PC-Compounds ::= { { id { id cid 3040278 }, 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 }, element { s, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 36, 36, 37, 37, 37 }, aid2 { 9, 10, 11, 12, 18, 24, 19, 29, 24, 28, 20, 55, 26, 61, 27, 62, 29, 34, 77, 78, 21, 50, 51, 22, 52, 53, 25, 33, 59, 31, 69, 70, 36, 37, 73, 20, 21, 38, 20, 22, 39, 40, 23, 41, 23, 42, 43, 44, 26, 45, 26, 27, 46, 47, 28, 30, 48, 49, 31, 54, 56, 57, 58, 32, 60, 35, 63, 64, 65, 66, 67, 35, 36, 68, 71, 72, 74, 75, 76 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 20, bottom 21, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 20, bottom 22, below 39, parity any, type tetrahedral }, tetrahedral { center 20, above 5, top 18, bottom 19, below 40, parity any, type tetrahedral }, tetrahedral { center 21, above 13, top 18, bottom 23, below 41, parity any, type tetrahedral }, tetrahedral { center 22, above 14, top 19, bottom 23, below 42, parity any, type tetrahedral }, tetrahedral { center 24, above 2, top 4, bottom 26, below 45, parity any, type tetrahedral }, tetrahedral { center 25, above 15, top 26, bottom 27, below 46, parity any, type tetrahedral }, tetrahedral { center 26, above 6, top 24, bottom 25, below 47, parity any, type tetrahedral }, tetrahedral { center 27, above 7, top 25, bottom 28, below 30, parity any, type tetrahedral }, tetrahedral { center 29, above 3, top 8, bottom 31, below 54, parity any, type tetrahedral }, tetrahedral { center 31, above 16, top 29, bottom 32, below 60, parity any, 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 }, conformers { { x { { 10024, 10, -3 }, { 4352, 10, -3 }, { 262, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 4352, 10, -3 }, { 754, 10, -3 }, { 262, 10, -2 }, { 1089, 10, -2 }, { 9158, 10, -3 }, { 9524, 10, -3 }, { 10524, 10, -3 }, { 60841, 10, -4 }, { 48521, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 4352, 10, -3 }, { 3486, 10, -3 }, { 3486, 10, -3 }, { 52181, 10, -4 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 3486, 10, -3 }, { 262, 10, -2 }, { 3486, 10, -3 }, { 1754, 10, -3 }, { 1754, 10, -3 }, { 21201, 10, -4 }, { 1254, 10, -3 }, { 112, 10, -2 }, { 62, 10, -2 }, { 3486, 10, -3 }, { 212, 10, -2 }, { 11201, 10, -4 }, { 262, 10, -2 }, { 262, 10, -2 }, { 4889, 10, -3 }, { 3486, 10, -3 }, { 29491, 10, -4 }, { 5755, 10, -3 }, { 39137, 10, -4 }, { 54301, 10, -4 }, { 58287, 10, -4 }, { 3486, 10, -3 }, { 31569, 10, -4 }, { 4023, 10, -3 }, { 11434, 10, -4 }, { 15419, 10, -4 }, { 6621, 10, -3 }, { 60841, 10, -4 }, { 5472, 10, -3 }, { 45421, 10, -4 }, { 18101, 10, -4 }, { 20831, 10, -4 }, { 17909, 10, -4 }, { 944, 10, -3 }, { 717, 10, -3 }, { 20831, 10, -4 }, { 5, 10, -1 }, { 4889, 10, -3 }, { 444, 10, -3 }, { 1451, 10, -4 }, { 1451, 10, -4 }, { 3796, 10, -3 }, { 4023, 10, -3 }, { 3176, 10, -3 }, { 8101, 10, -4 }, { 0, 10, 0 }, { 93, 10, -2 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 15, 10, -1 }, { 20831, 10, -4 }, { 293, 10, -2 }, { 31569, 10, -4 }, { 11427, 10, -3 }, { 8621, 10, -3 } }, y { { 6385, 10, -3 }, { 87331, 10, -4 }, { 57331, 10, -4 }, { 87331, 10, -4 }, { 77331, 10, -4 }, { 107331, 10, -4 }, { 102331, 10, -4 }, { 4001, 10, -3 }, { 6885, 10, -3 }, { 5885, 10, -3 }, { 7251, 10, -3 }, { 5519, 10, -3 }, { 77331, 10, -4 }, { 48671, 10, -4 }, { 117331, 10, -4 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 77331, 10, -4 }, { 62331, 10, -4 }, { 72331, 10, -4 }, { 72331, 10, -4 }, { 57331, 10, -4 }, { 62331, 10, -4 }, { 92331, 10, -4 }, { 107331, 10, -4 }, { 102331, 10, -4 }, { 102331, 10, -4 }, { 92331, 10, -4 }, { 4867, 10, -3 }, { 110991, 10, -4 }, { 4867, 10, -3 }, { 4001, 10, -3 }, { 122331, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 80431, 10, -4 }, { 56131, 10, -4 }, { 69231, 10, -4 }, { 69231, 10, -4 }, { 52947, 10, -4 }, { 56505, 10, -4 }, { 63408, 10, -4 }, { 86131, 10, -4 }, { 110431, 10, -4 }, { 99231, 10, -4 }, { 93408, 10, -4 }, { 86505, 10, -4 }, { 74231, 10, -4 }, { 83531, 10, -4 }, { 48671, 10, -4 }, { 43301, 10, -4 }, { 54039, 10, -4 }, { 74231, 10, -4 }, { 114091, 10, -4 }, { 11636, 10, -3 }, { 107891, 10, -4 }, { 120431, 10, -4 }, { 4867, 10, -3 }, { 104231, 10, -4 }, { 96962, 10, -4 }, { 43995, 10, -4 }, { 36024, 10, -4 }, { 116962, 10, -4 }, { 125431, 10, -4 }, { 1277, 10, -2 }, { 2598, 10, -3 }, { 57331, 10, -4 }, { 62701, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 6575, 10, -3 }, { 6195, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 18, 19, 20, 21, 22, 24, 25, 26, 27, 29, 31 }, aid2 { 2, 3, 5, 13, 14, 2, 15, 6, 7, 3, 16 } } } } } }, 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 { 739, 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 16 }, { 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 10 }, { 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 7 }, { 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 '00000371F07BBC004000000000000000000000000000000000003440 80000000000000000000001E00100800000C7CF18007020802C006808000204200308008002020 0000088008000813100200C1002740000790001F0003F0700D0C00000000000000000080001408 00A000000000000000'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 "2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihyd ro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydr opyran-3,5-diol;sulfuric acid" }, { 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 "2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihyd ro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3, 5-diol;sulfuric acid" }, { 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 "2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihyd ro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)o xane-3,5-diol;sulfuric acid" }, { 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 "2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihyd ro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3, 5-diol;sulfuric acid" }, { 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 "2-[4,6-bis(azanyl)-3-[[3-azanyl-6-(methylaminomethyl)-3,4- dihydro-2H-pyran-2-yl]oxy]-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)o xane-3,5-diol;sulfuric acid" }, { 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 "2-[4,6-diamino-3-[[3-amino-6-(methylaminomethyl)-3,4-dihyd ro-2H-pyran-2-yl]oxy]-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydr opyran-3,5-diol;sulfuric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H39N5O7.H2O4S/c1-20(28)8-29-19(14(27)17(20)25- 3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2;1-5(2,3)4/h4, 10-19,24-28H,5-8,21-23H2,1-3H3;(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MLNKOZMHSGQJSH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "559.25232831" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H41N5O11S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "559.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNC)N)N)N)O.OS (=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 "CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNC)N)N)N)O.OS (=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 { 283, 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 "559.25232831" } }, count { heavy-atom 37, atom-chiral 11, atom-chiral-def 0, atom-chiral-undef 11, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }