PC-Compounds ::= { { id { id cid 70673576 }, 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 }, element { 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, h, h, h, h, h, h, 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, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35 }, aid2 { 13, 15, 11, 44, 12, 45, 15, 17, 14, 46, 16, 47, 22, 52, 29, 62, 30, 63, 36, 64, 12, 13, 37, 14, 38, 16, 39, 15, 40, 41, 42, 43, 18, 19, 20, 48, 21, 49, 22, 50, 22, 51, 25, 27, 28, 26, 31, 32, 26, 53, 54, 30, 55, 29, 56, 33, 33, 34, 57, 35, 58, 59, 36, 60, 36, 61 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 15, bottom 12, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 14, below 41, parity clockwise, type tetrahedral }, planar { left 25, ltop 23, lbottom 53, right 26, rtop 54, rbottom 24, parity opposite, type planar } }, 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 }, conformers { { x { { 83437, 10, -4 }, { 66116, 10, -4 }, { 83437, 10, -4 }, { 100757, 10, -4 }, { 100757, 10, -4 }, { 66116, 10, -4 }, { 100757, 10, -4 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 74776, 10, -4 }, { 83437, 10, -4 }, { 74776, 10, -4 }, { 92097, 10, -4 }, { 92097, 10, -4 }, { 66116, 10, -4 }, { 100757, 10, -4 }, { 109417, 10, -4 }, { 92097, 10, -4 }, { 109417, 10, -4 }, { 92097, 10, -4 }, { 100757, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 74776, 10, -4 }, { 78067, 10, -4 }, { 74776, 10, -4 }, { 92097, 10, -4 }, { 92097, 10, -4 }, { 6001, 10, -3 }, { 63996, 10, -4 }, { 60747, 10, -4 }, { 78067, 10, -4 }, { 106127, 10, -4 }, { 60747, 10, -4 }, { 114787, 10, -4 }, { 86728, 10, -4 }, { 114787, 10, -4 }, { 86728, 10, -4 }, { 106127, 10, -4 }, { 11951, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 1732, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 3135, 10, -3 } }, y { { 3715, 10, -3 }, { 1715, 10, -3 }, { 715, 10, -3 }, { 3715, 10, -3 }, { 1715, 10, -3 }, { 4715, 10, -3 }, { 7715, 10, -3 }, { 62, 10, -2 }, { 62, 10, -2 }, { 812, 10, -2 }, { 2215, 10, -3 }, { 1715, 10, -3 }, { 3215, 10, -3 }, { 2215, 10, -3 }, { 3215, 10, -3 }, { 3715, 10, -3 }, { 4715, 10, -3 }, { 5215, 10, -3 }, { 5215, 10, -3 }, { 6215, 10, -3 }, { 6215, 10, -3 }, { 6715, 10, -3 }, { 262, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 1595, 10, -3 }, { 1405, 10, -3 }, { 3835, 10, -3 }, { 1595, 10, -3 }, { 3835, 10, -3 }, { 38227, 10, -4 }, { 31324, 10, -4 }, { 2025, 10, -3 }, { 405, 10, -3 }, { 2025, 10, -3 }, { 5025, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { 6525, 10, -3 }, { 6525, 10, -3 }, { 8025, 10, -3 }, { 393, 10, -2 }, { 381, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 0, 10, 0 }, { 693, 10, -2 }, { 693, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 843, 10, -2 } }, style { annotation { wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 13, 14, 15, 17, 17, 18, 19, 20, 21, 23, 23, 24, 24, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 2, 3, 16, 5, 4, 18, 19, 20, 21, 22, 22, 27, 28, 31, 32, 30, 29, 33, 33, 34, 35, 36, 36 } } } } } }, 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 { 525, 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 10 }, { 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 8 }, { 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 '00000371E0783C000000000000000000000000000000000000003460 C1000000000000015000001A00000800000C14B09803300E800006008002204200000208002020 000888000608881D372286311AA27820A5C0150FB807C0E01C0E21000108000000004200021000 000000000000000000'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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tet rahydropyran-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" }, { 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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxa ne-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "(2R,3S,4S,5R,6S)-2-(hyd roxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;5-[(E)-2-(4-hydroxyph enyl)ethenyl]benzene-1,3-diol" }, { 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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxa ne-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)ox ane-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "(2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydr opyran-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12O3.C12H16O7/c15-12-5-3-10(4-6-12)1-2-11-7-1 3(16)9-14(17)8-11;13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-9,15- 17H;1-4,8-17H,5H2/b2-1+;/t;8-,9-,10+,11-,12-/m.1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZOBQSVLKQPPFIC-HPJFCKGWSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.16824709" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1O)OC2C(C(C( C(O2)CO)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1O)O[C@H]2 [C@@H]([C@H]([C@@H]([C@H](O2)CO)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 "2021.05.07" }, value fval { 18, 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 "500.16824709" } }, count { heavy-atom 36, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }