PC-Compounds ::= { { id { id cid 231714 }, 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 }, element { o, o, o, o, o, o, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30, 30, 30, 31, 32, 32, 32 }, aid2 { 8, 24, 20, 29, 24, 27, 31, 29, 31, 8, 9, 10, 13, 11, 12, 11, 14, 12, 16, 15, 17, 18, 19, 21, 33, 20, 34, 22, 35, 23, 36, 25, 37, 26, 38, 21, 39, 23, 40, 41, 28, 27, 42, 27, 43, 44, 45, 46, 30, 47, 48, 49, 32, 50, 51, 52 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 11, below 12, 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 }, conformers { { x { { 3673, 10, -3 }, { 66004, 10, -4 }, { 2, 10, 0 }, { 79157, 10, -4 }, { 82752, 10, -4 }, { 66909, 10, -4 }, { 50872, 10, -4 }, { 43801, 10, -4 }, { 57944, 10, -4 }, { 43772, 10, -4 }, { 50872, 10, -4 }, { 36642, 10, -4 }, { 57944, 10, -4 }, { 68045, 10, -4 }, { 53413, 10, -4 }, { 41211, 10, -4 }, { 26457, 10, -4 }, { 67603, 10, -4 }, { 55355, 10, -4 }, { 63453, 10, -4 }, { 70819, 10, -4 }, { 31087, 10, -4 }, { 23661, 10, -4 }, { 27071, 10, -4 }, { 74674, 10, -4 }, { 62426, 10, -4 }, { 72086, 10, -4 }, { 24483, 10, -4 }, { 75653, 10, -4 }, { 78204, 10, -4 }, { 76568, 10, -4 }, { 8364, 10, -3 }, { 72378, 10, -4 }, { 48978, 10, -4 }, { 45645, 10, -4 }, { 22124, 10, -4 }, { 69208, 10, -4 }, { 49367, 10, -4 }, { 76814, 10, -4 }, { 29505, 10, -4 }, { 17666, 10, -4 }, { 80663, 10, -4 }, { 60822, 10, -4 }, { 30472, 10, -4 }, { 22878, 10, -4 }, { 18494, 10, -4 }, { 84199, 10, -4 }, { 79786, 10, -4 }, { 7221, 10, -3 }, { 79256, 10, -4 }, { 88024, 10, -4 }, { 88024, 10, -4 } }, y { { 12159, 10, -4 }, { 34703, 10, -4 }, { 7676, 10, -4 }, { -30268, 10, -4 }, { 30285, 10, -4 }, { -42515, 10, -4 }, { -1983, 10, -4 }, { 5088, 10, -4 }, { 5088, 10, -4 }, { -9142, 10, -4 }, { 12159, 10, -4 }, { -2012, 10, -4 }, { -9054, 10, -4 }, { 7628, 10, -4 }, { 22261, 10, -4 }, { -19328, 10, -4 }, { -4574, 10, -4 }, { -6466, 10, -4 }, { -18714, 10, -4 }, { 25034, 10, -4 }, { 17669, 10, -4 }, { -22124, 10, -4 }, { -14697, 10, -4 }, { 14748, 10, -4 }, { -13537, 10, -4 }, { -25785, 10, -4 }, { -23196, 10, -4 }, { 24406, 10, -4 }, { 37329, 10, -4 }, { 46998, 10, -4 }, { -39927, 10, -4 }, { -46998, 10, -4 }, { 3194, 10, -4 }, { 26594, 10, -4 }, { -23661, 10, -4 }, { -14, 10, -3 }, { -477, 10, -4 }, { -20318, 10, -4 }, { 1925, 10, -3 }, { -28119, 10, -4 }, { -16279, 10, -4 }, { -11932, 10, -4 }, { -31773, 10, -4 }, { 26011, 10, -4 }, { 30395, 10, -4 }, { 22802, 10, -4 }, { 45416, 10, -4 }, { 52993, 10, -4 }, { 48579, 10, -4 }, { -51382, 10, -4 }, { -51382, 10, -4 }, { -42614, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 22, 25, 26 }, aid2 { 13, 1, 11, 14, 12, 16, 15, 17, 18, 19, 21, 20, 22, 23, 25, 26, 21, 23, 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 { 785, 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 0 }, { 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 7 }, { 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 '00000371E078380000000000000000000000000060C0000000003060 C1800000183000015000001A00000000000E44809800320E80000400880220D208000208002020 000888000608880C262284311A823A20A4C01108A807C0C0F00FA000010000100000C000060000 300000000000000000'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 "[4-(5,8-diacetoxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca- 2(7),3,5,9,11,13-hexaenyl)phenyl] acetate" }, { 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 "acetic acid [4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9,11,13- hexaenyl)phenyl] 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 "[4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9,11,13-hexaenyl)phenyl] acetate" }, { 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 "[4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradec a-2(7),3,5,9,11,13-hexaenyl)phenyl] acetate" }, { 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 "[4-(5,8-diacetyloxy-1-tetracyclo[6.6.0.02,7.09,14]tetradec a-2(7),3,5,9,11,13-hexaenyl)phenyl] ethanoate" }, { 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 "acetic acid [4-(5,8-diacetoxy-1-tetracyclo[6.6.0.02,7.09,14]tetradeca-2(7),3,5,9,11,13-he xaenyl)phenyl] 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/C26H20O6/c1-15(27)30-19-10-8-18(9-11-19)25-21-6-4 -5-7-23(21)26(25,32-17(3)29)24-14-20(31-16(2)28)12-13-22(24)25/h4-14H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VYVDPFREHHCGMM-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 { 27, 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 "428.12598835" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H20O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OC1=CC=C(C=C1)C23C4=C(C2(C5=CC=CC=C35)OC(=O)C)C=C(C= C4)OC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OC1=CC=C(C=C1)C23C4=C(C2(C5=CC=CC=C35)OC(=O)C)C=C(C= C4)OC(=O)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 { 789, 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 "428.12598835" } }, count { heavy-atom 32, 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 } } }