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45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 73 74 75 76 77 78 78 79 79 80 80 81 81 82 13 14 15 16 39 40 41 42 43 44 83 83 83 83 37 58 37 38 45 17 20 18 21 19 22 23 33 24 84 25 85 26 86 27 87 28 88 29 89 34 90 30 91 31 92 32 93 30 94 31 95 32 96 97 98 99 100 35 36 101 37 38 46 52 47 53 48 54 49 55 50 56 51 57 59 102 103 60 104 61 105 62 106 63 107 64 108 65 109 66 110 67 111 68 112 69 113 70 114 71 115 116 117 118 78 79 72 119 73 120 74 121 75 122 76 123 77 124 72 125 73 126 74 127 75 128 76 129 77 130 131 132 133 134 135 136 80 137 81 138 82 139 82 140 141 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 35 34 101 36 38 37 2 1 1 5 255 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 13.1805 13.0069 15.8081 13.879 3.135 14.745 13.013 13.379 14.379 9.9253 10.2261 11.8537 15.8081 15.9817 16.8081 14.8081 16.6741 15.2157 17.3081 14.9421 16.9214 17.3081 14.4661 16.6741 15.3894 18.3081 14.9421 17.0951 18.3081 15.8081 16.329 18.8081 14.1653 13.4812 13.1392 11.5529 10.5681 12.1957 13.879 14.745 13.013 3.135 4.001 2.269 10.8689 13.013 15.6111 13.013 2.269 4.8671 2.269 14.745 14.745 12.147 4.001 4.001 1.403 8.9405 10.5268 13.013 16.4771 12.147 2.269 5.7331 1.403 14.745 15.6111 11.2809 4.001 4.8671 0.5369 13.879 16.4771 11.2809 3.135 5.7331 0.5369 9.542 11.1696 9.2 10.8276 9.8428 13.879 17.2111 14.6331 16.9981 14.4051 17.3964 16.9981 14.8646 17.2111 14.9144 18.6181 14.4051 17.6777 18.6181 15.8081 16.4367 19.4281 14.3774 12.5287 10.8689 10.2583 12.4761 15.6111 13.5499 1.732 4.8671 2.8059 15.282 14.2081 12.147 4.538 3.4641 1.403 8.8328 8.3299 9.0482 12.4761 17.014 12.147 1.732 6.27 1.403 15.282 15.6111 10.744 4.538 4.8671 0 13.879 17.014 10.744 3.135 6.27 0 9.1435 11.7802 8.5894 11.2261 9.6307 4.6886 5.6734 4.0962 13.3411 10.3765 19.3871 18.3871 19.7531 18.021 5.8734 4.1677 3.5754 3.0962 5.081 4.0962 4.0962 2.5962 5.7238 4.9623 2.5962 5.4231 3.2302 3.1565 1.5962 6.7086 4.9623 1.5962 6.4079 3.2302 1.0962 7.0507 4.0962 4.8623 2.9829 2.0432 5.281 5.1074 4.515 12.3411 13.8411 13.8411 9.3766 10.8765 10.8765 3.4017 11.8411 13.3411 14.8411 8.8766 10.3765 11.8765 11.8411 14.8411 13.3411 8.8766 11.8765 10.3765 5.6998 2.462 10.8411 13.8411 15.3411 7.8766 10.8765 12.3765 10.8411 15.3411 13.8411 7.8766 12.3765 10.8765 10.3411 14.8411 14.8411 7.3766 11.8765 11.8765 2.2884 1.696 1.3487 0.7562 0.5826 18.8871 2.9062 5.5118 5.4992 2.9062 5.0245 2.6933 2.6816 1.2862 7.1072 5.4992 1.2862 6.6199 2.6933 0.4762 7.6612 4.0962 5.4449 1.9356 4.0217 3.5094 12.1511 12.7211 15.1511 9.1866 9.7566 12.1865 12.1511 15.1511 12.7211 9.1866 12.1865 9.7566 6.3104 5.5921 5.0892 10.5311 13.5311 15.9611 7.5666 10.5665 12.9965 10.5311 15.9611 13.5311 7.5666 12.9965 10.5665 9.7211 15.1511 15.1511 6.7566 12.1865 12.1865 2.7633 1.8036 1.241 0.2813 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 15 17 18 19 20 21 22 24 25 26 27 28 29 39 39 40 40 41 41 42 42 43 43 44 44 46 47 48 49 50 51 52 53 54 55 56 57 59 59 60 61 62 63 64 65 66 67 68 69 70 71 78 79 80 81 17 20 18 21 19 22 24 25 26 27 28 29 30 31 32 30 31 32 46 52 47 53 48 54 49 55 50 56 51 57 60 61 62 63 64 65 66 67 68 69 70 71 78 79 72 73 74 75 76 77 72 73 74 75 76 77 80 81 82 82 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F27E31C30400000000000010000000000000000000003060C1830000000000015400041E08000000000C00C19806320882000420A80220F20C008200002000000888012004D808242280B11180300060800008A9871080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4E)-5-(benzyliminomethyl)-1-methanidylidene-6-methoxy-6-oxo-hexa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5E)-7-methoxy-7-oxo-6-[(phenylmethyl)iminomethyl]hepta-1,3,5-trien-2-yl]-triphenylphosphonium;osmium(4+);triphenylphosphine;chloride;tetrafluoroborate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5<I>E</I>)-6-(benzyliminomethyl)-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5E)-6-(benzyliminomethyl)-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5E)-7-methoxy-7-oxidanylidene-6-[(phenylmethyl)iminomethyl]hepta-1,3,5-trien-2-yl]-triphenyl-phosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluoroborate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4E)-5-(benzyliminomethyl)-6-keto-1-methanidylidene-6-methoxy-hexa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphine;chloride;tetrafluoroborate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H28NO2P.2C18H15P.BF4.ClH.Os/c1-28(16-15-19-30(34(36)37-2)27-35-26-29-17-7-3-8-18-29)38(31-20-9-4-10-21-31,32-22-11-5-12-23-32)33-24-13-6-14-25-33;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)5;;/h1,3-14,16-25H,26H2,2H3;2*1-15H;;1H;/q-2;;;-1;;+4/p-1/b30-19+;;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDVOLIPMNLKAJT-BTMWYAKZSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1351.30129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C70H58BClF4NO2OsP3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1350.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-](F)(F)(F)F.COC(=O)C(=C[C-]=CC(=[CH-])[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)[C-]=NCC4=CC=CC=C4.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-](F)(F)(F)F.COC(=O)/C(=C/[C-]=CC(=[CH-])[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/[C-]=NCC4=CC=CC=C4.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1351.30129 83 0 0 0 1 1 0 0 6 -1