PC-Compounds ::= { { id { id cid 56973039 }, 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 }, element { s, s, f, f, f, f, f, f, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 13, value 1 }, { aid 15, value 1 }, { aid 16, value -1 }, { aid 29, value -1 } }, radical { { aid 29, type triplet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 9, 10, 16, 27, 11, 12, 16, 28, 27, 27, 27, 28, 28, 28, 20, 21, 22, 29, 17, 19, 24, 19, 25, 29, 18, 30, 31, 23, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 26, 44, 45, 25, 46, 47, 48, 49, 50 }, order { double, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, double, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 95159, 10, -4 }, { 77839, 10, -4 }, { 11248, 10, -3 }, { 9882, 10, -3 }, { 10882, 10, -3 }, { 60518, 10, -4 }, { 64178, 10, -4 }, { 74178, 10, -4 }, { 90159, 10, -4 }, { 100159, 10, -4 }, { 72839, 10, -4 }, { 82839, 10, -4 }, { 1403, 10, -3 }, { 2769, 10, -3 }, { 2269, 10, -3 }, { 86499, 10, -4 }, { 33568, 10, -4 }, { 295, 10, -2 }, { 3078, 10, -3 }, { 5369, 10, -4 }, { 1903, 10, -3 }, { 903, 10, -3 }, { 35378, 10, -4 }, { 1769, 10, -3 }, { 146, 10, -2 }, { 31311, 10, -4 }, { 10382, 10, -3 }, { 69178, 10, -4 }, { 2269, 10, -3 }, { 38708, 10, -4 }, { 37875, 10, -4 }, { 2436, 10, -3 }, { 25194, 10, -4 }, { 36677, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 24399, 10, -4 }, { 2213, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 593, 10, -3 }, { 14399, 10, -4 }, { 40518, 10, -4 }, { 39685, 10, -4 }, { 14046, 10, -4 }, { 8703, 10, -4 }, { 25647, 10, -4 }, { 28789, 10, -4 }, { 36975, 10, -4 } }, y { { 39767, 10, -4 }, { 39767, 10, -4 }, { 49767, 10, -4 }, { 53427, 10, -4 }, { 36106, 10, -4 }, { 49767, 10, -4 }, { 36106, 10, -4 }, { 53427, 10, -4 }, { 48427, 10, -4 }, { 31106, 10, -4 }, { 31106, 10, -4 }, { 48427, 10, -4 }, { 70504, 10, -4 }, { 40115, 10, -4 }, { 55504, 10, -4 }, { 34767, 10, -4 }, { 32025, 10, -4 }, { 2289, 10, -3 }, { 49626, 10, -4 }, { 75504, 10, -4 }, { 79164, 10, -4 }, { 61843, 10, -4 }, { 14799, 10, -4 }, { 40115, 10, -4 }, { 49626, 10, -4 }, { 5664, 10, -4 }, { 44767, 10, -4 }, { 44767, 10, -4 }, { 65504, 10, -4 }, { 28558, 10, -4 }, { 36485, 10, -4 }, { 26357, 10, -4 }, { 1843, 10, -3 }, { 51542, 10, -4 }, { 80873, 10, -4 }, { 78604, 10, -4 }, { 70134, 10, -4 }, { 76064, 10, -4 }, { 84533, 10, -4 }, { 82264, 10, -4 }, { 64943, 10, -4 }, { 56474, 10, -4 }, { 58743, 10, -4 }, { 11332, 10, -4 }, { 19259, 10, -4 }, { 35099, 10, -4 }, { 51542, 10, -4 }, { 8186, 10, -4 }, { 0, 10, 0 }, { 3142, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 24 }, aid2 { 19, 24, 19, 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 { 541, 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 12 }, { 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 7 }, { 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 '00000371E273B9C06000000000000000000000000001600000000000 00000000000000018000101D04004000000800C102142F90170C1002A0001027647000802D1112 A00940001830008048000088001400000800028000200000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H21BN3.C2F6NO4S2/c1-5-6-7-12-8-9-13(10-12)11-1 4(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,5-7H2,1-4H3;/q+1;-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BKIUZINLXNCWRR-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 "474.1001466" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H21BF6N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B-]([N+]1=CN(C=C1)CCCC)[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N- ]S(=O)(=O)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B-]([N+]1=CN(C=C1)CCCC)[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N- ]S(=O)(=O)C(F)(F)F" }, { 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 { 948, 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 "474.1001466" } }, count { heavy-atom 29, 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 } } }