PC-Compounds ::= { { id { id cid 44039060 }, 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, 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, c, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 12, 15, 22, 24, 27, 32, 21, 23, 30, 11, 21, 39, 22, 23, 43, 13, 22, 14, 30, 46, 16, 17, 13, 33, 34, 24, 19, 20, 21, 35, 36, 19, 37, 20, 38, 23, 25, 26, 40, 41, 42, 27, 44, 28, 45, 29, 29, 47, 48, 31, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 { { 54641, 10, -4 }, { 79128, 10, -4 }, { 116166, 10, -4 }, { 54641, 10, -4 }, { 94018, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 78195, 10, -4 }, { 64347, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 92208, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 74128, 10, -4 }, { 88141, 10, -4 }, { 72437, 10, -4 }, { 102153, 10, -4 }, { 8633, 10, -3 }, { 106221, 10, -4 }, { 90398, 10, -4 }, { 100343, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 120233, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 73726, 10, -4 }, { 74551, 10, -4 }, { 105797, 10, -4 }, { 80164, 10, -4 }, { 4269, 10, -3 }, { 86753, 10, -4 }, { 102864, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 125897, 10, -4 }, { 122755, 10, -4 }, { 114569, 10, -4 } }, y { { 4149, 10, -4 }, { 22513, 10, -4 }, { 61716, 10, -4 }, { -15851, 10, -4 }, { 33264, 10, -4 }, { -55851, 10, -4 }, { -15851, 10, -4 }, { 40309, 10, -4 }, { 29094, 10, -4 }, { -55851, 10, -4 }, { -25851, 10, -4 }, { 14149, 10, -4 }, { 19149, 10, -4 }, { -45851, 10, -4 }, { -851, 10, -4 }, { -30851, 10, -4 }, { -30851, 10, -4 }, { 50489, 10, -4 }, { -40851, 10, -4 }, { -40851, 10, -4 }, { -10851, 10, -4 }, { 31173, 10, -4 }, { 41354, 10, -4 }, { 15082, 10, -4 }, { 51535, 10, -4 }, { 5858, 10, -3 }, { 6067, 10, -3 }, { 67715, 10, -4 }, { 6876, 10, -3 }, { -60851, 10, -4 }, { -70851, 10, -4 }, { 70851, 10, -4 }, { 19975, 10, -4 }, { 13072, 10, -4 }, { 4975, 10, -4 }, { -1928, 10, -4 }, { -27751, 10, -4 }, { -27751, 10, -4 }, { -12751, 10, -4 }, { -43951, 10, -4 }, { -43951, 10, -4 }, { 9017, 10, -4 }, { 45325, 10, -4 }, { 46519, 10, -4 }, { 57932, 10, -4 }, { -58951, 10, -4 }, { 72731, 10, -4 }, { 74424, 10, -4 }, { -70851, 10, -4 }, { -77051, 10, -4 }, { -70851, 10, -4 }, { 68329, 10, -4 }, { 76515, 10, -4 }, { 73373, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 11, 11, 13, 14, 14, 16, 17, 18, 18, 25, 26, 27, 28 }, aid2 { 22, 24, 13, 22, 16, 17, 24, 19, 20, 19, 20, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 645, 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 7 }, { 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 3 }, { 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 '00000371E07BB8006000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A 39098815166CC88C2632E4BD9B8431286CD513E8E9A7BAC8108E00008100000000000001020000 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-[[2-(4-acetamidoanilino)-2-oxo-ethyl]sulfanylmethyl]t hiazol-2-yl]-3-methoxy-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-(4-acetamidoanilino)-2-oxoethyl]thio]methyl]-2-t hiazolyl]-3-methoxybenzamide" }, { 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-(4-acetamidoanilino)-2-oxoethyl]sulfanylme thyl]-1,3-thiazol-2-yl]-3-methoxybenzamide" }, { 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-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1 ,3-thiazol-2-yl]-3-methoxybenzamide" }, { 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-[(4-acetamidophenyl)amino]-2-oxidanylidene-ethyl] sulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxy-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-(4-acetamidoanilino)-2-keto-ethyl]thio]methyl]th iazol-2-yl]-3-methoxy-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/C22H22N4O4S2/c1-14(27)23-16-6-8-17(9-7-16)24-20(2 8)13-31-11-18-12-32-22(25-18)26-21(29)15-4-3-5-19(10-15)30-2/h3-10,12H,11,13H2 ,1-2H3,(H,23,27)(H,24,28)(H,25,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBWVYCAMDAZGDT-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 { 27, 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 "470.10824754" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC=C3 )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC=C3 )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 { 163, 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 "470.10824754" } }, count { heavy-atom 32, 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 } } }