70442388 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 17 17 12 8 8 8 8 8 8 8 8 7 7 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 3 3 1 2 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 25 26 27 28 28 28 29 29 30 30 30 31 31 31 32 34 34 35 60 61 17 44 19 45 21 22 53 25 54 24 32 59 33 18 30 31 33 57 58 16 17 18 36 16 19 20 37 38 39 21 22 24 40 23 28 21 25 26 27 29 26 27 33 32 41 42 43 34 46 47 48 49 50 51 52 35 35 55 56 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 14 16 18 17 36 2 1 15 16 20 19 37 2 1 17 4 14 21 22 1 1 18 12 14 24 40 1 1 19 5 15 23 28 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 7.0654 7.0654 0 6.6279 9.7438 7.4939 5.4028 9.2423 3.9638 11.0795 3.9676 5.7455 3.0958 6.6279 8.3599 7.4939 6.6279 5.7339 9.2539 8.3599 7.4939 5.7339 10.1599 4.8279 9.2539 4.8279 10.1599 8.7439 11.0911 4.8853 6.6172 11.0911 3.9638 12.0349 12.0349 6.6344 8.3534 7.0954 7.8924 5.2 8.2106 8.4277 9.2772 6.2294 9.4276 11.0839 4.5691 4.352 5.2015 6.3135 7.1577 6.921 4.7935 9.7756 12.5706 12.5706 2.5601 3.0934 11.6128 8.0654 8.0654 0 2.5601 5.04 9.6981 6.2917 10.1981 10.1763 10.2327 7.1739 10.2757 10.2222 6.1635 8.7256 7.6981 7.6981 7.1981 8.6981 7.1634 7.1634 8.6981 9.1981 9.2327 7.6773 7.6773 9.2327 8.7189 8.7189 6.3032 7.1203 5.6535 5.6735 9.2758 9.2222 7.6556 8.7406 6.8481 6.8481 6.7231 6.7231 6.8482 6.6194 5.7699 5.987 10.173 5.7584 6.5004 6.1868 5.3373 5.1202 5.133 5.3698 6.214 10.291 10.5489 7.3435 9.0526 9.0376 8.1056 10.5919 0 2.5601 6 6 6 6 5 8 8 8 8 8 8 14 15 17 18 19 23 23 27 29 32 34 36 37 4 12 5 27 29 32 34 35 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 971 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00060020000000000000000000000000000000306081000000000000810000001E00100800000D6CC198043206834002008802A1521002820000202000088801CE08C809273E8A913284700027E011099907FEFEF7AE8000010000180000C000060000300000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O8.2ClH.Mg/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;;;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);2*1H;/t9-,10-,15-,21+,22-;;;/m0.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PYFSLXSTJVTVOB-ZZEGOUJXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.0916629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26Cl2MgN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Mg].Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Mg].Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.0916629 35 5 5 0 0 0 0 0 4 -1