71587624 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 16 16 12 9 9 9 9 8 8 8 8 8 8 8 8 7 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 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 3 2 18 -1 19 -1 1 1 1 2 2 2 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 27 28 29 32 33 34 34 35 35 36 36 37 37 38 39 40 41 42 43 44 44 45 45 46 47 48 48 48 49 49 49 50 51 52 52 52 53 53 53 14 22 30 15 23 31 50 50 51 51 32 48 33 49 38 50 39 51 42 52 43 53 24 30 25 31 26 30 27 31 28 46 29 47 28 54 55 29 56 57 26 34 27 35 36 37 32 33 42 43 38 58 39 59 40 60 41 61 40 41 62 63 44 45 46 64 47 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 2 1 1 2 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 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 22 30 -1 3 1 2 15 23 31 -1 3 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 8.86 9.3689 7.587 2 2.866 10.9294 9.3446 10.36 7.2036 3.732 10.7424 12.36 7.6808 8.36 10.2661 7.2764 10.1656 7.2764 8.5655 10.86 9.846 9.36 8.6471 6.3301 9.9648 6.3301 8.9706 10.36 8.8858 7.86 9.3025 10.86 8.164 5.4641 10.5554 5.4641 8.5671 4.5981 10.1518 4.5981 9.1576 11.86 8.4026 12.36 9.3629 11.86 10.0846 10.86 6.4818 2.866 10.3388 13.36 7.9194 8.7774 9.4676 8.3022 8.0798 5.4641 11.1717 5.4641 7.9507 4.0611 8.9074 12.98 9.5109 12.17 10.68 11.3969 11.17 10.323 6.0527 6.0343 6.9109 3.403 9.9726 13.36 13.98 13.36 7.3173 8.0673 8.5215 -1.1594 -0.8628 0.5959 -2.1594 -0.6594 5.8527 5.1537 -0.2934 -2.9393 -2.1594 4.1308 -0.2934 -4.8816 -0.2934 -1.3043 -1.9641 0.6283 -0.3547 0.8021 -2.8914 -2.8051 -2.0254 -1.555 -1.6594 1.6019 -0.6594 1.7099 -2.0254 -2.5261 -1.1594 0.135 -1.1594 -3.2183 -2.1594 2.4089 -0.1594 2.6248 -1.6594 3.3238 -0.6594 3.4318 -1.1594 -4.1894 -2.0254 -4.4684 -2.8914 -3.7762 0.5727 -3.6315 -1.6594 5.0457 -0.2934 -5.8527 -2.2375 -2.636 -1.0398 -1.8052 -2.7794 2.3419 0.4606 2.6918 -0.3494 3.999 -2.0254 -5.0705 -3.4284 -3.9491 0.2627 1.1096 0.8827 -3.184 -4.0606 -4.079 -1.3494 4.5454 -0.9134 -0.2934 0.3266 -6.0006 -6.4548 -5.7048 3 3 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 1 2 16 16 17 17 18 18 19 19 20 20 21 21 24 24 25 25 26 27 28 29 32 33 34 35 36 37 38 39 42 43 44 45 22 23 24 30 25 31 26 30 27 31 28 46 29 47 26 34 27 35 36 37 32 33 42 43 38 39 40 41 40 41 44 45 46 47 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FBDC0600020000000000000000000000162C000003C788100000000005801FE00001F0400000000080CC5D616BFD6B608140AA00134676444CAD82D7172B009D8203FFC988F6EE2E4B99B95302A6EC01BDAE827B050030000400002000000200080000400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]benzimidazol-1-ide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]benzimidazol-1-ide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]benzimidazol-1-ide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;5-[bis(fluoranyl)methoxy]-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]benzimidazol-1-ide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfinyl]benzimidazol-1-ide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C16H14F2N3O4S.Mg/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h2*3-7,15H,8H2,1-2H3;/q2*-1;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RDRUTBCDIVCMMX-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.1196586 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H28F4MgN6O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 789.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 182 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.1196586 53 2 0 2 0 0 0 0 3 -1