PC-Compounds ::= { { id { id cid 70150565 }, 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 }, element { si, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 33, 33, 34, 35, 36, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 14, 24, 25, 26, 29, 30, 19, 36, 23, 30, 34, 67, 36, 38, 39, 39, 15, 16, 23, 17, 28, 37, 39, 68, 14, 15, 17, 22, 43, 44, 17, 21, 19, 20, 21, 27, 30, 23, 29, 45, 28, 31, 46, 47, 48, 49, 50, 51, 52, 53, 54, 33, 55, 56, 32, 57, 58, 34, 59, 35, 60, 61, 62, 63, 35, 64, 37, 65, 66, 40, 41, 42, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 3, top 18, bottom 27, below 30, 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 }, conformers { { x { { 29957, 10, -4 }, { 65079, 10, -4 }, { 84019, 10, -4 }, { 38939, 10, -4 }, { 82779, 10, -4 }, { 43536, 10, -4 }, { 83819, 10, -4 }, { 118716, 10, -4 }, { 118916, 10, -4 }, { 47599, 10, -4 }, { 60375, 10, -4 }, { 103817, 10, -4 }, { 4428, 10, -3 }, { 39915, 10, -4 }, { 40229, 10, -4 }, { 56259, 10, -4 }, { 54167, 10, -4 }, { 6492, 10, -3 }, { 7402, 10, -3 }, { 56259, 10, -4 }, { 6492, 10, -3 }, { 45929, 10, -4 }, { 47599, 10, -4 }, { 2, 10, 0 }, { 30879, 10, -4 }, { 29036, 10, -4 }, { 78919, 10, -4 }, { 56228, 10, -4 }, { 56099, 10, -4 }, { 741, 10, -2 }, { 41382, 10, -4 }, { 62694, 10, -4 }, { 73819, 10, -4 }, { 47647, 10, -4 }, { 58375, 10, -4 }, { 88918, 10, -4 }, { 98918, 10, -4 }, { 128715, 10, -4 }, { 113817, 10, -4 }, { 138715, 10, -4 }, { 1286, 10, -2 }, { 128831, 10, -4 }, { 36574, 10, -4 }, { 34864, 10, -4 }, { 70289, 10, -4 }, { 19429, 10, -4 }, { 13826, 10, -4 }, { 20571, 10, -4 }, { 24705, 10, -4 }, { 3145, 10, -3 }, { 37053, 10, -4 }, { 3521, 10, -3 }, { 28464, 10, -4 }, { 22862, 10, -4 }, { 83622, 10, -4 }, { 83714, 10, -4 }, { 53918, 10, -4 }, { 50007, 10, -4 }, { 35209, 10, -4 }, { 68853, 10, -4 }, { 68486, 10, -4 }, { 70657, 10, -4 }, { 79152, 10, -4 }, { 62034, 10, -4 }, { 104768, 10, -4 }, { 97912, 10, -4 }, { 47157, 10, -4 }, { 100655, 10, -4 }, { 138643, 10, -4 }, { 144914, 10, -4 }, { 138786, 10, -4 }, { 1224, 10, -2 }, { 128528, 10, -4 }, { 134799, 10, -4 }, { 135031, 10, -4 }, { 128903, 10, -4 }, { 122631, 10, -4 } }, y { { -8268, 10, -4 }, { 48485, 10, -4 }, { 32745, 10, -4 }, { 32792, 10, -4 }, { 48243, 10, -4 }, { -43452, 10, -4 }, { 15426, 10, -4 }, { 6361, 10, -4 }, { 23681, 10, -4 }, { 17792, 10, -4 }, { -5214, 10, -4 }, { 15194, 10, -4 }, { 2043, 10, -4 }, { -7346, 10, -4 }, { 11121, 10, -4 }, { 12792, 10, -4 }, { 3074, 10, -4 }, { 27792, 10, -4 }, { 32861, 10, -4 }, { 32792, 10, -4 }, { 17792, 10, -4 }, { -15775, 10, -4 }, { 27792, 10, -4 }, { -9189, 10, -4 }, { -18225, 10, -4 }, { 169, 10, -3 }, { 24143, 10, -4 }, { -14702, 10, -4 }, { 43207, 10, -4 }, { 43277, 10, -4 }, { -25556, 10, -4 }, { -23334, 10, -4 }, { 15541, 10, -4 }, { -34336, 10, -4 }, { -33217, 10, -4 }, { 24027, 10, -4 }, { 23912, 10, -4 }, { 6246, 10, -4 }, { 15079, 10, -4 }, { 613, 10, -3 }, { -3754, 10, -4 }, { 16245, 10, -4 }, { 1613, 10, -3 }, { 8014, 10, -4 }, { 14692, 10, -4 }, { -3016, 10, -4 }, { -9761, 10, -4 }, { -15363, 10, -4 }, { -18797, 10, -4 }, { -24399, 10, -4 }, { -17654, 10, -4 }, { 2261, 10, -4 }, { 7863, 10, -4 }, { 1118, 10, -4 }, { 20103, 10, -4 }, { 28073, 10, -4 }, { 49011, 10, -4 }, { 42052, 10, -4 }, { -26127, 10, -4 }, { -2262, 10, -3 }, { 18703, 10, -4 }, { 10208, 10, -4 }, { 12379, 10, -4 }, { -38222, 10, -4 }, { 25965, 10, -4 }, { 3003, 10, -3 }, { -48485, 10, -4 }, { 9861, 10, -4 }, { -7, 10, -3 }, { 6058, 10, -4 }, { 1233, 10, -3 }, { -3682, 10, -4 }, { -9953, 10, -4 }, { -3825, 10, -4 }, { 16173, 10, -4 }, { 22444, 10, -4 }, { 16317, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 13, 13, 14, 16, 18, 18, 19, 20, 22, 22, 28, 31, 32, 34 }, aid2 { 16, 23, 17, 28, 14, 17, 22, 21, 20, 21, 27, 23, 28, 31, 32, 34, 35, 35 } } } } } }, 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 { 123, 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 9 }, { 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 2 }, { 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 '00000371F07B3C080000000000000000000000000001600000003C40 81000000000058B1F000001E10100800000C4CE1BE0672CEF3C81601A80325F25C028280202122 200898A1FE6CD90B66F6C2F1B79F700866E611DAF907B0C0F00E00400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3 ,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(2 0)-heptaen-19-yl) 2-(tert-butoxycarbonylamino)acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]acetic acid (19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo [11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3 ,13-diazapentacyclo[11.8.0.02,11.04,9.015,20] henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3 ,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(2 0)-heptaen-19-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[19-ethyl-7-oxidanyl-14,18-bis(oxidanylidene)-10-trimethyl silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4( 9),5,7,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(tert-butoxycarbonylamino)acetic acid (19-ethyl-7-hydroxy-14,18-diketo-10-trimethylsilyl-17-oxa-3,13-diazapentacycl o[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H35N3O8Si/c1-8-30(40-23(35)13-31-28(38)41-29(2 ,3)4)20-12-22-24-18(14-33(22)26(36)19(20)15-39-27(30)37)25(42(5,6)7)17-11-16(3 4)9-10-21(17)32-24/h9-12,34H,8,13-15H2,1-7H3,(H,31,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HZYWHVQSRPAXSA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "593.21934162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H35N3O8Si" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "593.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)[S i](C)(C)C)OC(=O)CNC(=O)OC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)[S i](C)(C)C)OC(=O)CNC(=O)OC(C)(C)C" }, { 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 { 144, 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 "593.21934162" } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }