PC-Compounds ::= { { id { id cid 137388 }, 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, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 53, 54 }, aid2 { 21, 27, 22, 28, 23, 29, 24, 30, 25, 59, 26, 60, 31, 61, 32, 62, 35, 43, 36, 44, 37, 63, 38, 64, 39, 65, 40, 66, 49, 73, 50, 74, 51, 75, 52, 76, 20, 21, 25, 22, 26, 23, 24, 31, 32, 33, 34, 29, 37, 30, 38, 35, 36, 33, 34, 55, 56, 39, 40, 41, 42, 41, 42, 57, 58, 45, 47, 46, 48, 51, 67, 52, 68, 49, 69, 50, 70, 53, 54, 53, 54, 71, 72 }, 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, single, double, single, double, single, single, single, double, double, double, double, double, single, double, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, 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 { { 77456, 10, -4 }, { 11254, 10, -3 }, { 77456, 10, -4 }, { 11254, 10, -3 }, { 112757, 10, -4 }, { 77238, 10, -4 }, { 9494, 10, -3 }, { 95056, 10, -4 }, { 59972, 10, -4 }, { 130024, 10, -4 }, { 59972, 10, -4 }, { 130024, 10, -4 }, { 42155, 10, -4 }, { 147841, 10, -4 }, { 25333, 10, -4 }, { 164662, 10, -4 }, { 42999, 10, -4 }, { 146996, 10, -4 }, { 95056, 10, -4 }, { 9494, 10, -3 }, { 86116, 10, -4 }, { 103879, 10, -4 }, { 86116, 10, -4 }, { 103879, 10, -4 }, { 104116, 10, -4 }, { 85879, 10, -4 }, { 68796, 10, -4 }, { 1212, 10, -2 }, { 68796, 10, -4 }, { 1212, 10, -2 }, { 95056, 10, -4 }, { 9494, 10, -3 }, { 104116, 10, -4 }, { 85879, 10, -4 }, { 59856, 10, -4 }, { 130139, 10, -4 }, { 59856, 10, -4 }, { 130139, 10, -4 }, { 50796, 10, -4 }, { 1392, 10, -2 }, { 50796, 10, -4 }, { 1392, 10, -2 }, { 5137, 10, -3 }, { 138626, 10, -4 }, { 51486, 10, -4 }, { 13851, 10, -3 }, { 42652, 10, -4 }, { 147343, 10, -4 }, { 34051, 10, -4 }, { 155945, 10, -4 }, { 42884, 10, -4 }, { 147112, 10, -4 }, { 34166, 10, -4 }, { 155829, 10, -4 }, { 109474, 10, -4 }, { 80522, 10, -4 }, { 45438, 10, -4 }, { 144557, 10, -4 }, { 118138, 10, -4 }, { 71857, 10, -4 }, { 100273, 10, -4 }, { 89722, 10, -4 }, { 54639, 10, -4 }, { 135357, 10, -4 }, { 36773, 10, -4 }, { 153222, 10, -4 }, { 5689, 10, -3 }, { 133105, 10, -4 }, { 42581, 10, -4 }, { 147415, 10, -4 }, { 28833, 10, -4 }, { 161162, 10, -4 }, { 2, 10, 0 }, { 169995, 10, -4 }, { 37666, 10, -4 }, { 152329, 10, -4 } }, y { { -5346, 10, -4 }, { 5346, 10, -4 }, { -25346, 10, -4 }, { 25346, 10, -4 }, { -5105, 10, -4 }, { 5105, 10, -4 }, { -35692, 10, -4 }, { 35692, 10, -4 }, { -35692, 10, -4 }, { 35692, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { -25588, 10, -4 }, { 25588, 10, -4 }, { -36093, 10, -4 }, { 36093, 10, -4 }, { -6589, 10, -3 }, { 6589, 10, -3 }, { -5, 10, -1 }, { 5, 10, -1 }, { -10346, 10, -4 }, { 10346, 10, -4 }, { -20346, 10, -4 }, { 20346, 10, -4 }, { -10138, 10, -4 }, { 10138, 10, -4 }, { -10346, 10, -4 }, { 10346, 10, -4 }, { -20346, 10, -4 }, { 20346, 10, -4 }, { -25693, 10, -4 }, { 25693, 10, -4 }, { -20554, 10, -4 }, { 20554, 10, -4 }, { -25693, 10, -4 }, { 25693, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -20554, 10, -4 }, { 20554, 10, -4 }, { -10138, 10, -4 }, { 10138, 10, -4 }, { -40792, 10, -4 }, { 40792, 10, -4 }, { -50791, 10, -4 }, { 50791, 10, -4 }, { -35892, 10, -4 }, { 35892, 10, -4 }, { -40992, 10, -4 }, { 40992, 10, -4 }, { -55891, 10, -4 }, { 55891, 10, -4 }, { -50992, 10, -4 }, { 50992, 10, -4 }, { -23675, 10, -4 }, { 23675, 10, -4 }, { -7017, 10, -4 }, { 7017, 10, -4 }, { -8184, 10, -4 }, { 8184, 10, -4 }, { -38854, 10, -4 }, { 38854, 10, -4 }, { 8162, 10, -4 }, { -8162, 10, -4 }, { -22508, 10, -4 }, { 22508, 10, -4 }, { -53829, 10, -4 }, { 53829, 10, -4 }, { -29693, 10, -4 }, { 29693, 10, -4 }, { -54154, 10, -4 }, { 54154, 10, -4 }, { -39255, 10, -4 }, { 39255, 10, -4 }, { -69052, 10, -4 }, { 69052, 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, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 35, 36, 37, 38, 39, 40, 43, 43, 44, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, aid2 { 21, 25, 22, 26, 23, 24, 31, 32, 33, 34, 29, 37, 30, 38, 35, 36, 33, 34, 39, 40, 41, 42, 41, 42, 45, 47, 46, 48, 51, 52, 49, 50, 53, 54, 53, 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 { 117, 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 12 }, { 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 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 "2021.10.14" }, value binary '00000371E07C3E000000000000000000000000000000000000003468 C1830000000000915400001A00000800000C048098003006800006008002204200000208002020 000088000688880D272286311A827823A5C0150BB807C0E0FC0EA1000108000840004200021000 108000000000000000'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-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7 ,9-tetrahydroxy-dibenzo-p-dioxin-1-yl]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-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7 ,9-tetrahydroxy-1-dibenzo-p-dioxinyl]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-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7 ,9-tetrahydroxydibenzo-p-dioxin-1-yl]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-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7 ,9-tetrahydroxydibenzo-p-dioxin-1-yl]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-[3,5-bis(oxidanyl)phenoxy]-9-[6-[3,5-bis(oxidanyl)phenox y]-2,4,7,9-tetrakis(oxidanyl)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-te trol" }, { 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-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7 ,9-tetrahydroxy-dibenzo-p-dioxin-1-yl]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/c37-11-1-12(38)4-15(3-11)49-29-21(45)9- 23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52 -32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HBJNTPFHQKXWOY-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 { 46, 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)C5=C6C(=C( C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)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)C5=C6C(=C( C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)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 { 298, 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 } } }