PC-Compounds ::= { { id { id cid 21872785 }, 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 }, 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, 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 } }, 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, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 38, 38 }, aid2 { 9, 10, 11, 12, 18, 24, 21, 29, 24, 28, 20, 55, 26, 63, 27, 64, 29, 36, 80, 81, 19, 30, 49, 22, 52, 53, 25, 35, 61, 32, 74, 75, 38, 78, 79, 19, 20, 39, 23, 40, 21, 41, 22, 42, 23, 43, 44, 45, 26, 46, 26, 27, 47, 48, 28, 31, 50, 51, 32, 54, 34, 56, 57, 58, 59, 60, 33, 62, 37, 65, 66, 67, 68, 69, 70, 71, 72, 37, 38, 73, 76, 77 }, 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, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 19, bottom 20, below 39, parity any, type tetrahedral }, tetrahedral { center 19, above 13, top 18, bottom 23, below 40, parity any, type tetrahedral }, tetrahedral { center 20, above 5, top 18, bottom 21, below 41, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 20, bottom 22, below 42, parity any, type tetrahedral }, tetrahedral { center 22, above 14, top 21, bottom 23, below 43, parity any, type tetrahedral }, tetrahedral { center 24, above 2, top 4, bottom 26, below 46, parity any, type tetrahedral }, tetrahedral { center 25, above 15, top 26, bottom 27, below 47, parity any, type tetrahedral }, tetrahedral { center 26, above 6, top 24, bottom 25, below 48, parity any, type tetrahedral }, tetrahedral { center 27, above 7, top 25, bottom 28, below 31, parity any, type tetrahedral }, tetrahedral { center 29, above 3, top 8, bottom 32, below 54, parity any, type tetrahedral }, tetrahedral { center 32, above 16, top 29, bottom 33, below 62, 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, 79, 80, 81 }, conformers { { x { { 117561, 10, -4 }, { 4352, 10, -3 }, { 262, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 4352, 10, -3 }, { 754, 10, -3 }, { 262, 10, -2 }, { 126221, 10, -4 }, { 1089, 10, -2 }, { 112561, 10, -4 }, { 122561, 10, -4 }, { 60841, 10, -4 }, { 48521, 10, -4 }, { 262, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 3486, 10, -3 }, { 3486, 10, -3 }, { 4352, 10, -3 }, { 52181, 10, -4 }, { 3486, 10, -3 }, { 262, 10, -2 }, { 3486, 10, -3 }, { 1754, 10, -3 }, { 1754, 10, -3 }, { 21201, 10, -4 }, { 69501, 10, -4 }, { 1254, 10, -3 }, { 112, 10, -2 }, { 62, 10, -2 }, { 78162, 10, -4 }, { 3486, 10, -3 }, { 212, 10, -2 }, { 11201, 10, -4 }, { 262, 10, -2 }, { 4889, 10, -3 }, { 5755, 10, -3 }, { 29491, 10, -4 }, { 3486, 10, -3 }, { 39137, 10, -4 }, { 54301, 10, -4 }, { 58287, 10, -4 }, { 3486, 10, -3 }, { 20831, 10, -4 }, { 3486, 10, -3 }, { 60841, 10, -4 }, { 11434, 10, -4 }, { 15419, 10, -4 }, { 5472, 10, -3 }, { 45421, 10, -4 }, { 18101, 10, -4 }, { 20831, 10, -4 }, { 65516, 10, -4 }, { 73486, 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 }, { 81262, 10, -4 }, { 83531, 10, -4 }, { 75062, 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 }, { 243, 10, -2 }, { 15, 10, -1 }, { 13159, 10, -3 }, { 103531, 10, -4 } }, y { { 5952, 10, -3 }, { 78671, 10, -4 }, { 48671, 10, -4 }, { 78671, 10, -4 }, { 68671, 10, -4 }, { 98671, 10, -4 }, { 93671, 10, -4 }, { 3135, 10, -3 }, { 6452, 10, -3 }, { 5452, 10, -3 }, { 6818, 10, -3 }, { 5086, 10, -3 }, { 68671, 10, -4 }, { 40011, 10, -4 }, { 108671, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 68671, 10, -4 }, { 63671, 10, -4 }, { 63671, 10, -4 }, { 53671, 10, -4 }, { 48671, 10, -4 }, { 53671, 10, -4 }, { 83671, 10, -4 }, { 98671, 10, -4 }, { 93671, 10, -4 }, { 93671, 10, -4 }, { 83671, 10, -4 }, { 4001, 10, -3 }, { 63671, 10, -4 }, { 102331, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 68671, 10, -4 }, { 113671, 10, -4 }, { 2269, 10, -3 }, { 22689, 10, -4 }, { 1403, 10, -3 }, { 71771, 10, -4 }, { 60571, 10, -4 }, { 60571, 10, -4 }, { 47471, 10, -4 }, { 44286, 10, -4 }, { 47844, 10, -4 }, { 54747, 10, -4 }, { 77471, 10, -4 }, { 101771, 10, -4 }, { 99871, 10, -4 }, { 74871, 10, -4 }, { 84747, 10, -4 }, { 77844, 10, -4 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 45379, 10, -4 }, { 65571, 10, -4 }, { 58921, 10, -4 }, { 58921, 10, -4 }, { 105431, 10, -4 }, { 1077, 10, -2 }, { 99231, 10, -4 }, { 111771, 10, -4 }, { 4001, 10, -3 }, { 95571, 10, -4 }, { 88301, 10, -4 }, { 35335, 10, -4 }, { 27364, 10, -4 }, { 63301, 10, -4 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 108301, 10, -4 }, { 116771, 10, -4 }, { 11904, 10, -3 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 54041, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 6142, 10, -3 }, { 5762, 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, 32 }, aid2 { 2, 13, 5, 3, 14, 2, 15, 6, 7, 3, 16 } } } } } }, 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 { 754, 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 10 }, { 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 '00000371F07BBC004000000000000000000000000000000000003440 80000000000000000000001E00100800000C7CF18007020802C006808000204200308008002020 0000088008000813100200C1002740000790009F0003F0700F0C00000000000000000080001408 00A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyra n-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetr ahydropyran-3,5-diol;sulfuric acid" }, { 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 "2-[4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyra n-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxa ne-3,5-diol;sulfuric acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylam ino)oxane-3,5-diol;sulfuric acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyra n-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxa ne-3,5-diol;sulfuric acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-[[6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-yl] oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino )oxane-3,5-diol;sulfuric acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyra n-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetr ahydropyran-3,5-diol;sulfuric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H41N5O7.H2O4S/c1-4-26-13-7-12(24)16(32-19-11(2 3)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-5(2,3)4/ h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PQHZSWZPVGHDEZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "573.26797838" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H43N5O11S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "573.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N .OS(=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 "CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N .OS(=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 { 283, 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 "573.26797838" } }, count { heavy-atom 38, 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 } } }