PC-Compound ::= { id { id cid 24759 }, 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, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 48, 48, 49, 51, 52, 52, 52, 53, 53, 53 }, aid2 { 28, 30, 28, 31, 26, 39, 34, 35, 35, 36, 40, 42, 29, 77, 39, 46, 32, 79, 33, 82, 38, 83, 41, 84, 42, 85, 43, 86, 44, 87, 45, 88, 47, 92, 48, 93, 47, 49, 50, 97, 50, 51, 27, 49, 69, 37, 51, 78, 27, 29, 54, 28, 55, 56, 31, 57, 32, 36, 58, 43, 59, 33, 60, 35, 61, 37, 38, 62, 63, 47, 64, 42, 65, 40, 66, 41, 67, 48, 68, 44, 70, 71, 72, 73, 45, 74, 46, 75, 50, 76, 80, 81, 52, 53, 89, 90, 91, 94, 95, 96 }, 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, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 26, above 3, top 27, bottom 29, below 54, parity any, type tetrahedral }, tetrahedral { center 27, above 24, top 28, bottom 26, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 1, top 27, bottom 2, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 7, top 26, bottom 31, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 1, top 32, bottom 36, below 58, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 2, top 29, bottom 43, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 9, top 30, bottom 33, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 10, top 35, bottom 32, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 37, bottom 38, below 62, parity any, type tetrahedral }, tetrahedral { center 35, above 4, top 33, bottom 5, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 5, top 30, bottom 47, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 25, top 42, bottom 34, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 11, top 34, bottom 40, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 3, top 41, bottom 8, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 6, top 38, bottom 48, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 12, top 39, bottom 44, below 70, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 6, top 13, bottom 37, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 44, above 15, top 45, bottom 41, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 16, top 44, bottom 46, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 46, above 8, top 45, bottom 50, below 76, 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, 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, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97 }, conformers { { x { { 94651, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 155273, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 4269, 10, -3 }, { 163933, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 120632, 10, -4 }, { 155273, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 163933, 10, -4 }, { 77331, 10, -4 }, { 146613, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 137953, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 5135, 10, -3 }, { 146613, 10, -4 }, { 4269, 10, -3 }, { 155273, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 146613, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 155273, 10, -4 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 61309, 10, -4 }, { 827, 10, -2 }, { 85991, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 827, 10, -2 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 137953, 10, -4 }, { 120632, 10, -4 }, { 117341, 10, -4 }, { 141244, 10, -4 }, { 137953, 10, -4 }, { 5135, 10, -3 }, { 151982, 10, -4 }, { 71962, 10, -4 }, { 48059, 10, -4 }, { 155273, 10, -4 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 48059, 10, -4 }, { 6001, 10, -3 }, { 141244, 10, -4 }, { 94651, 10, -4 }, { 144492, 10, -4 }, { 140507, 10, -4 }, { 117341, 10, -4 }, { 129292, 10, -4 }, { 3732, 10, -3 }, { 169303, 10, -4 }, { 85991, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92191, 10, -4 }, { 85991, 10, -4 }, { 79791, 10, -4 }, { 120632, 10, -4 }, { 155273, 10, -4 }, { 149073, 10, -4 }, { 155273, 10, -4 }, { 161473, 10, -4 }, { 5135, 10, -3 } }, y { { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { 75, 10, -3 }, { 131, 10, -2 }, { 112, 10, -2 }, { -19, 10, -2 }, { 19, 10, -2 }, { -131, 10, -2 }, { -19, 10, -2 }, { -131, 10, -2 }, { -135, 10, -2 }, { -112, 10, -2 }, { 131, 10, -2 }, { -131, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 131, 10, -2 }, { 231, 10, -2 }, { 131, 10, -2 }, { -112, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 112, 10, -2 }, { -112, 10, -2 }, { -131, 10, -2 }, { -162, 10, -2 }, { -231, 10, -2 }, { -162, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -231, 10, -2 }, { 162, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { 69, 10, -2 }, { -69, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { 312, 10, -2 }, { 312, 10, -2 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { -312, 10, -2 } }, style { annotation { wavy, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wavy, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down }, aid1 { 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 44, 45, 46 }, aid2 { 54, 24, 1, 7, 1, 43, 9, 10, 62, 4, 47, 25, 11, 3, 48, 12, 13, 15, 16, 50 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 13, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 23 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 14 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07B3E00000000000000000000000000000000000000244891 200000000000000000001E0010080000083CF18007020802C00600080001901802000000000000 000081480000131016008004274000073600970001FA7C0F400000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5 R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropy ran-4-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hyd roxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxy lic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6R)-6-[[(2S,3R,5S,6R)-3-acetamido-2-[[(2S,3S,4R ,5R,6R)-6-[[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl ]oxy]-2-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-oxan yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5 R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]ox y-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]ox y-3,4,5-trihydroxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5 R,6R)-6-[(2R,3S,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-y l]oxy-2-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-ox an-4-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5 R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4- yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-methylol-t etrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46 )49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48- 26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2 ,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-, 16-,17-,18?,19?,20+,21+,22+,25-,26+,27-,28-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KIUKXJAPPMFGSW-MNSSHETKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -74, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 776233486, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C28H44N2O23" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 77664856, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3) CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](C1O[C@H]2[C@@H]([C@H]([C@@ H]([C@H](O2)C(=O)O)O[C@H]3[C@@H](C([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C @@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O)O)CO)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 4, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 776233486, 10, -6 } } }, count { heavy-atom 53, atom-chiral 20, atom-chiral-def 18, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }