PC-Compounds ::= { { id { id cid 55539131 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 18, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 14, 16, 17, 22, 17, 19, 24, 27, 23, 16, 19, 36, 21, 23, 43, 10, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 15, 14, 34, 35, 16, 17, 19, 20, 37, 38, 21, 39, 40, 41, 42, 44, 45, 46, 24, 25, 26, 47, 27, 48, 49 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 108551, 10, -4 }, { 112619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 46318, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 122564, 10, -4 }, { 124643, 10, -4 }, { 115983, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 94519, 10, -4 }, { 52211, 10, -4 }, { 48244, 10, -4 }, { 40424, 10, -4 }, { 126713, 10, -4 }, { 130307, 10, -4 }, { 115335, 10, -4 } }, y { { -64, 10, -4 }, { 32979, 10, -4 }, { 27598, 10, -4 }, { -9337, 10, -4 }, { -35793, 10, -4 }, { -9337, 10, -4 }, { 7984, 10, -4 }, { -17997, 10, -4 }, { 12983, 10, -4 }, { 17984, 10, -4 }, { 2984, 10, -4 }, { 12983, 10, -4 }, { -2016, 10, -4 }, { 2984, 10, -4 }, { 16031, 10, -4 }, { 7984, 10, -4 }, { 25536, 10, -4 }, { -677, 10, -4 }, { -677, 10, -4 }, { -9337, 10, -4 }, { -9337, 10, -4 }, { 42484, 10, -4 }, { -17997, 10, -4 }, { -26658, 10, -4 }, { -27703, 10, -4 }, { -37484, 10, -4 }, { -42484, 10, -4 }, { 1881, 10, -3 }, { 11907, 10, -4 }, { 22733, 10, -4 }, { 22733, 10, -4 }, { 406, 10, -3 }, { -2843, 10, -4 }, { -6766, 10, -4 }, { -6766, 10, -4 }, { 13353, 10, -4 }, { 1444, 10, -4 }, { 5429, 10, -4 }, { -11458, 10, -4 }, { -15443, 10, -4 }, { -7216, 10, -4 }, { -3231, 10, -4 }, { -23367, 10, -4 }, { 40558, 10, -4 }, { 48378, 10, -4 }, { 4441, 10, -3 }, { -23095, 10, -4 }, { -40006, 10, -4 }, { -4865, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 12, 12, 15, 24, 25, 26 }, aid2 { 14, 16, 24, 27, 14, 15, 16, 25, 26, 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 { 558, 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 6 }, { 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 2 }, { 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 '00000371E07B38004000000000000000000000000001224000003000 0000000000004801E000001E04100000000C04E1D806328D82C004488C02A9D2D8028308806528 19088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C79CDFE28E80000000000000000000000000 080000000000000000'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-[4-(furan-2-carbonylamino)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-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-[[4-[[2-furanyl(oxo)methyl]amino]-1-oxobutyl]amino]-4,5, 6,7-tetrahydro-1-benzothiophene-3-carboxylic 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-[4-(furan-2-carbonylamino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen e-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-[4-(furan-2-carbonylamino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen e-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-[4-(furan-2-ylcarbonylamino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothioph 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-[4-(2-furoylamino)butanoylamino]-4,5,6,7-tetrahydrobenzo 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/C19H22N2O5S/c1-25-19(24)16-12-6-2-3-8-14(12)27-18 (16)21-15(22)9-4-10-20-17(23)13-7-5-11-26-13/h5,7,11H,2-4,6,8-10H2,1H3,(H,20,2 3)(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GXPABZXJHRZCJR-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 { 34, 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 "390.12494298" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCNC(=O)C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCNC(=O)C3=CC=CO3" }, { 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 { 126, 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 "390.12494298" } }, count { heavy-atom 27, 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 } } }