PC-Compounds ::= { { id { id cid 71571511 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23 }, aid2 { 11, 15, 12, 14, 10, 16, 16, 20, 13, 39, 18, 23, 17, 42, 19, 43, 22, 47, 11, 12, 24, 13, 25, 15, 26, 14, 27, 21, 28, 29, 30, 17, 31, 18, 32, 19, 33, 20, 34, 22, 35, 36, 37, 38, 40, 41, 44, 45, 46 }, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 13, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 11, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 21, below 28, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 4, bottom 17, below 31, parity any, type tetrahedral }, tetrahedral { center 17, above 7, top 16, bottom 18, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 19, bottom 17, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 8, top 20, bottom 18, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 19, bottom 22, below 35, parity clockwise, 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 }, conformers { { x { { 64704, 10, -4 }, { 86369, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 93873, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 74276, 10, -4 }, { 67204, 10, -4 }, { 89178, 10, -4 }, { 93562, 10, -4 }, { 57633, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 10341, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 62482, 10, -4 }, { 80286, 10, -4 }, { 70817, 10, -4 }, { 95377, 10, -4 }, { 95375, 10, -4 }, { 53378, 10, -4 }, { 53002, 10, -4 }, { 6001, 10, -3 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 102333, 10, -4 }, { 109516, 10, -4 }, { 104487, 10, -4 }, { 100069, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 3959, 10, -3 }, { 3732, 10, -3 }, { 4579, 10, -3 }, { 2, 10, 0 } }, y { { 37832, 10, -4 }, { 11888, 10, -4 }, { -2833, 10, -4 }, { -2833, 10, -4 }, { 36652, 10, -4 }, { -32832, 10, -4 }, { -22832, 10, -4 }, { -22832, 10, -4 }, { -7833, 10, -4 }, { 7167, 10, -4 }, { 26431, 10, -4 }, { 1936, 10, -3 }, { 27823, 10, -4 }, { 18835, 10, -4 }, { 30761, 10, -4 }, { -7833, 10, -4 }, { -17832, 10, -4 }, { -22832, 10, -4 }, { -17832, 10, -4 }, { -7833, 10, -4 }, { 17099, 10, -4 }, { -2833, 10, -4 }, { -37832, 10, -4 }, { 6797, 10, -4 }, { 32442, 10, -4 }, { 24399, 10, -4 }, { 27715, 10, -4 }, { 12906, 10, -4 }, { 35271, 10, -4 }, { 26639, 10, -4 }, { -1633, 10, -4 }, { -14732, 10, -4 }, { -25932, 10, -4 }, { -14732, 10, -4 }, { -1633, 10, -4 }, { 10993, 10, -4 }, { 16022, 10, -4 }, { 23204, 10, -4 }, { 36869, 10, -4 }, { 1917, 10, -4 }, { 1917, 10, -4 }, { -29032, 10, -4 }, { -19732, 10, -4 }, { -32463, 10, -4 }, { -40932, 10, -4 }, { -43202, 10, -4 }, { -4733, 10, -4 } }, style { annotation { wavy, wedge-down, wavy, wedge-down, wavy, wavy, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 10, 11, 12, 13, 14, 16, 17, 18, 19, 20 }, aid2 { 3, 25, 15, 5, 21, 3, 7, 6, 8, 22 } } } } } }, 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 { 408, 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 "2021.10.14" }, value ival 9 }, { 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 4 }, { 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 4 }, { 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 '00000371E0703C000000000000000000000000000001200000002448 00000480000000000000001A00000800000814B080030208000006000000000000000000000000 00000000000000111002000000224000050000070001C0E02C0000000000000000000000000000 000000000000000000'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 "(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-me thyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxy-tetrahydropyran-3,5-diol" }, { 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 "(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-me thyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol" }, { 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 "(2R,3S,4S,5R)-2-(hydroxymethyl )-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8- yl]oxy]-4-methoxyoxane-3,5-diol" }, { 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 "(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-me thyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol" }, { 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 "(2R,3S,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-[[(4R,5S)-3-me thyl-4-oxidanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxane-3,5-diol" }, { 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 "(3R,4S,5S,6R)-2-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicy clo[3.2.1]octan-8-yl]oxy]-4-methoxy-6-methylol-tetrahydropyran-3,5-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10( 18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13 +,14?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GYYDPBCUIJTIBM-DYOGSRDZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -22, 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 "336.14203234" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H24O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "336.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C2C(C(O1)CO2)OC3C(C(C(C(O3)CO)O)OC)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 "CC1[C@H]([C@H]2C(C(O1)CO2)OC3[C@@H]([C@H]([C@H]([C@H](O3)C O)O)OC)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 { 127, 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 "336.14203234" } }, count { heavy-atom 23, atom-chiral 10, atom-chiral-def 6, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }