H21N5O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=C(C=C(C=C3 )OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=C(C=C(C=C3 )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 "2021.10.14" }, value fval { 185, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.09841113" } }, 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 } } }