PC-Compounds ::= { { id { id cid 56382961 }, 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 }, 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, 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 } }, 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, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 25, 15, 20, 28, 16, 27, 31, 27, 10, 11, 14, 12, 13, 15, 16, 21, 46, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 20, 18, 23, 24, 43, 19, 44, 45, 22, 25, 26, 22, 27, 47, 48, 49, 50, 51, 52, 53, 29, 54, 29, 30, 55, 56, 57, 58, 32, 59, 60, 61, 62, 63 }, 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, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 61, 62, 63 }, 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 }, { 96592, 10, -4 }, { 86647, 10, -4 }, { 82579, 10, -4 }, { 45772, 10, -4 }, { 71753, 10, -4 }, { 72798, 10, -4 }, { 100659, 10, -4 }, { 10247, 10, -3 }, { 87579, 10, -4 }, { 44727, 10, -4 }, { 65367, 10, -4 }, { 29945, 10, -4 }, { 34945, 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 }, { 92948, 10, -4 }, { 87079, 10, -4 }, { 80631, 10, -4 }, { 57723, 10, -4 }, { 106323, 10, -4 }, { 103181, 10, -4 }, { 94996, 10, -4 }, { 97454, 10, -4 }, { 106114, 10, -4 }, { 107486, 10, -4 }, { 93746, 10, -4 }, { 49334, 10, -4 }, { 32424, 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 }, { 39272, 10, -4 }, { 38227, 10, -4 }, { 29091, 10, -4 }, { -47933, 10, -4 }, { 17067, 10, -4 }, { 27012, 10, -4 }, { 48407, 10, -4 }, { 31182, 10, -4 }, { 20431, 10, -4 }, { -57878, 10, -4 }, { 33703, 10, -4 }, { -51297, 10, -4 }, { -59958, 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 }, { 44288, 10, -4 }, { 44412, 10, -4 }, { 39726, 10, -4 }, { 15167, 10, -4 }, { 45886, 10, -4 }, { 54071, 10, -4 }, { 50929, 10, -4 }, { 27537, 10, -4 }, { 26166, 10, -4 }, { 34826, 10, -4 }, { 19783, 10, -4 }, { -62027, 10, -4 }, { -65622, 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, 19, 19, 20, 21, 26, 28 }, aid2 { 21, 25, 20, 28, 22, 25, 26, 22, 29, 29 } } } } } }, 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 { 668, 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 9 }, { 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 0000000000000001E000001E04100000000D04E5D806B28D83C004488C02A1D258028308806528 19088811CE4CC80E663AE4B5BF9719A8E6D611F8E9C7985F126E80000000000000000000000000 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-isobutyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]thi ophene-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 "2-[[2-[4-[(5-methyl-2-furanyl)-oxomethyl]-1-piperazinyl]-1 -oxoethyl]amino]-4-(2-methylpropyl)-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 2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2-methylpr opyl)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 2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2-methylpr opyl)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 2-[2-[4-(5-methylfuran-2-yl)carbonylpiperazin-1-yl]ethanoylamino]-4-(2-methyl propyl)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-isobutyl-2-[[2-[4-(5-methyl-2-furoyl)piperazino]acetyl]a mino]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/C23H31N3O5S/c1-5-30-23(29)20-17(12-15(2)3)14-32-2 1(20)24-19(27)13-25-8-10-26(11-9-25)22(28)18-7-6-16(4)31-18/h6-7,14-15H,5,8-13 H2,1-4H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DGWTZMOJAFEIEG-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 { 43, 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 "461.19844227" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H31N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.6" }, { 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=C(SC=C1CC(C)C)NC(=O)CN2CCN(CC2)C(=O)C3=CC=C(O3)C" }, { 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=C(SC=C1CC(C)C)NC(=O)CN2CCN(CC2)C(=O)C3=CC=C(O3)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 "461.19844227" } }, 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 } } }