PC-Compounds ::= { { id { id cid 70633599 }, 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 }, element { si, 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, 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 }, radical { { aid 1, type doublet } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 5, 18, 19, 12, 14, 11, 34, 13, 35, 15, 14, 16, 17, 17, 20, 16, 26, 24, 26, 24, 54, 55, 12, 13, 28, 15, 29, 14, 30, 31, 32, 33, 20, 36, 22, 23, 37, 21, 38, 39, 24, 25, 40, 41, 42, 43, 44, 45, 46, 47, 27, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 13, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 6, bottom 13, below 31, parity clockwise, 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 }, conformers { { x { { 84752, 10, -4 }, { 59405, 10, -4 }, { 46844, 10, -4 }, { 34026, 10, -4 }, { 76651, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49917, 10, -4 }, { 59422, 10, -4 }, { 44026, 10, -4 }, { 49889, 10, -4 }, { 67523, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 9388, 10, -3 }, { 83724, 10, -4 }, { 3732, 10, -3 }, { 91824, 10, -4 }, { 10198, 10, -3 }, { 94908, 10, -4 }, { 2866, 10, -3 }, { 90796, 10, -4 }, { 2, 10, 0 }, { 98896, 10, -4 }, { 54309, 10, -4 }, { 64942, 10, -4 }, { 4122, 10, -3 }, { 54266, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 51, 10, -1 }, { 30935, 10, -4 }, { 58819, 10, -4 }, { 9954, 10, -3 }, { 81015, 10, -4 }, { 77761, 10, -4 }, { 94532, 10, -4 }, { 97787, 10, -4 }, { 105616, 10, -4 }, { 107003, 10, -4 }, { 98345, 10, -4 }, { 88741, 10, -4 }, { 95546, 10, -4 }, { 101075, 10, -4 }, { 88088, 10, -4 }, { 84833, 10, -4 }, { 14631, 10, -4 }, { 102532, 10, -4 }, { 103918, 10, -4 }, { 9526, 10, -3 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 14874, 10, -4 }, { -277, 10, -3 }, { 19852, 10, -4 }, { 2274, 10, -4 }, { 9011, 10, -4 }, { -15349, 10, -4 }, { -31444, 10, -4 }, { -13396, 10, -4 }, { -28396, 10, -4 }, { -43396, 10, -4 }, { 10337, 10, -4 }, { 723, 10, -3 }, { 2257, 10, -4 }, { -5844, 10, -4 }, { 13094, 10, -4 }, { -18396, 10, -4 }, { -23396, 10, -4 }, { 10791, 10, -4 }, { 24822, 10, -4 }, { -28396, 10, -4 }, { 30685, 10, -4 }, { 16655, 10, -4 }, { 844, 10, -4 }, { -33396, 10, -4 }, { 40632, 10, -4 }, { -18396, 10, -4 }, { 46496, 10, -4 }, { 14713, 10, -4 }, { 4406, 10, -4 }, { 7786, 10, -4 }, { -10235, 10, -4 }, { 18228, 10, -4 }, { 17408, 10, -4 }, { 24453, 10, -4 }, { 7649, 10, -4 }, { -23396, 10, -4 }, { 826, 10, -3 }, { 30399, 10, -4 }, { 23123, 10, -4 }, { 25108, 10, -4 }, { 32384, 10, -4 }, { 11633, 10, -4 }, { 20291, 10, -4 }, { 21677, 10, -4 }, { 207, 10, -4 }, { -5323, 10, -4 }, { 1482, 10, -4 }, { 4621, 10, -3 }, { 38934, 10, -4 }, { -15296, 10, -4 }, { 41474, 10, -4 }, { 50132, 10, -4 }, { 51518, 10, -4 }, { -46496, 10, -4 }, { -46496, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 16, 20 }, aid2 { 16, 17, 17, 20, 16, 26, 24, 26, 3, 15, 4, 6, 20, 24 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 477, 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 "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371E07BB8080000000000000000000000000001624000002C00 0000000000005801F800001E1010084000081CE1B70647F0BF4C1601A0010661640080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H28N5O4Si/c1-4-5-6-27(10(2)3)25-7-11-13(23)14( 24)17(26-11)22-9-21-12-15(18)19-8-20-16(12)22/h8-11,13-14,17,23-24H,4-7H2,1-3H 3,(H2,18,19,20)/t11-,13-,14+,17-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MYKJKSXZNJGITL-MBMVNNNZSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.19105593" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H28N5O4Si" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC[Si](C(C)C)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC[Si](C(C)C)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N =CN=C32)N)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 "2021.05.07" }, value fval { 129, 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 "394.19105593" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }