PC-Compounds ::= { { id { id cid 46504313 }, 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, 75, 76, 77, 78, 79, 80 }, 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, 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, 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, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 21, 20, 25, 34, 38, 34, 37, 39, 12, 13, 14, 16, 17, 21, 18, 19, 23, 20, 21, 24, 25, 31, 64, 15, 42, 43, 18, 44, 45, 19, 46, 47, 16, 48, 49, 50, 51, 20, 22, 52, 53, 54, 55, 56, 25, 57, 58, 59, 60, 61, 26, 27, 28, 62, 29, 63, 30, 65, 30, 66, 34, 32, 33, 35, 67, 36, 68, 37, 69, 37, 70, 40, 71, 72, 41, 73, 74, 75, 76, 77, 78, 79, 80 }, 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, 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, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 20, bottom 22, below 52, 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, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 56455, 10, -4 }, { 21254, 10, -4 }, { 41989, 10, -4 }, { 30194, 10, -4 }, { 47515, 10, -4 }, { 42436, 10, -4 }, { 755, 10, -2 }, { 43854, 10, -4 }, { 95391, 10, -4 }, { 38854, 10, -4 }, { 26166, 10, -4 }, { 65555, 10, -4 }, { 79568, 10, -4 }, { 81378, 10, -4 }, { 59677, 10, -4 }, { 49732, 10, -4 }, { 33854, 10, -4 }, { 89513, 10, -4 }, { 91324, 10, -4 }, { 30764, 10, -4 }, { 46944, 10, -4 }, { 27976, 10, -4 }, { 105336, 10, -4 }, { 38854, 10, -4 }, { 32044, 10, -4 }, { 30194, 10, -4 }, { 47515, 10, -4 }, { 30194, 10, -4 }, { 47515, 10, -4 }, { 38854, 10, -4 }, { 30233, 10, -4 }, { 24356, 10, -4 }, { 40179, 10, -4 }, { 38854, 10, -4 }, { 28423, 10, -4 }, { 44246, 10, -4 }, { 38368, 10, -4 }, { 30194, 10, -4 }, { 36558, 10, -4 }, { 21534, 10, -4 }, { 40625, 10, -4 }, { 67264, 10, -4 }, { 59983, 10, -4 }, { 73552, 10, -4 }, { 8, 10, 0 }, { 83087, 10, -4 }, { 75806, 10, -4 }, { 57968, 10, -4 }, { 6525, 10, -3 }, { 51441, 10, -4 }, { 4416, 10, -3 }, { 36669, 10, -4 }, { 87804, 10, -4 }, { 95086, 10, -4 }, { 97339, 10, -4 }, { 90891, 10, -4 }, { 22836, 10, -4 }, { 2367, 10, -3 }, { 104688, 10, -4 }, { 111502, 10, -4 }, { 105984, 10, -4 }, { 24825, 10, -4 }, { 52884, 10, -4 }, { 2, 10, 0 }, { 24825, 10, -4 }, { 52884, 10, -4 }, { 1819, 10, -3 }, { 43823, 10, -4 }, { 24779, 10, -4 }, { 50412, 10, -4 }, { 32315, 10, -4 }, { 363, 10, -2 }, { 31418, 10, -4 }, { 32251, 10, -4 }, { 18434, 10, -4 }, { 16164, 10, -4 }, { 24634, 10, -4 }, { 46289, 10, -4 }, { 43147, 10, -4 }, { 34961, 10, -4 } }, y { { -14448, 10, -4 }, { -14448, 10, -4 }, { 16424, 10, -4 }, { -62236, 10, -4 }, { -62236, 10, -4 }, { 6001, 10, -3 }, { 12242, 10, -4 }, { -1847, 10, -4 }, { 10152, 10, -4 }, { -17236, 10, -4 }, { 23468, 10, -4 }, { 13288, 10, -4 }, { 3107, 10, -4 }, { 20332, 10, -4 }, { 5197, 10, -4 }, { 6243, 10, -4 }, { -1847, 10, -4 }, { 2062, 10, -4 }, { 19287, 10, -4 }, { -11358, 10, -4 }, { -11358, 10, -4 }, { 6243, 10, -4 }, { 9107, 10, -4 }, { -27236, 10, -4 }, { 15378, 10, -4 }, { -32236, 10, -4 }, { -32236, 10, -4 }, { -42236, 10, -4 }, { -42236, 10, -4 }, { -47236, 10, -4 }, { 32604, 10, -4 }, { 40694, 10, -4 }, { 33649, 10, -4 }, { -57236, 10, -4 }, { 4983, 10, -3 }, { 42785, 10, -4 }, { 50875, 10, -4 }, { -72236, 10, -4 }, { 681, 10, -2 }, { -77236, 10, -4 }, { 77236, 10, -4 }, { 19248, 10, -4 }, { 16006, 10, -4 }, { 1607, 10, -4 }, { -3078, 10, -4 }, { 26292, 10, -4 }, { 2305, 10, -3 }, { -762, 10, -4 }, { 248, 10, -3 }, { 12203, 10, -4 }, { 8961, 10, -4 }, { 3677, 10, -4 }, { -3898, 10, -4 }, { -656, 10, -4 }, { 20787, 10, -4 }, { 25472, 10, -4 }, { 971, 10, -3 }, { 1783, 10, -4 }, { 294, 10, -3 }, { 8458, 10, -4 }, { 15272, 10, -4 }, { -29136, 10, -4 }, { -29136, 10, -4 }, { 2282, 10, -3 }, { -45336, 10, -4 }, { -45336, 10, -4 }, { 40046, 10, -4 }, { 28633, 10, -4 }, { 54845, 10, -4 }, { 43433, 10, -4 }, { -78062, 10, -4 }, { -71159, 10, -4 }, { 71567, 10, -4 }, { 6364, 10, -3 }, { -71866, 10, -4 }, { -80336, 10, -4 }, { -82605, 10, -4 }, { 74714, 10, -4 }, { 829, 10, -2 }, { 79758, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 24, 24, 26, 27, 28, 29, 31, 31, 32, 33, 35, 36 }, aid2 { 22, 26, 27, 28, 29, 30, 30, 32, 33, 35, 36, 37, 37 } } } } } }, 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 { 898, 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 13 }, { 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 080888018E6CC88C663AC4F5BB963928ECD513C8E9A7BDD9239E08400000000000001080000000 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-ethoxyanilino)-2-oxo-ethyl]-3-[3-(4-methylpiperazin-1-yl)propyl]-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-ethoxyanilino)-2-oxoethyl]-3-[3-(4-methyl-1-pip erazinyl)propyl]-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-ethoxyanilino)-2-oxoethyl]-3-[3-(4-methylpiperazin-1-yl)propyl]-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-ethoxyanilino)-2-oxoethyl]-3-[3-(4-methylpiperazin-1-yl)propyl]-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-ethoxyphenyl)amino]-2-oxidanylidene-ethyl]-3-[3-(4-methylpiperazi n-1-yl)propyl]-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-phenetidino)ethyl]-3-[3-(4-methyl piperazino)propyl]-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/C30H39N5O5S/c1-4-39-25-13-9-23(10-14-25)31-27(36) 21-26-28(37)35(24-11-7-22(8-12-24)29(38)40-5-2)30(41)34(26)16-6-15-33-19-17-32 (3)18-20-33/h7-14,26H,4-6,15-21H2,1-3H3,(H,31,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QQSMPCNSIVNJAE-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 { 31, 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 "581.26719054" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H39N5O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "581.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCN(CC3)C)C4=C C=C(C=C4)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCN(CC3)C)C4=C C=C(C=C4)C(=O)OCC" }, { 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 "581.26719054" } }, count { heavy-atom 41, 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 } } }