PC-Compounds ::= { { id { id cid 70007942 }, 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, 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, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 15, 18, 10, 20, 13, 22, 23, 47, 23, 24, 25, 28, 13, 18, 41, 21, 24, 46, 11, 21, 29, 12, 30, 31, 15, 17, 14, 32, 16, 33, 34, 20, 19, 35, 36, 18, 23, 22, 37, 38, 39, 40, 42, 43, 44, 45, 25, 26, 27, 48, 28, 49, 50 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 21, below 29, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 8, bottom 14, below 32, 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 }, conformers { { x { { 9725, 10, -3 }, { 70468, 10, -4 }, { 128087, 10, -4 }, { 93679, 10, -4 }, { 110142, 10, -4 }, { 44487, 10, -4 }, { 26691, 10, -4 }, { 113087, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 118087, 10, -4 }, { 113087, 10, -4 }, { 87788, 10, -4 }, { 118087, 10, -4 }, { 9725, 10, -3 }, { 103087, 10, -4 }, { 128087, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 133087, 10, -4 }, { 100357, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 65098, 10, -4 }, { 83113, 10, -4 }, { 75143, 10, -4 }, { 111887, 10, -4 }, { 108337, 10, -4 }, { 108337, 10, -4 }, { 11226, 10, -3 }, { 119163, 10, -4 }, { 12701, 10, -3 }, { 133913, 10, -4 }, { 75143, 10, -4 }, { 83113, 10, -4 }, { 116187, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 137836, 10, -4 }, { 137836, 10, -4 }, { 53147, 10, -4 }, { 95605, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { -10501, 10, -4 }, { -7454, 10, -4 }, { -11114, 10, -4 }, { 22542, 10, -4 }, { 17161, 10, -4 }, { 17546, 10, -4 }, { 6613, 10, -4 }, { -2454, 10, -4 }, { 2546, 10, -4 }, { 2546, 10, -4 }, { 7546, 10, -4 }, { 2546, 10, -4 }, { -11114, 10, -4 }, { -19774, 10, -4 }, { -7454, 10, -4 }, { -28435, 10, -4 }, { 5593, 10, -4 }, { -2454, 10, -4 }, { -28435, 10, -4 }, { -12454, 10, -4 }, { 7546, 10, -4 }, { -19774, 10, -4 }, { 15098, 10, -4 }, { 7546, 10, -4 }, { 2546, 10, -4 }, { -7399, 10, -4 }, { -9478, 10, -4 }, { -818, 10, -4 }, { -554, 10, -4 }, { 12296, 10, -4 }, { 12296, 10, -4 }, { -11114, 10, -4 }, { -15789, 10, -4 }, { -2376, 10, -3 }, { -30555, 10, -4 }, { -34541, 10, -4 }, { -34541, 10, -4 }, { -30555, 10, -4 }, { -17204, 10, -4 }, { -17204, 10, -4 }, { 2915, 10, -4 }, { 12296, 10, -4 }, { 12296, 10, -4 }, { -2376, 10, -3 }, { -15789, 10, -4 }, { -3654, 10, -4 }, { 28435, 10, -4 }, { -11548, 10, -4 }, { -15142, 10, -4 }, { -17, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 10, 12, 12, 13, 17, 25, 26, 27 }, aid2 { 15, 18, 25, 28, 21, 15, 17, 8, 18, 26, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 579, 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 3 }, { 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 6 }, { 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 '00000371E07B38004000000000000000000000000001224000002448 0000000000004801E000001E04100800000C14E1D806308D82C006488C02A9D2D8028308806528 19088891CE4CC90E263AE4B5BF8F59A8E6D611F8F9C7987F0E4E80000000000000000000000000 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 "5-[(furan-2-carbonylamino)methyl]-2-(tetrahydropyran-2-yla mino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[[[2-furanyl(oxo)methyl]amino]methyl]-2-(2-oxanylamino)- 5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[(furan-2-carbonylamino)methyl]-2-(oxan-2-ylamino)-5,7-d ihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[(furan-2-carbonylamino)methyl]-2-(oxan-2-ylamino)-5,7-d ihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[(furan-2-ylcarbonylamino)methyl]-2-(oxan-2-ylamino)-5,7 -dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { 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 "5-[(2-furoylamino)methyl]-2-(tetrahydropyran-2-ylamino)-5, 7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N2O6S/c22-17(13-4-3-7-25-13)20-9-11-8-12-14 (10-27-11)28-18(16(12)19(23)24)21-15-5-1-2-6-26-15/h3-4,7,11,15,21H,1-2,5-6,8- 10H2,(H,20,22)(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SPKKPFYXDUKWEN-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.11985760" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCOC(C1)NC2=C(C3=C(S2)COC(C3)CNC(=O)C4=CC=CO4)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCOC(C1)NC2=C(C3=C(S2)COC(C3)CNC(=O)C4=CC=CO4)C(=O)O" }, { 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 { 138, 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 "406.11985760" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }