PC-Compounds ::= { { id { id cid 58857031 }, 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 }, 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 } }, 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, 15, 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, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 13, 19, 16, 24, 19, 23, 15, 50, 21, 58, 22, 59, 24, 31, 14, 25, 44, 17, 47, 48, 20, 30, 56, 27, 69, 70, 33, 73, 74, 14, 15, 34, 18, 35, 16, 36, 17, 37, 18, 38, 39, 40, 21, 41, 21, 22, 42, 43, 23, 26, 45, 46, 27, 49, 29, 51, 52, 53, 54, 55, 28, 57, 32, 60, 61, 62, 63, 64, 65, 66, 67, 32, 33, 68, 71, 72 }, 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, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 15, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 8, top 13, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 16, below 36, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 17, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 9, top 16, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 3, bottom 21, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 22, bottom 21, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 19, bottom 20, below 43, parity any, type tetrahedral }, tetrahedral { center 22, above 6, top 23, bottom 20, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 7, bottom 27, below 49, parity any, type tetrahedral }, tetrahedral { center 27, above 11, top 24, bottom 28, below 57, 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 }, conformers { { x { { 6352, 10, -3 }, { 462, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 6352, 10, -3 }, { 2754, 10, -3 }, { 462, 10, -2 }, { 80841, 10, -4 }, { 68521, 10, -4 }, { 462, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 6352, 10, -3 }, { 72181, 10, -4 }, { 5486, 10, -3 }, { 5486, 10, -3 }, { 6352, 10, -3 }, { 72181, 10, -4 }, { 5486, 10, -3 }, { 462, 10, -2 }, { 5486, 10, -3 }, { 3754, 10, -3 }, { 3754, 10, -3 }, { 41201, 10, -4 }, { 89501, 10, -4 }, { 3254, 10, -3 }, { 312, 10, -2 }, { 262, 10, -2 }, { 98162, 10, -4 }, { 5486, 10, -3 }, { 412, 10, -2 }, { 31201, 10, -4 }, { 462, 10, -2 }, { 6889, 10, -3 }, { 7755, 10, -3 }, { 5486, 10, -3 }, { 5486, 10, -3 }, { 59137, 10, -4 }, { 74301, 10, -4 }, { 78287, 10, -4 }, { 5486, 10, -3 }, { 40831, 10, -4 }, { 5486, 10, -3 }, { 80841, 10, -4 }, { 31434, 10, -4 }, { 35419, 10, -4 }, { 7472, 10, -3 }, { 65421, 10, -4 }, { 38101, 10, -4 }, { 40831, 10, -4 }, { 85516, 10, -4 }, { 93486, 10, -4 }, { 37909, 10, -4 }, { 2944, 10, -3 }, { 2717, 10, -3 }, { 40831, 10, -4 }, { 25, 10, -1 }, { 6889, 10, -3 }, { 2444, 10, -3 }, { 21451, 10, -4 }, { 21451, 10, -4 }, { 101262, 10, -4 }, { 103531, 10, -4 }, { 95062, 10, -4 }, { 5796, 10, -3 }, { 6023, 10, -3 }, { 5176, 10, -3 }, { 28101, 10, -4 }, { 2, 10, 0 }, { 293, 10, -2 }, { 5095, 10, -3 }, { 5095, 10, -3 }, { 443, 10, -2 }, { 35, 10, -1 } }, y { { 21835, 10, -4 }, { -8165, 10, -4 }, { 21835, 10, -4 }, { 11835, 10, -4 }, { 41835, 10, -4 }, { 36835, 10, -4 }, { -25485, 10, -4 }, { 11835, 10, -4 }, { -16824, 10, -4 }, { 51835, 10, -4 }, { -8164, 10, -4 }, { -51466, 10, -4 }, { 11835, 10, -4 }, { 6835, 10, -4 }, { 6835, 10, -4 }, { -3165, 10, -4 }, { -8165, 10, -4 }, { -3165, 10, -4 }, { 26835, 10, -4 }, { 41835, 10, -4 }, { 36835, 10, -4 }, { 36835, 10, -4 }, { 26835, 10, -4 }, { -16825, 10, -4 }, { 6835, 10, -4 }, { 45496, 10, -4 }, { -16825, 10, -4 }, { -25486, 10, -4 }, { 11835, 10, -4 }, { 56835, 10, -4 }, { -34145, 10, -4 }, { -34146, 10, -4 }, { -42806, 10, -4 }, { 14935, 10, -4 }, { 3735, 10, -4 }, { 13035, 10, -4 }, { -9365, 10, -4 }, { -12549, 10, -4 }, { -8991, 10, -4 }, { -2088, 10, -4 }, { 20635, 10, -4 }, { 44935, 10, -4 }, { 43035, 10, -4 }, { 18035, 10, -4 }, { 27912, 10, -4 }, { 21009, 10, -4 }, { -16825, 10, -4 }, { -22194, 10, -4 }, { -11456, 10, -4 }, { 8735, 10, -4 }, { 2086, 10, -4 }, { 2086, 10, -4 }, { 48596, 10, -4 }, { 50865, 10, -4 }, { 42396, 10, -4 }, { 54935, 10, -4 }, { -16825, 10, -4 }, { 38735, 10, -4 }, { 31466, 10, -4 }, { -215, 10, -2 }, { -29471, 10, -4 }, { 6466, 10, -4 }, { 14935, 10, -4 }, { 17205, 10, -4 }, { 51466, 10, -4 }, { 59935, 10, -4 }, { 62205, 10, -4 }, { -39515, 10, -4 }, { -8164, 10, -4 }, { -2795, 10, -4 }, { -46791, 10, -4 }, { -3882, 10, -3 }, { -56835, 10, -4 }, { -51466, 10, -4 } }, style { annotation { wavy, wedge-down, wavy, wavy, wedge-up, wedge-up, wedge-down, wavy, wedge-down, wavy, wavy }, aid1 { 13, 14, 15, 16, 17, 19, 20, 21, 22, 24, 27 }, aid2 { 1, 8, 4, 2, 9, 1, 10, 5, 6, 2, 11 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 673, 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 12 }, { 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 8 }, { 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 '00000371F07BB8000000000000000000000000000000000000003440 80000000000000000000001E00100800000C7CF18007020802C006008000204200008008002020 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 "(2R,4R,5R)-2-[(4R,6R)-4-amino-3-[[3-amino-6-(aminomethyl)- 3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl- 4-(methylamino)tetrahydropyran-3,5-diol" }, { 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 "(2R,4R,5R)-2-[(4R,6R)-4-amino-3-[[3-amino-6-(aminomethyl)- 3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl -4-(methylamino)oxane-3,5-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R,4R,5R)-2-[(4R,6R)-4 -amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(et hylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R,4R,5R)-2-[(4R,6R)-4-amino-3-[[3-amino-6-(aminomethyl)- 3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl -4-(methylamino)oxane-3,5-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R,4R,5R)-2-[(4R,6R)-3-[[6-(aminomethyl)-3-azanyl-3,4-dih ydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohexyl]oxy-5-me thyl-4-(methylamino)oxane-3,5-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R,4R,5R)-2-[(4R,6R)-4-amino-3-[[3-amino-6-(aminomethyl)- 3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl- 4-(methylamino)tetrahydropyran-3,5-diol" }, { 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/c1-4-26-13-7-12(24)16(32-19-11(23)6-5- 10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H, 4,6-9,22-24H2,1-3H3/t11?,12-,13-,14?,15?,16?,17?,18-,19?,20-,21+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CIDUJQMULVCIBT-OOJYKRCZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.30059866" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H41N5O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.6" }, { 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" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN[C@@H]1C[C@H](C(C(C1O[C@@H]2C([C@H]([C@@](CO2)(C)O)NC)O )O)OC3C(CC=C(O3)CN)N)N" }, { 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 { 2, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.30059866" } }, count { heavy-atom 33, atom-chiral 11, atom-chiral-def 5, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }