PC-Compounds ::= { { id { id cid 5147995 }, 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 }, element { si, o, o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 2, 3, 4, 5, 12, 9, 10, 11, 6, 7, 8, 9, 18, 19, 10, 20, 21, 11, 22, 23, 24, 25, 26, 27, 28, 29, 13, 14, 15, 30, 16, 31, 17, 32, 17, 33, 34 }, order { 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, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 41369, 10, -4 }, { 49459, 10, -4 }, { 38883, 10, -4 }, { 38273, 10, -4 }, { 33279, 10, -4 }, { 36369, 10, -4 }, { 2, 10, 0 }, { 25252, 10, -4 }, { 46369, 10, -4 }, { 23923, 10, -4 }, { 28332, 10, -4 }, { 49459, 10, -4 }, { 48414, 10, -4 }, { 58595, 10, -4 }, { 56504, 10, -4 }, { 66685, 10, -4 }, { 6564, 10, -3 }, { 37017, 10, -4 }, { 30305, 10, -4 }, { 17535, 10, -4 }, { 14149, 10, -4 }, { 22141, 10, -4 }, { 19592, 10, -4 }, { 52434, 10, -4 }, { 45721, 10, -4 }, { 17838, 10, -4 }, { 24672, 10, -4 }, { 22268, 10, -4 }, { 28978, 10, -4 }, { 4275, 10, -3 }, { 59243, 10, -4 }, { 55856, 10, -4 }, { 72349, 10, -4 }, { 70656, 10, -4 } }, y { { 3156, 10, -4 }, { 9034, 10, -4 }, { -11614, 10, -4 }, { -629, 10, -3 }, { 9034, 10, -4 }, { 18545, 10, -4 }, { 2105, 10, -4 }, { 317, 10, -3 }, { 18545, 10, -4 }, { -1235, 10, -3 }, { -6281, 10, -4 }, { -2722, 10, -4 }, { -12667, 10, -4 }, { 1346, 10, -4 }, { -18545, 10, -4 }, { -4532, 10, -4 }, { -14477, 10, -4 }, { 24711, 10, -4 }, { 19834, 10, -4 }, { 7794, 10, -4 }, { 55, 10, -4 }, { 8533, 10, -4 }, { 64, 10, -3 }, { 19834, 10, -4 }, { 24711, 10, -4 }, { -13539, 10, -4 }, { -18504, 10, -4 }, { -7572, 10, -4 }, { -12448, 10, -4 }, { -15189, 10, -4 }, { 7512, 10, -4 }, { -24711, 10, -4 }, { -201, 10, -3 }, { -18122, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 16 }, aid2 { 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 311, 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 4 }, { 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 0 }, { 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 1 }, { 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 '00000371E0723008000000000000000000000000000162C580003000 00000000162C00010000001E10010040000800E1B0063000830000008000204200000200002000 000888000800880A20228011108020002080009888070000000000000000000000000000000000 000000000000000000'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 "1-phenyl-2,8,9-trioxa-5-azonia-1-silanuidatricyclo[3.3.3.0 1,5]undecane" }, { 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 "1-phenyl-2,8,9-trioxa-5-azonia-1-silanuidatricyclo[3.3.3.0 1,5]undecane" }, { 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 "1-phenyl-2,8,9-trioxa-5-azonia-1-silanuidatricyclo[3.3.3.0 1,5]undecane" }, { 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 "1-phenyl-2,8,9-trioxa-5-azonia-1-silanuidatricyclo[3.3.3.0 1,5]undecane" }, { 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 "1-phenyl-2,8,9-trioxa-5-azonia-1-silanuidatricyclo[3.3.3.0 1,5]undecane" }, { 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 "1-phenyl-2,8,9-trioxa-5-azonia-1-silanuidatricyclo[3.3.3.0 1,5]undecane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H17NO3Si/c1-2-4-12(5-3-1)17-13(6-9-14-17,7-10- 15-17)8-11-16-17/h1-5H,6-11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LDOWJVBCZRHOKX-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 "251.09776994" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H17NO3Si" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "251.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CO[Si-]23([N+]1(CCO2)CCO3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CO[Si-]23([N+]1(CCO2)CCO3)C4=CC=CC=C4" }, { 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 { 277, 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 "251.09776994" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }