PC-Compounds ::= { { id { id cid 56383856 }, 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 }, element { s, o, o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 21, 15, 17, 24, 16, 26, 30, 26, 10, 11, 14, 12, 13, 15, 16, 18, 42, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 40, 41, 17, 22, 20, 20, 21, 23, 26, 27, 25, 45, 28, 43, 44, 25, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 31, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, 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, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, 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, 59, 60 }, conformers { { x { { 80888, 10, -4 }, { 63092, 10, -4 }, { 36636, 10, -4 }, { 71753, 10, -4 }, { 67446, 10, -4 }, { 55856, 10, -4 }, { 54432, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 45772, 10, -4 }, { 63092, 10, -4 }, { 45772, 10, -4 }, { 54432, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 45772, 10, -4 }, { 71753, 10, -4 }, { 82579, 10, -4 }, { 72798, 10, -4 }, { 87579, 10, -4 }, { 44727, 10, -4 }, { 86647, 10, -4 }, { 29945, 10, -4 }, { 34945, 10, -4 }, { 65367, 10, -4 }, { 97525, 10, -4 }, { 96592, 10, -4 }, { 2, 10, 0 }, { 60014, 10, -4 }, { 62093, 10, -4 }, { 69198, 10, -4 }, { 65213, 10, -4 }, { 43652, 10, -4 }, { 39666, 10, -4 }, { 65213, 10, -4 }, { 69198, 10, -4 }, { 39666, 10, -4 }, { 43652, 10, -4 }, { 52312, 10, -4 }, { 48326, 10, -4 }, { 57723, 10, -4 }, { 87079, 10, -4 }, { 80631, 10, -4 }, { 49334, 10, -4 }, { 32424, 10, -4 }, { 96877, 10, -4 }, { 103691, 10, -4 }, { 98173, 10, -4 }, { 9724, 10, -3 }, { 102758, 10, -4 }, { 95944, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 54266, 10, -4 }, { 56729, 10, -4 }, { 68158, 10, -4 }, { 63382, 10, -4 }, { 56029, 10, -4 } }, y { { 12999, 10, -4 }, { -47933, 10, -4 }, { -43866, 10, -4 }, { -2933, 10, -4 }, { 43485, 10, -4 }, { 30613, 10, -4 }, { -12933, 10, -4 }, { -32933, 10, -4 }, { 12067, 10, -4 }, { -17933, 10, -4 }, { -17933, 10, -4 }, { -27933, 10, -4 }, { -27933, 10, -4 }, { -2933, 10, -4 }, { -42933, 10, -4 }, { 2067, 10, -4 }, { -47933, 10, -4 }, { 17067, 10, -4 }, { 29091, 10, -4 }, { 27012, 10, -4 }, { 20431, 10, -4 }, { -57878, 10, -4 }, { 38227, 10, -4 }, { -51297, 10, -4 }, { -59958, 10, -4 }, { 33703, 10, -4 }, { 19386, 10, -4 }, { 39272, 10, -4 }, { -50252, 10, -4 }, { 50176, 10, -4 }, { 59958, 10, -4 }, { -1901, 10, -3 }, { -12107, 10, -4 }, { -12107, 10, -4 }, { -1901, 10, -3 }, { -33759, 10, -4 }, { -26857, 10, -4 }, { -26857, 10, -4 }, { -33759, 10, -4 }, { 2893, 10, -4 }, { -401, 10, -3 }, { 15167, 10, -4 }, { 44412, 10, -4 }, { 39726, 10, -4 }, { -62027, 10, -4 }, { -65622, 10, -4 }, { 1322, 10, -3 }, { 18738, 10, -4 }, { 25552, 10, -4 }, { 33106, 10, -4 }, { 3992, 10, -3 }, { 45438, 10, -4 }, { -44086, 10, -4 }, { -49604, 10, -4 }, { -56418, 10, -4 }, { 52499, 10, -4 }, { 44918, 10, -4 }, { 58668, 10, -4 }, { 66022, 10, -4 }, { 61247, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 17, 18, 19, 19, 22, 24 }, aid2 { 18, 21, 17, 24, 22, 20, 20, 21, 25, 25 } } } } } }, 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 { 655, 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 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 8 }, { 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 '00000371E07B38004000000000000000000000000001224000002C00 0000000000000001E000001E04100000000C04E1D806328D83C004488C02A1D258028308806528 19088811CE4CC80E663AE4B5BF9719A8E6D611F8E9C7981F026E80000000000000000000000000 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-ethyl-5-methyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]ami no]thiophene-3-carboxylate" }, { 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-ethyl-5-methyl-2-[[2-[4-[(5-methyl-2-furanyl)-oxomethyl] -1-piperazinyl]-1-oxoethyl]amino]-3-thiophenecarboxylic 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-ethyl-5-methyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]ami no]thiophene-3-carboxylate" }, { 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-ethyl-5-methyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]ami no]thiophene-3-carboxylate" }, { 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-ethyl-5-methyl-2-[2-[4-(5-methylfuran-2-yl)carbonylpiperazin-1-yl]ethanoyla mino]thiophene-3-carboxylate" }, { 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-ethyl-5-methyl-2-[[2-[4-(5-methyl-2-furoyl)piperazino]ac etyl]amino]thiophene-3-carboxylic 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/C22H29N3O5S/c1-5-16-15(4)31-20(19(16)22(28)29-6-2 )23-18(26)13-24-9-11-25(12-10-24)21(27)17-8-7-14(3)30-17/h7-8H,5-6,9-13H2,1-4H 3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVNTZMLMORBHBZ-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 { 39, 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 "447.18279221" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(SC(=C1C(=O)OCC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=C(O3)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(SC(=C1C(=O)OCC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=C(O3)C)C" }, { 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 { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.18279221" } }, count { heavy-atom 31, 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 } } }