PC-Compounds ::= { { id { id cid 16745640 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 30, 31, 13, 14, 13, 15, 17, 28, 58, 21, 22, 23, 9, 10, 13, 32, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 15, 17, 19, 16, 18, 21, 20, 20, 24, 41, 42, 43, 44, 45, 24, 26, 25, 46, 47, 48, 27, 49, 50, 29, 30, 28, 51, 52, 53, 54, 31, 55, 56, 57 }, order { single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 15, bottom 17, below 19, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 11513, 10, -3 }, { 50388, 10, -4 }, { 50388, 10, -4 }, { 69049, 10, -4 }, { 51728, 10, -4 }, { 121555, 10, -4 }, { 95709, 10, -4 }, { 35388, 10, -4 }, { 29511, 10, -4 }, { 29511, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45388, 10, -4 }, { 60388, 10, -4 }, { 69049, 10, -4 }, { 77709, 10, -4 }, { 60388, 10, -4 }, { 77709, 10, -4 }, { 55388, 10, -4 }, { 69049, 10, -4 }, { 86648, 10, -4 }, { 95709, 10, -4 }, { 10435, 10, -3 }, { 86648, 10, -4 }, { 104311, 10, -4 }, { 10435, 10, -3 }, { 112952, 10, -4 }, { 112914, 10, -4 }, { 113501, 10, -4 }, { 105357, 10, -4 }, { 120164, 10, -4 }, { 38203, 10, -4 }, { 3488, 10, -3 }, { 26989, 10, -4 }, { 26989, 10, -4 }, { 3488, 10, -3 }, { 18711, 10, -4 }, { 13834, 10, -4 }, { 13834, 10, -4 }, { 18711, 10, -4 }, { 50019, 10, -4 }, { 52288, 10, -4 }, { 60758, 10, -4 }, { 69049, 10, -4 }, { 86577, 10, -4 }, { 110452, 10, -4 }, { 106493, 10, -4 }, { 86577, 10, -4 }, { 9821, 10, -3 }, { 102168, 10, -4 }, { 119054, 10, -4 }, { 115095, 10, -4 }, { 106812, 10, -4 }, { 110771, 10, -4 }, { 114813, 10, -4 }, { 100733, 10, -4 }, { 126332, 10, -4 }, { 121531, 10, -4 } }, y { { 34408, 10, -4 }, { 71, 10, -2 }, { -1022, 10, -3 }, { -79, 10, -2 }, { 221, 10, -2 }, { -28208, 10, -4 }, { 6892, 10, -4 }, { -156, 10, -3 }, { 653, 10, -3 }, { -965, 10, -3 }, { 344, 10, -3 }, { -656, 10, -3 }, { -156, 10, -3 }, { 71, 10, -2 }, { 21, 10, -2 }, { 71, 10, -2 }, { 171, 10, -2 }, { 171, 10, -2 }, { -156, 10, -3 }, { 221, 10, -2 }, { 1754, 10, -4 }, { 17308, 10, -4 }, { 1859, 10, -4 }, { 22447, 10, -4 }, { -8141, 10, -4 }, { 22342, 10, -4 }, { -13174, 10, -4 }, { -23174, 10, -4 }, { 1831, 10, -3 }, { 32291, 10, -4 }, { 25767, 10, -4 }, { -7084, 10, -4 }, { 963, 10, -3 }, { 12194, 10, -4 }, { -15314, 10, -4 }, { -1275, 10, -3 }, { 9505, 10, -4 }, { 2792, 10, -4 }, { -5912, 10, -4 }, { -12624, 10, -4 }, { 154, 10, -3 }, { -6929, 10, -4 }, { -466, 10, -3 }, { 283, 10, -2 }, { -4446, 10, -4 }, { 759, 10, -4 }, { 7677, 10, -4 }, { 28646, 10, -4 }, { -7041, 10, -4 }, { -13959, 10, -4 }, { -14275, 10, -4 }, { -7357, 10, -4 }, { -22074, 10, -4 }, { -28992, 10, -4 }, { 1225, 10, -3 }, { 36422, 10, -4 }, { 25142, 10, -4 }, { -34408, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 26, 26, 29 }, aid2 { 30, 31, 19, 29, 30, 31 } } } } } }, 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 { 854, 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 '00000371E07A38004000000000000000000000000001A20000002040 00000000000000818000001E04000800000D4CE5D806B209830006088C02A4D64802830080200A 104888194804C8083012A8810506400844C000A881C7A8C8000E00000000000000000000000000 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 "[2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-(3-thienyl)-7-iso quinolyl] cyclopentanecarboxylate" }, { 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 "cyclopentanecarboxylic acid [2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-(3-thiophenyl)-7-isoquinolinyl] 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 "[2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-thiophen-3-ylisoq uinolin-7-yl] cyclopentanecarboxylate" }, { 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 "[2-(4-hydroxybutyl)-7-methyl-6,8-dioxo-3-thiophen-3-ylisoq uinolin-7-yl] cyclopentanecarboxylate" }, { 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 "[7-methyl-2-(4-oxidanylbutyl)-6,8-bis(oxidanylidene)-3-thi ophen-3-yl-isoquinolin-7-yl] cyclopentanecarboxylate" }, { 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 "cyclopentanecarboxylic acid [2-(4-hydroxybutyl)-6,8-diketo-7-methyl-3-(3-thienyl)-7-isoquinolyl] 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/C24H27NO5S/c1-24(30-23(29)16-6-2-3-7-16)21(27)13- 18-12-20(17-8-11-31-15-17)25(9-4-5-10-26)14-19(18)22(24)28/h8,11-16,26H,2-7,9- 10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RZLGKXYUDXZXKY-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 "441.16099414" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H27NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.5" }, { 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(=O)C=C2C=C(N(C=C2C1=O)CCCCO)C3=CSC=C3)OC(=O)C4CCCC4" }, { 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(=O)C=C2C=C(N(C=C2C1=O)CCCCO)C3=CSC=C3)OC(=O)C4CCCC4" }, { 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 { 112, 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 "441.16099414" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }