PC-Compounds ::= { { id { id cid 71297234 }, 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 }, element { 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, 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, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 19, 17, 21, 17, 22, 13, 42, 14, 43, 16, 44, 18, 45, 19, 46, 20, 47, 24, 15, 24, 38, 13, 21, 26, 14, 27, 15, 28, 19, 29, 17, 18, 30, 31, 20, 32, 33, 22, 34, 35, 36, 23, 37, 39, 40, 41, 25, 48, 49, 50 }, order { 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 } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 21, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 14, bottom 12, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 13, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 19, bottom 14, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 18, bottom 17, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 16, bottom 3, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 16, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 8, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 20, above 9, top 18, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 23, bottom 20, below 37, 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 }, conformers { { x { { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 63301, 10, -4 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3403, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 3403, 10, -3 }, { 100021, 10, -4 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 827, 10, -2 }, { 94651, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 106412, 10, -4 }, { 108681, 10, -4 }, { 100212, 10, -4 } }, y { { 1905, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { 3405, 10, -3 }, { -2595, 10, -3 }, { 3905, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { -2095, 10, -3 }, { -1095, 10, -3 }, { -2595, 10, -3 }, { 2405, 10, -3 }, { -2095, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { 3405, 10, -3 }, { 3905, 10, -3 }, { 1215, 10, -3 }, { 95, 10, -3 }, { 1215, 10, -3 }, { 2525, 10, -3 }, { -2715, 10, -3 }, { -475, 10, -3 }, { -2905, 10, -3 }, { 2715, 10, -3 }, { -2715, 10, -3 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { -475, 10, -3 }, { 2095, 10, -3 }, { -581, 10, -4 }, { -285, 10, -3 }, { -11319, 10, -4 }, { -905, 10, -3 }, { -215, 10, -3 }, { -2285, 10, -3 }, { -3905, 10, -3 }, { 3715, 10, -3 }, { -2285, 10, -3 }, { 33681, 10, -4 }, { 4215, 10, -3 }, { 44419, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wavy, wedge-down, wedge-down }, aid1 { 12, 13, 14, 15, 16, 17, 18, 19, 20, 22 }, aid2 { 21, 4, 5, 11, 6, 2, 7, 8, 9, 23 } } } } } }, 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 { 465, 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 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { 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 '00000371E0723C000000000000000000000000000000000000002448 00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000 00000080080000131002008000274000071600970001F0700F0000000000000000000000000000 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 "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4 ,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]ace tamide" }, { 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 "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4 ,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-3-oxanyl]acetamide" }, { 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 "N-[(3R,4R,5S,6R)-2,4,5- trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihy droxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide" }, { 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 "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4 ,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide" }, { 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 "N-[(3R,4R,5S,6R)-6-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris( oxidanyl)oxan-2-yl]oxymethyl]-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide" }, { 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 "N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4 ,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]ace tamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H25NO10/c1-4-8(17)11(20)12(21)14(24-4)23-3-6-9 (18)10(19)7(13(22)25-6)15-5(2)16/h4,6-14,17-22H,3H2,1-2H3,(H,15,16)/t4-,6+,7+, 8+,9+,10+,11+,12-,13?,14+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BSNVYGSAFLBSSQ-PKAYUKAWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -42, 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 "367.14784599" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H25NO10" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)NC(=O)C)O)O)O)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 "C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]( [C@H](C(O2)O)NC(=O)C)O)O)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 "2021.10.14" }, value fval { 178, 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 "367.14784599" } }, count { heavy-atom 25, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }