PC-Compounds ::= { { id { id cid 16758046 }, 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 }, element { 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, 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, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 26, 26, 26, 28, 28, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 18, 19, 19, 21, 15, 44, 16, 45, 17, 46, 20, 47, 23, 52, 25, 53, 27, 54, 29, 30, 34, 55, 36, 56, 36, 16, 17, 37, 18, 38, 19, 39, 20, 40, 41, 42, 43, 23, 25, 23, 24, 29, 27, 30, 27, 28, 29, 31, 30, 32, 33, 35, 34, 48, 34, 36, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 16, bottom 17, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 15, bottom 18, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 5, top 15, bottom 19, below 39, parity any, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 20, below 40, parity any, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 2, below 41, parity counterclockwise, 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 }, conformers { { x { { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 8637, 10, -3 }, { 50971, 10, -4 }, { 51208, 10, -4 }, { 94871, 10, -4 }, { 60308, 10, -4 }, { 86508, 10, -4 }, { 104284, 10, -4 }, { 112829, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77551, 10, -4 }, { 77671, 10, -4 }, { 6891, 10, -3 }, { 5967, 10, -3 }, { 86269, 10, -4 }, { 5979, 10, -3 }, { 77628, 10, -4 }, { 8623, 10, -3 }, { 68948, 10, -4 }, { 95388, 10, -4 }, { 77508, 10, -4 }, { 95509, 10, -4 }, { 86508, 10, -4 }, { 10397, 10, -3 }, { 104207, 10, -4 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 72114, 10, -4 }, { 100788, 10, -4 }, { 109291, 10, -4 }, { 107153, 10, -4 }, { 86418, 10, -4 }, { 45626, 10, -4 }, { 45792, 10, -4 }, { 81139, 10, -4 }, { 109677, 10, -4 } }, y { { -20658, 10, -4 }, { -20658, 10, -4 }, { -50658, 10, -4 }, { -40658, 10, -4 }, { -40658, 10, -4 }, { -25658, 10, -4 }, { -10349, 10, -4 }, { -10349, 10, -4 }, { 10133, 10, -4 }, { 4933, 10, -4 }, { 25067, 10, -4 }, { 50658, 10, -4 }, { 50348, 10, -4 }, { 35282, 10, -4 }, { -40658, 10, -4 }, { -35658, 10, -4 }, { -35658, 10, -4 }, { -25658, 10, -4 }, { -25658, 10, -4 }, { -20658, 10, -4 }, { -10658, 10, -4 }, { 5, 10, -1 }, { -5416, 10, -4 }, { 10033, 10, -4 }, { -5416, 10, -4 }, { 19967, 10, -4 }, { 5, 10, -1 }, { 25, 10, -1 }, { 9967, 10, -4 }, { 20033, 10, -4 }, { 25, 10, -1 }, { 35416, 10, -4 }, { 35416, 10, -4 }, { 40658, 10, -4 }, { 19867, 10, -4 }, { 40349, 10, -4 }, { -43758, 10, -4 }, { -32558, 10, -4 }, { -32558, 10, -4 }, { -19458, 10, -4 }, { -19458, 10, -4 }, { -15909, 10, -4 }, { -15909, 10, -4 }, { -53758, 10, -4 }, { -46858, 10, -4 }, { -46858, 10, -4 }, { -22558, 10, -4 }, { 38474, 10, -4 }, { 14546, 10, -4 }, { 16685, 10, -4 }, { 25188, 10, -4 }, { -16548, 10, -4 }, { -7207, 10, -4 }, { 7116, 10, -4 }, { 53758, 10, -4 }, { 53407, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 17, 18, 19, 21, 21, 22, 22, 24, 25, 26, 26, 28, 31, 32, 33 }, aid2 { 3, 4, 5, 20, 2, 23, 25, 23, 24, 27, 27, 28, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 881, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E0783C000000000000000000000000000000000000003460 C1000000000000C14000001A00000800000C14B09803320E800006008802A0D208000208002420 000088010688C81D373686341AA27963A5E0150FB987CBEEFCEEE100030800184000C200061000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R)-3,4,5-tri hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[[(2R)-3,4,5-tr ihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-anthracenecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R)-3, 4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R)-3,4,5-tri hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-[(2R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ox y-1-methyl-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carb oxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,5,6,8-tetrahydroxy-9,10-diketo-1-methyl-7-[(2R)-3,4,5-tr ihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-anthracene-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H20O14/c1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-1 1(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22/h2,7,13 ,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34)/t7?,13?,17?,19?,22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FTZKEIWUUDUSNG-LEZIZJMNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 8, 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 "508.08530531" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H20O14" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)OC4C( C(C(C(O4)CO)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)O[C@@ H]4C(C(C(C(O4)CO)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 252, 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 "508.08530531" } }, count { heavy-atom 36, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }