PC-Compounds ::= { { id { id cid 69807523 }, 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, 82, 83, 84 }, element { o, o, o, o, o, o, o, o, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38 }, aid2 { 15, 21, 18, 26, 21, 25, 17, 55, 23, 63, 24, 64, 26, 33, 36, 16, 27, 49, 19, 52, 53, 22, 32, 61, 29, 74, 75, 35, 78, 79, 36, 81, 82, 16, 17, 39, 20, 40, 18, 41, 19, 42, 20, 43, 44, 45, 23, 46, 23, 24, 47, 48, 25, 28, 50, 51, 29, 54, 31, 56, 57, 58, 59, 60, 30, 62, 34, 65, 66, 67, 68, 69, 70, 71, 72, 34, 35, 73, 76, 77, 37, 38, 80, 83, 84 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 16, bottom 17, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 15, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 18, bottom 15, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 17, bottom 19, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 10, top 20, bottom 18, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 3, bottom 23, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 11, top 24, bottom 23, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 21, bottom 22, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 25, bottom 22, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 7, bottom 29, below 54, parity any, type tetrahedral }, tetrahedral { center 29, above 12, top 26, bottom 30, 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, 82, 83, 84 }, conformers { { x { { 10024, 10, -3 }, { 8292, 10, -3 }, { 8292, 10, -3 }, { 8292, 10, -3 }, { 10024, 10, -3 }, { 64259, 10, -4 }, { 8292, 10, -3 }, { 1403, 10, -3 }, { 11756, 10, -3 }, { 105241, 10, -4 }, { 8292, 10, -3 }, { 6292, 10, -3 }, { 7792, 10, -3 }, { 5369, 10, -4 }, { 10024, 10, -3 }, { 1089, 10, -2 }, { 9158, 10, -3 }, { 9158, 10, -3 }, { 10024, 10, -3 }, { 1089, 10, -2 }, { 9158, 10, -3 }, { 8292, 10, -3 }, { 9158, 10, -3 }, { 74259, 10, -4 }, { 74259, 10, -4 }, { 7792, 10, -3 }, { 126221, 10, -4 }, { 69259, 10, -4 }, { 6792, 10, -3 }, { 6292, 10, -3 }, { 134881, 10, -4 }, { 9158, 10, -3 }, { 7792, 10, -3 }, { 6792, 10, -3 }, { 8292, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 105609, 10, -4 }, { 11427, 10, -3 }, { 9158, 10, -3 }, { 9158, 10, -3 }, { 95856, 10, -4 }, { 111021, 10, -4 }, { 115006, 10, -4 }, { 9158, 10, -3 }, { 7755, 10, -3 }, { 9158, 10, -3 }, { 11756, 10, -3 }, { 68153, 10, -4 }, { 72139, 10, -4 }, { 11144, 10, -3 }, { 102141, 10, -4 }, { 7482, 10, -3 }, { 7755, 10, -3 }, { 122235, 10, -4 }, { 130206, 10, -4 }, { 74629, 10, -4 }, { 66159, 10, -4 }, { 6389, 10, -3 }, { 7755, 10, -3 }, { 6172, 10, -3 }, { 105609, 10, -4 }, { 61159, 10, -4 }, { 5817, 10, -3 }, { 5817, 10, -3 }, { 137981, 10, -4 }, { 14025, 10, -3 }, { 131781, 10, -4 }, { 9468, 10, -3 }, { 96949, 10, -4 }, { 8848, 10, -3 }, { 64821, 10, -4 }, { 5672, 10, -3 }, { 6602, 10, -3 }, { 87669, 10, -4 }, { 87669, 10, -4 }, { 8102, 10, -3 }, { 7172, 10, -3 }, { 2269, 10, -3 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 3672, 10, -3 } }, y { { 78671, 10, -4 }, { 48671, 10, -4 }, { 78671, 10, -4 }, { 68671, 10, -4 }, { 98671, 10, -4 }, { 93671, 10, -4 }, { 3135, 10, -3 }, { 4892, 10, -3 }, { 68671, 10, -4 }, { 40011, 10, -4 }, { 108671, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 6392, 10, -3 }, { 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 }, { 5892, 10, -3 }, { 6392, 10, -3 }, { 5892, 10, -3 }, { 71771, 10, -4 }, { 60571, 10, -4 }, { 69871, 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 }, { 7012, 10, -3 }, { 6082, 10, -3 }, { 7012, 10, -3 }, { 5272, 10, -3 }, { 6202, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wavy, wavy }, aid1 { 15, 16, 17, 18, 19, 21, 22, 23, 24, 26, 29 }, aid2 { 1, 9, 4, 2, 10, 1, 11, 5, 6, 2, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 731, 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 13 }, { 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 9 }, { 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 '00000371F07BBC000000000000000000000000000000000000003440 80000000000000000000001E00100800000C7CF18007020802C006008800215210008008002020 0008088008004813100200C1002740000790009F0083F0700F0C00000000000000000080001408 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,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexox y]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;prop-2-enamide" }, { 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,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl] oxy-5-methyl-4-(methylamino)oxane-3,5-diol;2-propenamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R,3R,4R,5R)-2-[(1S,2< I>S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4 -dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-me thyl-4-(methylamino)oxane-3,5-diol;prop-2-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl] oxy-5-methyl-4-(methylamino)oxane-3,5-diol;prop-2-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[6-(aminomethyl)-3-az anyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohe xyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;prop-2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acrylamide;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,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.C3H5NO/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;1-2-3(4)5 /h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2H,1H2,(H2,4,5)/t11?,12-,13+,14-,15+,16+, 17-,18+,19?,20+,21-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XYJJLFIWKISCIW-YOCZUHLISA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.33771245" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H46N6O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.7" }, { 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 .C=CC(=O)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@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]( [C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.C=CC(=O)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 { 243, 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 "546.33771245" } }, count { heavy-atom 38, atom-chiral 11, atom-chiral-def 9, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }