PC-Compounds ::= { { id { id cid 3467 }, 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 }, element { 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 13, 19, 14, 22, 15, 57, 19, 27, 22, 25, 21, 65, 23, 66, 16, 53, 54, 17, 55, 56, 20, 32, 62, 24, 63, 64, 29, 33, 70, 15, 16, 34, 15, 17, 35, 36, 18, 37, 18, 38, 39, 40, 21, 41, 21, 23, 42, 43, 24, 44, 27, 30, 26, 45, 28, 29, 46, 28, 47, 48, 49, 50, 51, 52, 31, 58, 59, 60, 61, 67, 68, 69, 71, 72, 73, 74, 75, 76 }, 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, 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 13, above 1, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 16, above 8, top 13, bottom 18, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 9, top 14, bottom 18, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 1, top 4, bottom 21, below 41, parity any, type tetrahedral }, tetrahedral { center 20, above 10, top 21, bottom 23, below 42, parity any, type tetrahedral }, tetrahedral { center 21, above 6, top 19, bottom 20, below 43, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 5, bottom 24, below 44, parity any, type tetrahedral }, tetrahedral { center 23, above 7, top 20, bottom 27, below 30, parity any, type tetrahedral }, tetrahedral { center 24, above 11, top 22, bottom 26, below 45, parity any, type tetrahedral }, tetrahedral { center 25, above 5, top 28, bottom 29, below 46, parity any, type tetrahedral }, tetrahedral { center 29, above 12, top 25, bottom 31, below 58, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 57649, 10, -4 }, { 54641, 10, -4 }, { 34945, 10, -4 }, { 46117, 10, -4 }, { 75382, 10, -4 }, { 89282, 10, -4 }, { 28104, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 51221, 10, -4 }, { 37952, 10, -4 }, { 41373, 10, -4 }, { 63301, 10, -4 }, { 4438, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54229, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3672, 10, -3 }, { 3732, 10, -3 }, { 21677, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 67212, 10, -4 }, { 85991, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 47236, 10, -4 }, { 35832, 10, -4 }, { 35267, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 60334, 10, -4 }, { 54229, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 81488, 10, -4 }, { 71396, 10, -4 }, { 94651, 10, -4 }, { 89282, 10, -4 }, { 49272, 10, -4 }, { 3732, 10, -3 }, { 40705, 10, -4 }, { 3197, 10, -3 }, { 32735, 10, -4 }, { 25984, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 }, { 37065, 10, -4 }, { 51943, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 2866, 10, -3 }, { 16927, 10, -4 }, { 17691, 10, -4 }, { 26426, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 802, 10, -3 }, { -2198, 10, -3 }, { -1198, 10, -3 }, { 25078, 10, -4 }, { -2198, 10, -3 }, { 11493, 10, -4 }, { 46059, 10, -4 }, { 17417, 10, -4 }, { -1198, 10, -3 }, { 30287, 10, -4 }, { -4198, 10, -3 }, { -2698, 10, -3 }, { 302, 10, -3 }, { -1198, 10, -3 }, { -698, 10, -3 }, { 802, 10, -3 }, { -698, 10, -3 }, { 302, 10, -3 }, { 17417, 10, -4 }, { 28551, 10, -4 }, { 19154, 10, -4 }, { -2698, 10, -3 }, { 36211, 10, -4 }, { -3698, 10, -3 }, { -2698, 10, -3 }, { -4198, 10, -3 }, { 34475, 10, -4 }, { -3698, 10, -3 }, { -2198, 10, -3 }, { 42639, 10, -4 }, { -1198, 10, -3 }, { 22627, 10, -4 }, { -2198, 10, -3 }, { 922, 10, -3 }, { -1508, 10, -3 }, { -388, 10, -3 }, { 12006, 10, -4 }, { -388, 10, -3 }, { 1944, 10, -4 }, { 8846, 10, -4 }, { 12668, 10, -4 }, { 34377, 10, -4 }, { 2023, 10, -3 }, { -2078, 10, -3 }, { -4318, 10, -3 }, { -2078, 10, -3 }, { -46729, 10, -4 }, { -46729, 10, -4 }, { 35551, 10, -4 }, { 40675, 10, -4 }, { -35903, 10, -4 }, { -42806, 10, -4 }, { 18494, 10, -4 }, { 22167, 10, -4 }, { -888, 10, -3 }, { -1818, 10, -3 }, { -888, 10, -3 }, { -2818, 10, -3 }, { 47388, 10, -4 }, { 46624, 10, -4 }, { 3789, 10, -3 }, { 36113, 10, -4 }, { -4818, 10, -3 }, { -3888, 10, -3 }, { 5667, 10, -4 }, { 4818, 10, -3 }, { -1198, 10, -3 }, { -578, 10, -3 }, { -1198, 10, -3 }, { -3318, 10, -3 }, { 26612, 10, -4 }, { 17877, 10, -4 }, { 18641, 10, -4 }, { -1661, 10, -3 }, { -1888, 10, -3 }, { -27349, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 29 }, aid2 { 1, 2, 3, 8, 9, 1, 10, 6, 2, 7, 11, 28, 31 } } } } } }, 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 { 636, 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 12 }, { 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 8 }, { 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 '00000371F07BB8000000000000000000000000000000000000003448 80000000000000000000001E00100800000C7CF18007020802C006000000000000000000000000 0000008008000013100200C000274000071000170001F0F02D0C00000000000000000080001408 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-[1-(methylamino)ethyl]tetrahyd ropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyra n-3,5-diol" }, { 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-[1-(methylamino)ethyl]-2-oxan yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol" }, { 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-[1-(methylamino)ethyl]oxan-2-y l]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol" }, { 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-[1-(methylamino)ethyl]oxan-2-y l]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol" }, { 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-[1-(methylamino)ethyl]oxa n-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol" }, { 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-[1-(methylamino)ethyl]tetrahyd ropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyra n-3,5-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16- 11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8 ,22-24H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CEAZRRDELHUEMR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -41, 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 "477.31624873" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H43N5O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "477.6" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 3467" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC" }, { 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 { 2, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "477.31624873" } }, count { heavy-atom 33, atom-chiral 13, atom-chiral-def 0, atom-chiral-undef 13, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }