PC-Compounds ::= { { id { id cid 70299668 }, 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 }, element { o, o, o, o, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 12, 36, 13, 37, 17, 38, 18, 39, 19, 49, 21, 50, 22, 51, 24, 52, 11, 14, 16, 20, 23, 46, 12, 13, 25, 15, 26, 17, 27, 15, 28, 29, 30, 31, 18, 32, 33, 18, 34, 35, 20, 21, 40, 24, 41, 22, 42, 23, 43, 44, 45, 47, 48 }, 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, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 13, bottom 12, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 15, bottom 11, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 17, bottom 11, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 16, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 21, bottom 20, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 19, bottom 24, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 19, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 23, bottom 21, below 43, 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, 51, 52 }, conformers { { x { { 43919, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 42581, 10, -4 }, { 2526, 10, -3 }, { 794, 10, -3 }, { 42581, 10, -4 }, { 3135, 10, -3 }, { 2526, 10, -3 }, { 3135, 10, -3 }, { 40812, 10, -4 }, { 2269, 10, -3 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 33921, 10, -4 }, { 33921, 10, -4 }, { 2526, 10, -3 }, { 166, 10, -2 }, { 166, 10, -2 }, { 42581, 10, -4 }, { 3225, 10, -3 }, { 36438, 10, -4 }, { 28059, 10, -4 }, { 38302, 10, -4 }, { 46186, 10, -4 }, { 51257, 10, -4 }, { 51257, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 866, 10, -3 }, { 1403, 10, -3 }, { 49986, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 33921, 10, -4 }, { 33921, 10, -4 }, { 19891, 10, -4 }, { 166, 10, -2 }, { 10494, 10, -4 }, { 1448, 10, -3 }, { 2526, 10, -3 }, { 48687, 10, -4 }, { 44701, 10, -4 }, { 42581, 10, -4 }, { 19891, 10, -4 }, { 257, 10, -3 }, { 4795, 10, -3 } }, y { { 99934, 10, -4 }, { 102381, 10, -4 }, { 92381, 10, -4 }, { 72381, 10, -4 }, { 331, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 31, 10, -2 }, { 77381, 10, -4 }, { 131, 10, -2 }, { 87381, 10, -4 }, { 90428, 10, -4 }, { 92381, 10, -4 }, { 74334, 10, -4 }, { 82381, 10, -4 }, { 72381, 10, -4 }, { 87381, 10, -4 }, { 77381, 10, -4 }, { 281, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 95833, 10, -4 }, { 94822, 10, -4 }, { 95481, 10, -4 }, { 68665, 10, -4 }, { 71242, 10, -4 }, { 78234, 10, -4 }, { 86528, 10, -4 }, { 67632, 10, -4 }, { 67632, 10, -4 }, { 84281, 10, -4 }, { 71181, 10, -4 }, { 101212, 10, -4 }, { 105481, 10, -4 }, { 89281, 10, -4 }, { 66181, 10, -4 }, { 343, 10, -2 }, { 119, 10, -2 }, { 362, 10, -2 }, { 343, 10, -2 }, { 19177, 10, -4 }, { 12274, 10, -4 }, { 69, 10, -2 }, { 12023, 10, -4 }, { 18926, 10, -4 }, { 393, 10, -2 }, { 462, 10, -2 }, { 3, 10, 0 }, { 0, 10, 0 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 11, 12, 13, 17, 18, 19, 20, 21, 22 }, aid2 { 25, 1, 2, 3, 4, 5, 24, 6, 7 } } } } } }, 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 { 332, 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 10 }, { 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 9 }, { 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 1 }, { 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 '00000371E0733C000000000000000000000000000001600000002C58 00000000000058000000001E0010080000083CE18006000003C002000000000000000000000000 00000080080000031002008000044000071000910001F0F0A60000000000000000000000000000 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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6 ,7,8-tetrol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol" }, { 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 "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6 ,7,8-tetrol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S,6S,7R,8R,8aR )-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol;(2R,3R< /I>,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6 ,7,8-tetrol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6 ,7,8-tetrol;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1S,6S,7R,8R,8aR)-indolizidine-1,6,7,8-tetrol;(2R,3R,4R,5S )-2-methylolpiperidine-3,4,5-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H15NO4.C6H13NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6( 4)9;8-2-3-5(10)6(11)4(9)1-7-3/h4-8,10-13H,1-3H2;3-11H,1-2H2/t4-,5-,6+,7+,8+;3- ,4+,5-,6-/m01/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZYAZNMKWZGHHRM-MHJGYOBSSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.18456586" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H28N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN2CC(C(C(C2C1O)O)O)O.C1C(C(C(C(N1)CO)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 "C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O.C1[C@@H]([C@ H]([C@@H]([C@H](N1)CO)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 { 177, 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 "352.18456586" } }, count { heavy-atom 24, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }