PC-Compounds ::= { { id { id cid 70489922 }, 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 }, element { si, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 15, 16, 17, 8, 24, 26, 25, 27, 10, 12, 13, 13, 22, 20, 22, 9, 11, 28, 10, 29, 30, 14, 31, 12, 32, 33, 34, 35, 18, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 20, 21, 46, 47, 23, 24, 48, 49, 25, 50, 25, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 11, below 28, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 14, 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, 55, 56 }, conformers { { x { { 7172, 10, -3 }, { 63118, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 63233, 10, -4 }, { 54632, 10, -4 }, { 54747, 10, -4 }, { 71951, 10, -4 }, { 72067, 10, -4 }, { 6358, 10, -3 }, { 46146, 10, -4 }, { 80322, 10, -4 }, { 6662, 10, -3 }, { 7682, 10, -3 }, { 54641, 10, -4 }, { 37428, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 68567, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 54819, 10, -4 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 46217, 10, -4 }, { 7716, 10, -3 }, { 85655, 10, -4 }, { 83484, 10, -4 }, { 61287, 10, -4 }, { 63458, 10, -4 }, { 71953, 10, -4 }, { 82153, 10, -4 }, { 79981, 10, -4 }, { 71486, 10, -4 }, { 32095, 10, -4 }, { 37356, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 45981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -33421, 10, -4 }, { -28321, 10, -4 }, { 12023, 10, -4 }, { 32023, 10, -4 }, { 1677, 10, -4 }, { 16815, 10, -4 }, { 32369, 10, -4 }, { -18322, 10, -4 }, { -13222, 10, -4 }, { -3223, 10, -4 }, { -13422, 10, -4 }, { -3423, 10, -4 }, { 11676, 10, -4 }, { 1877, 10, -4 }, { -38521, 10, -4 }, { -42023, 10, -4 }, { -24819, 10, -4 }, { 17023, 10, -4 }, { -3022, 10, -4 }, { 27023, 10, -4 }, { 12023, 10, -4 }, { 27231, 10, -4 }, { 32023, 10, -4 }, { 17023, 10, -4 }, { 27023, 10, -4 }, { 17023, 10, -4 }, { 42023, 10, -4 }, { -21484, 10, -4 }, { -12075, 10, -4 }, { -19023, 10, -4 }, { 2977, 10, -4 }, { -19272, 10, -4 }, { -12416, 10, -4 }, { -457, 10, -3 }, { 2378, 10, -4 }, { 8077, 10, -4 }, { -43854, 10, -4 }, { -41683, 10, -4 }, { -33188, 10, -4 }, { -38861, 10, -4 }, { -47356, 10, -4 }, { -45185, 10, -4 }, { -27981, 10, -4 }, { -19486, 10, -4 }, { -21657, 10, -4 }, { 139, 10, -4 }, { -9222, 10, -4 }, { 5823, 10, -4 }, { 30352, 10, -4 }, { 38223, 10, -4 }, { 22392, 10, -4 }, { 20123, 10, -4 }, { 11653, 10, -4 }, { 42023, 10, -4 }, { 48223, 10, -4 }, { 42023, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 13, 18, 18, 20, 21, 23, 24 }, aid2 { 13, 22, 20, 22, 2, 14, 18, 20, 21, 23, 24, 25, 25 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 501, 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 6 }, { 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 0 }, { 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 6 }, { 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 '00000371E07B30080000000000000000000000000000000000003C58 80000000000000B1F000001E10000040000C3CE19E0677F6F7081401A003266364008288293122 A009D8203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(6,7-dimethoxyquinazolin-4-yl)-2-vinyl-4-piperidyl]oxy- trimethyl-silane" }, { 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 "[1-(6,7-dimethoxy-4-quinazolinyl)-2-ethenyl-4-piperidinyl] oxy-trimethylsilane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(6,7-dimethoxyquinazolin-4-yl)-2-ethenylpiperidin-4-yl] oxy-trimethylsilane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(6,7-dimethoxyquinazolin-4-yl)-2-ethenylpiperidin-4-yl] oxy-trimethylsilane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(6,7-dimethoxyquinazolin-4-yl)-2-ethenyl-piperidin-4-yl ]oxy-trimethyl-silane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(6,7-dimethoxyquinazolin-4-yl)-2-vinyl-4-piperidyl]oxy- trimethyl-silane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H29N3O3Si/c1-7-14-10-15(26-27(4,5)6)8-9-23(14) 20-16-11-18(24-2)19(25-3)12-17(16)21-13-22-20/h7,11-15H,1,8-10H2,2-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VZDRTFJIFSGSPR-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 "387.19781833" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H29N3O3Si" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3C=C)O[Si](C)(C)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3C=C)O[Si](C)(C)C)OC" }, { 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 { 567, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.19781833" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }