PC-Compounds ::= { { id { id cid 70633553 }, 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 }, 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 }, radical { { aid 1, type triplet } } }, bonds { aid1 { 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, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27 }, aid2 { 5, 16, 13, 14, 11, 37, 12, 38, 15, 14, 19, 20, 20, 21, 19, 27, 26, 27, 26, 53, 54, 12, 13, 28, 14, 29, 15, 30, 31, 32, 33, 17, 18, 34, 22, 23, 35, 24, 25, 36, 21, 39, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 6, bottom 12, below 31, 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 }, 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 }, { 44026, 10, -4 }, { 59422, 10, -4 }, { 49889, 10, -4 }, { 67523, 10, -4 }, { 9388, 10, -3 }, { 10198, 10, -3 }, { 94908, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 111109, 10, -4 }, { 100952, 10, -4 }, { 104036, 10, -4 }, { 86808, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54309, 10, -4 }, { 4122, 10, -3 }, { 64942, 10, -4 }, { 54266, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 93243, 10, -4 }, { 102618, 10, -4 }, { 89248, 10, -4 }, { 51, 10, -1 }, { 30935, 10, -4 }, { 58819, 10, -4 }, { 108577, 10, -4 }, { 116768, 10, -4 }, { 11364, 10, -3 }, { 107119, 10, -4 }, { 100315, 10, -4 }, { 94785, 10, -4 }, { 101505, 10, -4 }, { 109696, 10, -4 }, { 106568, 10, -4 }, { 83172, 10, -4 }, { 81786, 10, -4 }, { 90443, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 24822, 10, -4 }, { 7177, 10, -4 }, { 298, 10, -2 }, { 12221, 10, -4 }, { 18958, 10, -4 }, { -5402, 10, -4 }, { -21496, 10, -4 }, { -3449, 10, -4 }, { -18449, 10, -4 }, { -33449, 10, -4 }, { 20284, 10, -4 }, { 12204, 10, -4 }, { 17177, 10, -4 }, { 4103, 10, -4 }, { 23041, 10, -4 }, { 20738, 10, -4 }, { 26602, 10, -4 }, { 10791, 10, -4 }, { -8449, 10, -4 }, { -13449, 10, -4 }, { -18449, 10, -4 }, { 22519, 10, -4 }, { 36549, 10, -4 }, { 6708, 10, -4 }, { 4928, 10, -4 }, { -23449, 10, -4 }, { -8449, 10, -4 }, { 2466, 10, -3 }, { 17733, 10, -4 }, { 14353, 10, -4 }, { -288, 10, -4 }, { 28175, 10, -4 }, { 27355, 10, -4 }, { 26906, 10, -4 }, { 20435, 10, -4 }, { 13323, 10, -4 }, { 344, 10, -2 }, { 17596, 10, -4 }, { -13449, 10, -4 }, { 16859, 10, -4 }, { 19988, 10, -4 }, { 28179, 10, -4 }, { 37187, 10, -4 }, { 42716, 10, -4 }, { 35912, 10, -4 }, { 1049, 10, -4 }, { 4177, 10, -4 }, { 12368, 10, -4 }, { 995, 10, -3 }, { 1292, 10, -4 }, { -95, 10, -4 }, { -5349, 10, -4 }, { -36549, 10, -4 }, { -36549, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wavy, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 19, 21 }, aid2 { 19, 20, 20, 21, 19, 27, 26, 27, 3, 4, 15, 6, 21, 26 } } } } } }, 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 { 48, 10, 1 } }, { 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 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 "2021.05.07" }, value binary '00000371E07BB8080000000000000000000000000001624000002C00 0000000000005801F800001E10100840000D1CE1B70647F0BF4C1600A0010661640080802D1110 A001502028541083580240C8401E44080F0002D30020F030020C00000000000000000000000000 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/C17H27N5O4Si/c1-8(2)14(9(3)4)27-25-5-10-12(23)13( 24)17(26-10)22-7-21-11-15(18)19-6-20-16(11)22/h6-10,12-14,17,23-24H,5H2,1-4H3, (H2,18,19,20)/t10-,12-,13+,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 "XLDCLQJMGPAROL-XODPVKTHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.18323089" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H27N5O4Si" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(C(C)C)[Si]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 "CC(C)C(C(C)C)[Si]OC[C@@H]1[C@H]([C@@H](C(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 "393.18323089" } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }