PC-Compounds ::= { { id { id cid 390049 }, 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 }, 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, 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, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 13, 14, 23, 16, 23, 20, 29, 21, 30, 22, 31, 8, 9, 11, 32, 10, 12, 17, 18, 15, 13, 33, 14, 34, 19, 16, 16, 35, 21, 36, 20, 37, 24, 25, 22, 22, 38, 39, 26, 40, 27, 41, 28, 42, 28, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, 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, 51, 52, 53 }, conformers { { x { { 55022, 10, -4 }, { 90744, 10, -4 }, { 90744, 10, -4 }, { 72688, 10, -4 }, { 3805, 10, -3 }, { 55484, 10, -4 }, { 55022, 10, -4 }, { 63961, 10, -4 }, { 55138, 10, -4 }, { 63961, 10, -4 }, { 45961, 10, -4 }, { 72622, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 46536, 10, -4 }, { 63855, 10, -4 }, { 3732, 10, -3 }, { 63971, 10, -4 }, { 46651, 10, -4 }, { 55369, 10, -4 }, { 9658, 10, -3 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 72804, 10, -4 }, { 29332, 10, -4 }, { 46883, 10, -4 }, { 49683, 10, -4 }, { 40604, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 41131, 10, -4 }, { 69188, 10, -4 }, { 101189, 10, -4 }, { 101189, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 }, { 79003, 10, -4 }, { 72876, 10, -4 }, { 66604, 10, -4 }, { 26294, 10, -4 }, { 23927, 10, -4 }, { 3237, 10, -3 }, { 50044, 10, -4 }, { 4155, 10, -3 }, { 43721, 10, -4 } }, y { { -25431, 10, -4 }, { -7037, 10, -4 }, { -23132, 10, -4 }, { 2506, 10, -3 }, { 2546, 10, -3 }, { 35259, 10, -4 }, { -4738, 10, -4 }, { -10084, 10, -4 }, { 5261, 10, -4 }, { -20084, 10, -4 }, { -9876, 10, -4 }, { -5084, 10, -4 }, { -20293, 10, -4 }, { -10084, 10, -4 }, { -25084, 10, -4 }, { -20084, 10, -4 }, { 10361, 10, -4 }, { 10161, 10, -4 }, { -25326, 10, -4 }, { 2016, 10, -3 }, { 20361, 10, -4 }, { 2526, 10, -3 }, { -15084, 10, -4 }, { -35326, 10, -4 }, { -20359, 10, -4 }, { -40359, 10, -4 }, { -25393, 10, -4 }, { -35393, 10, -4 }, { 35059, 10, -4 }, { 20561, 10, -4 }, { 40359, 10, -4 }, { -1586, 10, -4 }, { -6756, 10, -4 }, { 1116, 10, -4 }, { -31284, 10, -4 }, { 7324, 10, -4 }, { 6999, 10, -4 }, { -19232, 10, -4 }, { -10937, 10, -4 }, { -38405, 10, -4 }, { -1416, 10, -3 }, { -46559, 10, -4 }, { -22314, 10, -4 }, { -38513, 10, -4 }, { 34988, 10, -4 }, { 41259, 10, -4 }, { 35131, 10, -4 }, { 25966, 10, -4 }, { 17523, 10, -4 }, { 15156, 10, -4 }, { 45692, 10, -4 }, { 43521, 10, -4 }, { 35026, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 9, 10, 12, 14, 15, 17, 18, 19, 19, 20, 21, 24, 25, 26, 27 }, aid2 { 9, 10, 12, 17, 18, 15, 14, 16, 16, 21, 20, 24, 25, 22, 22, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 618, 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 5 }, { 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 '00000371E07838000000000000000000000000000001200000003060 C1000000000048815000001A00000000000D04809803320E800004008002204200000208002020 000888000688881D272284311AA23822A5C0150EA807C0E0FC0EA1000108000840004200021000 108000000000000000'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 "6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g] chromene" }, { 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 "6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g] [1]benzopyran" }, { 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 "6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo [4,5-g]chromene" }, { 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 "6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g] chromene" }, { 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 "6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g] chromene" }, { 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 "6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g] chromene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H22O6/c1-26-23-9-16(10-24(27-2)25(23)28-3)17-1 1-19(15-7-5-4-6-8-15)31-20-13-22-21(12-18(17)20)29-14-30-22/h4-13,17H,14H2,1-3 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KFDCXQCCGHOTLJ-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 { 51, 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 "418.14163842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H22O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C2C=C(OC3=CC4=C(C=C23)OCO4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C2C=C(OC3=CC4=C(C=C23)OCO4)C5=CC=CC=C5" }, { 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 { 554, 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 "418.14163842" } }, 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 } } }