PC-Compounds ::= { { id { id cid 56343403 }, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 26, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 14, 26, 27, 15, 23, 29, 32, 28, 11, 12, 15, 19, 23, 47, 25, 27, 27, 28, 51, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 17, 20, 18, 41, 19, 22, 21, 21, 42, 43, 44, 45, 46, 24, 25, 48, 49, 26, 50, 29, 30, 31, 52, 32, 53, 54 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 { { 63301, 10, -4 }, { 70468, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 93329, 10, -4 }, { 85358, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 55686, 10, -4 }, { 69535, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63776, 10, -4 }, { 65468, 10, -4 }, { 7948, 10, -3 }, { 83548, 10, -4 }, { 78548, 10, -4 }, { 85239, 10, -4 }, { 94374, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 31951, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 65066, 10, -4 }, { 65891, 10, -4 }, { 72382, 10, -4 }, { 8395, 10, -3 }, { 99744, 10, -4 } }, y { { -58716, 10, -4 }, { 19648, 10, -4 }, { -48716, 10, -4 }, { -3716, 10, -4 }, { 49704, 10, -4 }, { 30399, 10, -4 }, { -48716, 10, -4 }, { -3716, 10, -4 }, { 26229, 10, -4 }, { 37444, 10, -4 }, { -43716, 10, -4 }, { -58716, 10, -4 }, { -48716, 10, -4 }, { -63716, 10, -4 }, { -43716, 10, -4 }, { -33716, 10, -4 }, { -28716, 10, -4 }, { -18716, 10, -4 }, { -13716, 10, -4 }, { -28716, 10, -4 }, { -18716, 10, -4 }, { -13716, 10, -4 }, { 1284, 10, -4 }, { 11284, 10, -4 }, { 16284, 10, -4 }, { 12216, 10, -4 }, { 28308, 10, -4 }, { 38489, 10, -4 }, { 47624, 10, -4 }, { 56285, 10, -4 }, { 63716, 10, -4 }, { 59649, 10, -4 }, { -38967, 10, -4 }, { -38967, 10, -4 }, { -5764, 10, -3 }, { -64542, 10, -4 }, { -49793, 10, -4 }, { -4289, 10, -3 }, { -68466, 10, -4 }, { -68466, 10, -4 }, { -31816, 10, -4 }, { -31816, 10, -4 }, { -15616, 10, -4 }, { -8347, 10, -4 }, { -10616, 10, -4 }, { -19086, 10, -4 }, { -616, 10, -4 }, { 1711, 10, -3 }, { 10207, 10, -4 }, { 6152, 10, -4 }, { 4246, 10, -3 }, { 56933, 10, -4 }, { 69781, 10, -4 }, { 62749, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 9, 9, 16, 16, 17, 18, 19, 20, 25, 29, 30, 31 }, aid2 { 26, 27, 29, 32, 25, 27, 17, 20, 18, 19, 21, 21, 26, 30, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 691, 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 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 6 }, { 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 '00000371E07BB8006000000000000000000000000001624000003C40 0000000000000001F000001E04100000000C0CE5DE06B3D593C81448AC03AD72F40282F8A9652A 39098815FE6CC88E263AE4FDBF873928ECD713F8E9A7989F429E08000200000200001000040000 040000000000000000'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-[2-methyl-4-(thiomorpholine-4-carbonyl)anilino]-2- oxo-ethyl]thiazol-2-yl]furan-2-carboxamide" }, { 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-[2-methyl-4-[oxo(thiomorpholin-4-yl)methyl]anilino ]-2-oxoethyl]-2-thiazolyl]-2-furancarboxamide" }, { 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-[2-methyl-4-(thiomorpholine-4-carbonyl)anil ino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide" }, { 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-[2-methyl-4-(thiomorpholine-4-carbonyl)anilino]-2- oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide" }, { 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-[(2-methyl-4-thiomorpholin-4-ylcarbonyl-phenyl)ami no]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide" }, { 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-[2-methyl-4-(thiomorpholine-4-carbonyl)anil ino]ethyl]thiazol-2-yl]-2-furamide" }, { 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/c1-14-11-15(21(29)26-6-9-31-10-7-26) 4-5-17(14)24-19(27)12-16-13-32-22(23-16)25-20(28)18-3-2-8-30-18/h2-5,8,11,13H, 6-7,9-10,12H2,1H3,(H,24,27)(H,23,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OWQXIAOTCKVSAO-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 "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 "CC1=C(C=CC(=C1)C(=O)N2CCSCC2)NC(=O)CC3=CSC(=N3)NC(=O)C4=CC =CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)C(=O)N2CCSCC2)NC(=O)CC3=CSC(=N3)NC(=O)C4=CC =CO4" }, { 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 { 158, 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 } } }