PC-Compounds ::= { { id { id cid 3008868 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 41, 42, 42, 43, 44, 45, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 53, 54 }, aid2 { 19, 21, 20, 22, 23, 29, 24, 31, 25, 39, 28, 38, 26, 49, 30, 63, 32, 64, 34, 65, 35, 66, 36, 69, 41, 70, 43, 71, 44, 72, 47, 74, 52, 75, 53, 76, 22, 26, 21, 27, 30, 32, 24, 25, 34, 36, 35, 28, 55, 33, 31, 41, 33, 42, 37, 56, 40, 37, 40, 57, 43, 44, 45, 46, 58, 48, 47, 59, 45, 46, 60, 61, 48, 62, 50, 51, 53, 67, 52, 68, 54, 54, 73 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, double, double, single, single, double, single, double, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 142665, 10, -4 }, { 142665, 10, -4 }, { 55022, 10, -4 }, { 37624, 10, -4 }, { 72646, 10, -4 }, { 107364, 10, -4 }, { 160149, 10, -4 }, { 125181, 10, -4 }, { 160149, 10, -4 }, { 3725, 10, -3 }, { 177966, 10, -4 }, { 72646, 10, -4 }, { 55396, 10, -4 }, { 107287, 10, -4 }, { 90082, 10, -4 }, { 2, 10, 0 }, { 194788, 10, -4 }, { 177122, 10, -4 }, { 151325, 10, -4 }, { 134005, 10, -4 }, { 134005, 10, -4 }, { 151325, 10, -4 }, { 54944, 10, -4 }, { 46246, 10, -4 }, { 64005, 10, -4 }, { 160265, 10, -4 }, { 125066, 10, -4 }, { 116005, 10, -4 }, { 464, 10, -2 }, { 125066, 10, -4 }, { 37702, 10, -4 }, { 160265, 10, -4 }, { 116005, 10, -4 }, { 46005, 10, -4 }, { 169326, 10, -4 }, { 64005, 10, -4 }, { 169326, 10, -4 }, { 98684, 10, -4 }, { 81326, 10, -4 }, { 54944, 10, -4 }, { 46641, 10, -4 }, { 28641, 10, -4 }, { 98646, 10, -4 }, { 90044, 10, -4 }, { 89966, 10, -4 }, { 81364, 10, -4 }, { 28641, 10, -4 }, { 37702, 10, -4 }, { 168751, 10, -4 }, { 168635, 10, -4 }, { 177469, 10, -4 }, { 18607, 10, -3 }, { 177237, 10, -4 }, { 185955, 10, -4 }, { 125137, 10, -4 }, { 110647, 10, -4 }, { 174683, 10, -4 }, { 54873, 10, -4 }, { 23284, 10, -4 }, { 89943, 10, -4 }, { 76007, 10, -4 }, { 37773, 10, -4 }, { 119848, 10, -4 }, { 165482, 10, -4 }, { 37131, 10, -4 }, { 183348, 10, -4 }, { 163231, 10, -4 }, { 17754, 10, -3 }, { 72622, 10, -4 }, { 55516, 10, -4 }, { 107263, 10, -4 }, { 84725, 10, -4 }, { 191288, 10, -4 }, { 20024, 10, -4 }, { 200121, 10, -4 }, { 182455, 10, -4 } }, y { { -5099, 10, -4 }, { -25099, 10, -4 }, { 4631, 10, -4 }, { -5236, 10, -4 }, { -5474, 10, -4 }, { -25341, 10, -4 }, { 5247, 10, -4 }, { 5247, 10, -4 }, { -35445, 10, -4 }, { -25548, 10, -4 }, { -4858, 10, -4 }, { -25957, 10, -4 }, { 24943, 10, -4 }, { -5341, 10, -4 }, { -35407, 10, -4 }, { 25352, 10, -4 }, { 5647, 10, -4 }, { 35445, 10, -4 }, { -10099, 10, -4 }, { -20099, 10, -4 }, { -10099, 10, -4 }, { -20099, 10, -4 }, { -5369, 10, -4 }, { -10302, 10, -4 }, { -10508, 10, -4 }, { -4753, 10, -4 }, { -25446, 10, -4 }, { -20307, 10, -4 }, { 9697, 10, -4 }, { -4753, 10, -4 }, { 4764, 10, -4 }, { -25446, 10, -4 }, { -9891, 10, -4 }, { -20716, 10, -4 }, { -9891, 10, -4 }, { -20924, 10, -4 }, { -20307, 10, -4 }, { -20374, 10, -4 }, { -10441, 10, -4 }, { -26062, 10, -4 }, { 20111, 10, -4 }, { 9902, 10, -4 }, { -10374, 10, -4 }, { -25407, 10, -4 }, { -5408, 10, -4 }, { -20441, 10, -4 }, { 20319, 10, -4 }, { 25457, 10, -4 }, { 10347, 10, -4 }, { 20346, 10, -4 }, { 5447, 10, -4 }, { 10547, 10, -4 }, { 25446, 10, -4 }, { 20546, 10, -4 }, { -31645, 10, -4 }, { -677, 10, -3 }, { -23428, 10, -4 }, { -32262, 10, -4 }, { 6782, 10, -4 }, { 792, 10, -4 }, { -23562, 10, -4 }, { 31657, 10, -4 }, { 8409, 10, -4 }, { -38607, 10, -4 }, { -31747, 10, -4 }, { -7937, 10, -4 }, { 23384, 10, -4 }, { -752, 10, -4 }, { -32157, 10, -4 }, { 31142, 10, -4 }, { 859, 10, -4 }, { -38528, 10, -4 }, { 23708, 10, -4 }, { 31552, 10, -4 }, { 8809, 10, -4 }, { 38607, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 29, 30, 31, 32, 34, 35, 36, 38, 38, 39, 39, 41, 42, 43, 44, 47, 49, 49, 50, 51, 52, 53 }, aid2 { 22, 26, 21, 27, 30, 32, 24, 25, 34, 36, 35, 28, 33, 31, 41, 33, 42, 37, 40, 37, 40, 43, 44, 45, 46, 48, 47, 45, 46, 48, 50, 51, 53, 52, 54, 54 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 124, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 18 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07C3E000000000000000000000000000000000000003468 C1830000000000915400001A000008000008048090003006800006008000204200000208002020 000088000688880D272286311A827823A5C0150BB807C0600C0001000008000040000200001000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxy-dibenzo-p- dioxin-2-yl]oxy-3,5-dihydroxy-phenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-[[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxy-2-dibenzo -p-dioxinyl]oxy]-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-d ioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-d ioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-[6-[3,5-bis(oxidanyl)phenoxy]-4,7,9-tris(oxidanyl)dib enzo-p-dioxin-2-yl]oxy-3,5-bis(oxidanyl)phenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxy-dibenzo-p- dioxin-2-yl]oxy-3,5-dihydroxy-phenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10 -25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50- 32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DRZQFGYIIYNNEC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "742.08061385" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C36H22O18" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "742.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C =C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C =C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)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 "2021.10.14" }, value fval { 287, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "742.08061385" } }, count { heavy-atom 54, 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 } } }