PC-Compounds ::= { { id { id cid 46505409 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 20, 19, 24, 33, 37, 33, 36, 39, 12, 13, 14, 15, 16, 20, 17, 18, 22, 19, 20, 23, 24, 30, 60, 15, 40, 41, 17, 44, 45, 18, 46, 47, 42, 43, 19, 21, 48, 49, 50, 51, 52, 24, 53, 54, 55, 56, 57, 25, 26, 27, 58, 28, 59, 29, 61, 29, 62, 33, 31, 32, 34, 63, 35, 64, 36, 65, 36, 66, 38, 67, 68, 69, 70, 71, 72, 73, 74 }, order { double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 19, bottom 21, below 48, parity any, type tetrahedral } }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 95948, 10, -4 }, { 60746, 10, -4 }, { 81482, 10, -4 }, { 69687, 10, -4 }, { 87007, 10, -4 }, { 25878, 10, -4 }, { 105048, 10, -4 }, { 83347, 10, -4 }, { 116804, 10, -4 }, { 78347, 10, -4 }, { 65659, 10, -4 }, { 9917, 10, -3 }, { 114993, 10, -4 }, { 100981, 10, -4 }, { 89225, 10, -4 }, { 73347, 10, -4 }, { 120871, 10, -4 }, { 106858, 10, -4 }, { 70257, 10, -4 }, { 86437, 10, -4 }, { 67469, 10, -4 }, { 122682, 10, -4 }, { 78347, 10, -4 }, { 71537, 10, -4 }, { 69687, 10, -4 }, { 87007, 10, -4 }, { 69687, 10, -4 }, { 87007, 10, -4 }, { 78347, 10, -4 }, { 55714, 10, -4 }, { 51646, 10, -4 }, { 49836, 10, -4 }, { 78347, 10, -4 }, { 41701, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 69687, 10, -4 }, { 61027, 10, -4 }, { 2, 10, 0 }, { 97461, 10, -4 }, { 104743, 10, -4 }, { 90934, 10, -4 }, { 83652, 10, -4 }, { 113284, 10, -4 }, { 120566, 10, -4 }, { 96674, 10, -4 }, { 95841, 10, -4 }, { 76162, 10, -4 }, { 125178, 10, -4 }, { 126011, 10, -4 }, { 108567, 10, -4 }, { 101286, 10, -4 }, { 62329, 10, -4 }, { 63162, 10, -4 }, { 127697, 10, -4 }, { 126326, 10, -4 }, { 117666, 10, -4 }, { 64318, 10, -4 }, { 92377, 10, -4 }, { 6818, 10, -3 }, { 64318, 10, -4 }, { 92377, 10, -4 }, { 5529, 10, -3 }, { 52357, 10, -4 }, { 39179, 10, -4 }, { 36246, 10, -4 }, { 71807, 10, -4 }, { 75793, 10, -4 }, { 57927, 10, -4 }, { 55657, 10, -4 }, { 64127, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { 5391, 10, -4 }, { 5391, 10, -4 }, { 36262, 10, -4 }, { -42397, 10, -4 }, { -42397, 10, -4 }, { 39126, 10, -4 }, { 33126, 10, -4 }, { 17991, 10, -4 }, { 49307, 10, -4 }, { 2603, 10, -4 }, { 43307, 10, -4 }, { 25036, 10, -4 }, { 32081, 10, -4 }, { 42262, 10, -4 }, { 26082, 10, -4 }, { 17991, 10, -4 }, { 40171, 10, -4 }, { 50352, 10, -4 }, { 8481, 10, -4 }, { 8481, 10, -4 }, { 26082, 10, -4 }, { 57397, 10, -4 }, { -7397, 10, -4 }, { 35217, 10, -4 }, { -12397, 10, -4 }, { -12397, 10, -4 }, { -22397, 10, -4 }, { -22397, 10, -4 }, { -27397, 10, -4 }, { 42262, 10, -4 }, { 33126, 10, -4 }, { 50352, 10, -4 }, { -37397, 10, -4 }, { 32081, 10, -4 }, { 49307, 10, -4 }, { 40171, 10, -4 }, { -52397, 10, -4 }, { -57397, 10, -4 }, { 47216, 10, -4 }, { 19076, 10, -4 }, { 22318, 10, -4 }, { 32041, 10, -4 }, { 288, 10, -2 }, { 26121, 10, -4 }, { 29363, 10, -4 }, { 46722, 10, -4 }, { 38795, 10, -4 }, { 23516, 10, -4 }, { 35712, 10, -4 }, { 43638, 10, -4 }, { 56312, 10, -4 }, { 5307, 10, -3 }, { 29549, 10, -4 }, { 21622, 10, -4 }, { 53753, 10, -4 }, { 62413, 10, -4 }, { 61041, 10, -4 }, { -9297, 10, -4 }, { -9297, 10, -4 }, { 48971, 10, -4 }, { -25497, 10, -4 }, { -25497, 10, -4 }, { 28111, 10, -4 }, { 56016, 10, -4 }, { 26417, 10, -4 }, { 54323, 10, -4 }, { -58223, 10, -4 }, { -5132, 10, -3 }, { -52028, 10, -4 }, { -60497, 10, -4 }, { -62766, 10, -4 }, { 5086, 10, -3 }, { 52232, 10, -4 }, { 43572, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 23, 23, 25, 26, 27, 28, 30, 30, 31, 32, 34, 35 }, aid2 { 21, 25, 26, 27, 28, 29, 29, 31, 32, 34, 35, 36, 36 } } } } } }, 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 { 866, 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 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 1 }, { 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 '00000371F07BB8004000000000000000000000000001600000003C60 80000000000000014000001E04100000000C2CE1980633CE83C004008C0225D258008208002522 080888018E6CC88C663AC4F5BB9631286CD513C8E9A7BDD9239E08400000000000001080000000 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 "ethyl 4-[4-[2-(4-methoxyanilino)-2-oxo-ethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5 -oxo-2-thioxo-imidazolidin-1-yl]benzoate" }, { 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 "4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methyl-1-pi perazinyl)ethyl]-5-oxo-2-sulfanylidene-1-imidazolidinyl]benzoic acid ethyl ester" }, { 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 "ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5- oxo-2-sulfanylideneimidazolidin-1-yl]benzoate" }, { 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 "ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5- oxo-2-sulfanylideneimidazolidin-1-yl]benzoate" }, { 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 "ethyl 4-[4-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-3-[2-(4-methylpiperaz in-1-yl)ethyl]-5-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]benzoate" }, { 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 "4-[5-keto-4-[2-keto-2-(p-anisidino)ethyl]-3-[2-(4-methylpi perazino)ethyl]-2-thioxo-imidazolidin-1-yl]benzoic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H35N5O5S/c1-4-38-27(36)20-5-9-22(10-6-20)33-26 (35)24(19-25(34)29-21-7-11-23(37-3)12-8-21)32(28(33)39)18-17-31-15-13-30(2)14- 16-31/h5-12,24H,4,13-19H2,1-3H3,(H,29,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QAUPKFUPKHEVIJ-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 { 24, 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 "553.23589041" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H35N5O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "553.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)N C4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)N C4=CC=C(C=C4)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 { 127, 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 "553.23589041" } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }