44828487 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 16 16 12 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 2 4 -1 5 -1 10 -1 15 -1 1 1 1 2 2 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 17 17 19 19 20 21 21 21 22 23 23 24 24 24 25 25 26 26 27 27 28 29 29 31 32 32 34 34 35 35 36 37 37 37 38 39 39 40 41 41 41 42 42 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 4 16 21 5 18 24 4 5 10 15 30 44 33 46 36 48 38 49 18 19 16 20 18 22 28 40 31 43 16 17 50 20 23 22 26 25 28 51 52 29 27 53 31 54 55 30 56 32 57 30 58 34 33 59 35 33 60 36 37 38 41 39 61 62 63 42 40 45 64 65 66 67 43 47 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 1 1 1 1 1 7 7 7 7 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7.9679 6.9679 7.4679 8.2769 6.6589 2.6726 12.2631 8.9178 6.018 8.2769 6.1621 8.7736 7.1544 7.7814 6.6589 6.9679 5.6648 7.9679 9.271 5.3584 8.5557 9.5773 4.9832 6.3801 4.3492 9.9526 3.9689 8.1489 10.5865 3.6498 6.7868 10.9668 11.286 8.7367 6.199 8.33 9.7312 6.6058 7.3354 6.7477 5.2045 7.6003 8.1881 2 6.9287 12.9358 8.007 8.511 6.4247 6.4673 8.9864 9.0697 5.1811 5.9494 5.8661 4.165 9.7547 3.5554 10.7708 11.3803 9.6664 10.3478 9.796 6.1311 5.2693 4.5879 5.1397 8.8047 1.5412 1.583 2.4588 7.4951 6.6765 6.3623 13.3945 13.3528 12.477 7.4406 8.2592 8.5734 9.0774 8.2588 7.9446 5.8583 6.6769 6.9911 1.5388 -1.5388 0 0.5878 -0.5878 1.2168 -1.2168 5.793 -5.793 -0.5878 2.1211 -2.1211 3.3659 -3.3659 0.5878 1.5388 0.5904 -1.5388 -0.5904 1.5361 2.3479 -1.5361 -0.1891 -2.3479 1.7678 0.1891 0.0192 3.2614 -1.7678 1.0043 -3.2614 -0.0192 -1.0043 4.0704 -4.0704 4.984 3.9659 -4.984 5.0885 4.2795 -3.9659 -5.0885 -4.2795 0.4768 6.002 -0.4768 -6.002 6.7065 -6.7065 -0.0019 1.9019 2.6946 -0.7767 -1.9019 -2.6946 2.3598 0.7767 -0.4428 -2.3598 0.4428 3.3493 3.9011 4.5825 4.3443 -3.3493 -3.9011 -4.5825 -4.3443 0.8939 0.018 0.0598 6.2542 6.5684 5.7499 -0.8939 -0.018 -0.0598 -6.2542 -6.5684 -5.7499 6.9587 7.2729 6.4544 -6.9587 -7.2729 -6.4544 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 10 10 11 11 12 12 13 13 14 14 15 15 17 17 19 19 20 22 23 25 26 27 28 29 31 32 34 35 36 38 39 42 18 19 16 20 18 22 28 40 31 43 16 17 20 23 22 26 25 29 27 30 32 30 34 33 35 33 36 38 39 42 40 43 0 Compound Canonicalized 5 2019.06.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 986 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800600020000000000000000000000162C589003C7881000000162C5801FE00001E04000000000C0CC5DE06BFD7F608140AA00334676400CAD86D713AB009D8383E7C988C6EE2E4B99B9430286EC01BE8E827B0D0830E20400002000200204080000400040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-oxido-sulfonium;(4-methoxy-3,5-dimethyl-2-pyridyl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxido-sulfonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(5-methoxy-2-benzimidazol-1-idyl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-oxidosulfonium;(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidosulfonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-oxidosulfanium;(4-methoxy-3,5-dimethylpyridin-2-yl)methyl-(6-methoxy-3<I>H</I>-indol-3-id-2-yl)-oxidosulfanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-oxidosulfanium;(4-methoxy-3,5-dimethylpyridin-2-yl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidosulfanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-oxidanidyl-sulfanium;(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidanidyl-sulfanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-oxido-sulfonium;(4-methoxy-3,5-dimethyl-2-pyridyl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxido-sulfonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N2O3S.C17H18N3O3S.Mg/c1-11-9-19-16(12(2)18(11)23-4)10-24(21)17-7-13-5-6-14(22-3)8-15(13)20-17;1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-9H,10H2,1-4H3;5-8H,9H2,1-4H3;/q2*-1;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OZHORRHBRBVGMX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 711.2035680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H37MgN5O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 712.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([CH-]2)C=CC(=C3)OC)[O-].CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([N-]2)C=CC(=C3)OC)[O-].[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([CH-]2)C=CC(=C3)OC)[O-].CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([N-]2)C=CC(=C3)OC)[O-].[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 711.2035680 49 0 0 0 0 0 0 0 3 -1