PC-Compounds ::= { { id { id cid 44039069 }, 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 }, element { s, s, o, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 24, 24, 25, 25, 27, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 14, 18, 23, 30, 21, 32, 22, 33, 20, 26, 31, 13, 26, 41, 20, 23, 47, 15, 23, 19, 31, 49, 16, 17, 20, 24, 25, 15, 35, 36, 30, 22, 37, 21, 38, 26, 39, 40, 27, 28, 29, 29, 27, 42, 28, 43, 44, 45, 46, 48, 34, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { 3917, 10, -3 }, { 54071, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 47305, 10, -4 }, { 31928, 10, -4 }, { 31482, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 47751, 10, -4 }, { 3732, 10, -3 }, { 35549, 10, -4 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 33292, 10, -4 }, { 43684, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45494, 10, -4 }, { 29672, 10, -4 }, { 3736, 10, -3 }, { 49562, 10, -4 }, { 33739, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 41874, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45941, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 25316, 10, -4 }, { 49139, 10, -4 }, { 23505, 10, -4 }, { 55728, 10, -4 }, { 30094, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 54625, 10, -4 }, { 53917, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 51605, 10, -4 }, { 48463, 10, -4 }, { 40277, 10, -4 } }, y { { 4265, 10, -4 }, { -22471, 10, -4 }, { -73349, 10, -4 }, { -73349, 10, -4 }, { -38349, 10, -4 }, { 22536, 10, -4 }, { 73168, 10, -4 }, { 29581, 10, -4 }, { -38349, 10, -4 }, { -22471, 10, -4 }, { 66123, 10, -4 }, { -53349, 10, -4 }, { 38717, 10, -4 }, { -487, 10, -3 }, { -1296, 10, -3 }, { -58349, 10, -4 }, { -58349, 10, -4 }, { 12356, 10, -4 }, { 56988, 10, -4 }, { -43349, 10, -4 }, { -68349, 10, -4 }, { -68349, 10, -4 }, { -28349, 10, -4 }, { 39762, 10, -4 }, { 46807, 10, -4 }, { 21491, 10, -4 }, { 48897, 10, -4 }, { 55942, 10, -4 }, { -73349, 10, -4 }, { -1296, 10, -3 }, { 74213, 10, -4 }, { -83349, 10, -4 }, { -83349, 10, -4 }, { 83349, 10, -4 }, { -1403, 10, -4 }, { -933, 10, -3 }, { -55249, 10, -4 }, { -55249, 10, -4 }, { 15823, 10, -4 }, { 7896, 10, -4 }, { 28933, 10, -4 }, { 34746, 10, -4 }, { 46159, 10, -4 }, { 49546, 10, -4 }, { 60958, 10, -4 }, { -79549, 10, -4 }, { -41449, 10, -4 }, { -7944, 10, -4 }, { 66771, 10, -4 }, { -83349, 10, -4 }, { -89549, 10, -4 }, { -83349, 10, -4 }, { -83349, 10, -4 }, { -89549, 10, -4 }, { -83349, 10, -4 }, { 80827, 10, -4 }, { 89013, 10, -4 }, { 8587, 10, -3 } }, 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, 15, 16, 17, 19, 19, 21, 22, 24, 25 }, aid2 { 23, 30, 15, 23, 16, 17, 24, 25, 30, 22, 21, 27, 28, 29, 29, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 68, 10, 1 } }, { 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 8 }, { 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 10 }, { 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 39098815166CC88C2732E4BD9B8431286DD517E8E9A7BAE81C8E00008108000000000001021000 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]-3,5-dimethoxy-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[4-[[[2-(4-acetamidoanilino)-2-oxoethyl]thio]methyl]-2-t hiazolyl]-3,5-dimethoxybenzamide" }, { 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]-3,5-dimethoxybenzamide" }, { 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]-3,5-dimethoxybenzamide" }, { 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]-3,5-dimethoxy-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]-3,5-dimethoxy-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/C23H24N4O5S2/c1-14(28)24-16-4-6-17(7-5-16)25-21(2 9)13-33-11-18-12-34-23(26-18)27-22(30)15-8-19(31-2)10-20(9-15)32-3/h4-10,12H,1 1,13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RLXCGWWJVZZVGU-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 { 26, 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 "500.11881223" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N4O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.6" }, { 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(=C 3)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 "CC(=O)NC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C 3)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 { 172, 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 "500.11881223" } }, 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 } } }