PC-Compounds ::= { { id { id cid 67751380 }, 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 }, element { na, f, f, f, n, n, n, n, 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, 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 { 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32 }, aid2 { 33, 33, 33, 14, 16, 40, 16, 28, 24, 28, 10, 31, 11, 31, 11, 53, 13, 17, 34, 35, 16, 24, 15, 36, 37, 20, 21, 26, 38, 39, 19, 22, 23, 25, 27, 22, 41, 23, 42, 43, 44, 45, 29, 31, 46, 47, 48, 30, 49, 33, 32, 50, 32, 51, 52 }, order { single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 47816, 10, -4 }, { 100632, 10, -4 }, { 96972, 10, -4 }, { 86972, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 32395, 10, -4 }, { 40486, 10, -4 }, { 42177, 10, -4 }, { 47177, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 83312, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 91972, 10, -4 }, { 51225, 10, -4 }, { 5521, 10, -3 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 63437, 10, -4 }, { 59451, 10, -4 }, { 51962, 10, -4 }, { 4001, 10, -3 }, { 5404, 10, -3 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 51771, 10, -4 }, { 43301, 10, -4 }, { 45571, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 44699, 10, -4 } }, y { { 0, 10, 0 }, { 82688, 10, -4 }, { 96349, 10, -4 }, { 79028, 10, -4 }, { 87688, 10, -4 }, { 87688, 10, -4 }, { 102688, 10, -4 }, { 32743, 10, -4 }, { 46756, 10, -4 }, { 30664, 10, -4 }, { 39324, 10, -4 }, { 107688, 10, -4 }, { 102688, 10, -4 }, { 77688, 10, -4 }, { 72688, 10, -4 }, { 92688, 10, -4 }, { 117688, 10, -4 }, { 62688, 10, -4 }, { 57688, 10, -4 }, { 77688, 10, -4 }, { 62688, 10, -4 }, { 72688, 10, -4 }, { 57688, 10, -4 }, { 107688, 10, -4 }, { 47688, 10, -4 }, { 122688, 10, -4 }, { 62688, 10, -4 }, { 92688, 10, -4 }, { 42688, 10, -4 }, { 57688, 10, -4 }, { 42688, 10, -4 }, { 47688, 10, -4 }, { 87688, 10, -4 }, { 108765, 10, -4 }, { 101862, 10, -4 }, { 71862, 10, -4 }, { 78765, 10, -4 }, { 116612, 10, -4 }, { 123514, 10, -4 }, { 90788, 10, -4 }, { 83888, 10, -4 }, { 59588, 10, -4 }, { 75788, 10, -4 }, { 51488, 10, -4 }, { 113888, 10, -4 }, { 128058, 10, -4 }, { 125788, 10, -4 }, { 117319, 10, -4 }, { 68888, 10, -4 }, { 36488, 10, -4 }, { 60788, 10, -4 }, { 44588, 10, -4 }, { 25, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 13, 13, 15, 15, 18, 18, 19, 19, 20, 21, 25, 27, 29, 30 }, aid2 { 16, 28, 24, 28, 10, 31, 11, 31, 11, 16, 24, 20, 21, 22, 23, 25, 27, 22, 23, 29, 30, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 57, 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 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 '00000371E07B81A00000000000000000000000000001600000003C60 8000000000000001F400001D00180000000C00C11B143FB096CA1000A2023267640082802B3100 A01DF8A02844988828A2C0D951842408688002C8C8271080C00EC0000000001000008000000000 200000000000000000'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/C22H20F3N7.Na/c1-2-5-16-13-27-21(22(23,24)25)28-1 9(16)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20;/h3-4,6-11,13 H,2,5,12H2,1H3,(H,26,27,28)(H,29,30,31,32);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWDHKULHZZZSJD-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 "462.16299744" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20F3N7Na" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F) F.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F) F.[Na]" }, { 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 { 923, 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 "462.16299744" } }, count { heavy-atom 33, 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 2, tautomers -1 } } }