PC-Compounds ::= { { id { id cid 55755208 }, 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 }, element { s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 12, 15, 17, 19, 22, 18, 28, 16, 18, 23, 29, 11, 16, 33, 10, 12, 13, 11, 18, 14, 30, 31, 32, 34, 35, 36, 16, 20, 19, 21, 37, 38, 21, 39, 40, 23, 24, 25, 26, 41, 27, 42, 27, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 77329, 10, -4 }, { 62731, 10, -4 }, { 45981, 10, -4 }, { 5265, 10, -3 }, { 75464, 10, -4 }, { 47297, 10, -4 }, { 2866, 10, -3 }, { 61452, 10, -4 }, { 72329, 10, -4 }, { 64239, 10, -4 }, { 67329, 10, -4 }, { 8042, 10, -3 }, { 72329, 10, -4 }, { 8993, 10, -3 }, { 59641, 10, -4 }, { 65519, 10, -4 }, { 54641, 10, -4 }, { 54729, 10, -4 }, { 54641, 10, -4 }, { 49641, 10, -4 }, { 46551, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 43139, 10, -4 }, { 2, 10, 0 }, { 78529, 10, -4 }, { 72329, 10, -4 }, { 66129, 10, -4 }, { 55286, 10, -4 }, { 91846, 10, -4 }, { 95827, 10, -4 }, { 88014, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 45997, 10, -4 }, { 40654, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45055, 10, -4 }, { 37242, 10, -4 }, { 41223, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 30116, 10, -4 }, { -471, 10, -3 }, { -25588, 10, -4 }, { 52498, 10, -4 }, { 11845, 10, -4 }, { 36025, 10, -4 }, { -35588, 10, -4 }, { 22026, 10, -4 }, { 45504, 10, -4 }, { 39626, 10, -4 }, { 30116, 10, -4 }, { 39626, 10, -4 }, { 55504, 10, -4 }, { 42717, 10, -4 }, { 48, 10, -2 }, { 1289, 10, -3 }, { -10588, 10, -4 }, { 42717, 10, -4 }, { -20588, 10, -4 }, { 48, 10, -2 }, { -471, 10, -3 }, { -35588, 10, -4 }, { -40588, 10, -4 }, { -40588, 10, -4 }, { -50588, 10, -4 }, { -50588, 10, -4 }, { -55588, 10, -4 }, { 55588, 10, -4 }, { -40588, 10, -4 }, { 55504, 10, -4 }, { 61704, 10, -4 }, { 55504, 10, -4 }, { 22674, 10, -4 }, { 3682, 10, -3 }, { 44633, 10, -4 }, { 48613, 10, -4 }, { -26414, 10, -4 }, { -19512, 10, -4 }, { 9816, 10, -4 }, { -6626, 10, -4 }, { -37488, 10, -4 }, { -53688, 10, -4 }, { -53688, 10, -4 }, { -61788, 10, -4 }, { 61485, 10, -4 }, { 57504, 10, -4 }, { 49692, 10, -4 }, { -35219, 10, -4 }, { -43688, 10, -4 }, { -45958, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 9, 9, 10, 15, 17, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 11, 12, 15, 17, 10, 12, 11, 20, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 575, 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 '00000371E07A38004000000000000000000000000001224000003000 0000000000000001F000001E04100000000C04A1D802328F82C004488C02A1D258028308806528 19088811C6CCC80F263AE4B5BF8739AAE6C411FAE9C7987F0E6E80000000000040000000000000 008000000000000000'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 "methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethyl-thiophen e-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-[[[5-[(2-methoxyphenoxy)methyl]-2-furanyl]-oxomethyl]ami no]-4,5-dimethyl-3-thiophenecarboxylic acid methyl 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 "methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene -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 "methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene -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 "methyl 2-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]carbonylamino]-4,5-dimethyl-thioph ene-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 "2-[[5-[(2-methoxyphenoxy)methyl]-2-furoyl]amino]-4,5-dimet hyl-thiophene-3-carboxylic acid methyl 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/C21H21NO6S/c1-12-13(2)29-20(18(12)21(24)26-4)22-1 9(23)17-10-9-14(28-17)11-27-16-8-6-5-7-15(16)25-3/h5-10H,11H2,1-4H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BJHFENNSBHSLKF-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 { 48, 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 "415.10895856" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21NO6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { 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(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3OC)C" }, { 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(SC(=C1C(=O)OC)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3OC)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 { 115, 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 "415.10895856" } }, count { heavy-atom 29, 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 } } }