PC-Compounds ::= { { id { id cid 71298181 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, 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, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 21, 22, 18, 24, 21, 23, 24, 31, 19, 56, 30, 33, 25, 61, 26, 62, 27, 63, 28, 64, 29, 65, 30, 66, 32, 67, 34, 71, 35, 72, 36, 20, 36, 55, 19, 22, 38, 20, 39, 21, 40, 41, 32, 42, 25, 30, 43, 26, 44, 28, 45, 27, 46, 29, 47, 33, 48, 31, 49, 50, 34, 51, 52, 53, 35, 54, 57, 58, 59, 60, 37, 68, 69, 70 }, 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, 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 } }, stereo { tetrahedral { center 18, above 2, top 19, bottom 22, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 18, bottom 20, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 17, top 21, bottom 19, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 3, bottom 20, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 18, bottom 32, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 25, bottom 30, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 26, bottom 4, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 28, bottom 23, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 24, bottom 27, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 29, bottom 26, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 10, top 25, bottom 33, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 11, top 31, bottom 27, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 6, top 12, bottom 23, below 50, parity any, type tetrahedral }, tetrahedral { center 31, above 4, top 29, bottom 34, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 6, top 28, bottom 35, below 54, 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 }, conformers { { x { { 68671, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 25369, 10, -4 }, { 129292, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 5135, 10, -3 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 }, { 5135, 10, -3 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 117341, 10, -4 }, { 126002, 10, -4 }, { 3403, 10, -3 }, { 126002, 10, -4 }, { 5135, 10, -3 }, { 106603, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 3403, 10, -3 }, { 827, 10, -2 }, { 94651, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 134662, 10, -4 }, { 2, 10, 0 }, { 129292, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 74871, 10, -4 }, { 103312, 10, -4 }, { 2, 10, 0 } }, y { { 69, 10, -2 }, { 119, 10, -2 }, { -81, 10, -2 }, { -31, 10, -2 }, { -81, 10, -2 }, { 119, 10, -2 }, { -181, 10, -2 }, { 219, 10, -2 }, { 119, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 119, 10, -2 }, { 269, 10, -2 }, { -231, 10, -2 }, { 219, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { 69, 10, -2 }, { -31, 10, -2 }, { -81, 10, -2 }, { -31, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 119, 10, -2 }, { 69, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { -181, 10, -2 }, { 119, 10, -2 }, { -231, 10, -2 }, { -331, 10, -2 }, { 131, 10, -2 }, { -93, 10, -2 }, { -112, 10, -2 }, { -93, 10, -2 }, { 15, 10, -1 }, { -93, 10, -2 }, { 38, 10, -2 }, { -112, 10, -2 }, { 15, 10, -1 }, { 38, 10, -2 }, { -93, 10, -2 }, { -0, 10, 0 }, { 131, 10, -2 }, { -112, 10, -2 }, { 27726, 10, -4 }, { 20823, 10, -4 }, { 131, 10, -2 }, { -212, 10, -2 }, { -143, 10, -2 }, { -23926, 10, -4 }, { -17023, 10, -4 }, { 12977, 10, -4 }, { 6074, 10, -4 }, { -212, 10, -2 }, { 25, 10, -1 }, { 88, 10, -2 }, { -5, 10, -1 }, { -143, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { -331, 10, -2 }, { -393, 10, -2 }, { -331, 10, -2 }, { -293, 10, -2 }, { 25, 10, -1 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wavy, wedge-up, wedge-up }, aid1 { 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 33 }, aid2 { 2, 5, 17, 3, 32, 3, 2, 7, 8, 9, 10, 11, 12, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 747, 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 16 }, { 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 11 }, { 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 8 }, { 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 '00000371F07A3E000000000000000000000000000000000000002448 90000000000000000000001E0010080000083CF18007020802C006000800011010000000000000 00000080080000131002008000274000071600970001F0700F0000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R, 4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[(3S,4S ,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydrop yran-3-yl]acetamide" }, { 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 "N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[[(2S,3R ,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-[[(3S,4S,5S,6R)- 2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-3-oxanyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6< I>R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3- yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R, 4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4S,5S,6R)-2,4 ,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)- 6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(3S,4S,5S,6R)-6-(hydrox ymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-4-oxidanyl-oxan-3-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-methylol-5-[(2S,3R,4S,5R,6 R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-[(3S,4S,5S,6R)-2,4,5 -trihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-15(31)13(2 9)10(26)7(3-23)34-20)8(4-24)35-19(9)37-17-14(30)11(27)6(2-22)33-18(17)32/h6-20 ,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17+ ,18?,19+,20+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "REVOVWCTUZRTEK-RRKRXOHKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -63, 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 "545.19558403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H35NO16" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "545.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2O)CO)O)O)CO)OC3C(C(C(C(O3)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 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H ]([C@H](OC2O)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)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 { 278, 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 "545.19558403" } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }