72584836 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 89 15 15 9 9 9 9 8 8 8 8 8 8 8 8 8 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 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 19 -1 2 2 2 2 3 3 3 3 4 5 6 7 8 9 10 11 12 14 15 17 17 17 18 18 18 19 19 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 25 25 25 27 27 27 29 29 29 30 30 31 31 31 32 32 32 33 33 34 34 35 35 37 37 37 38 39 40 40 41 41 43 43 43 44 45 11 12 13 42 14 15 16 46 42 42 46 46 26 28 36 76 77 78 79 22 26 54 27 28 61 23 67 36 74 75 23 25 29 47 24 28 48 26 49 30 50 51 32 52 53 31 36 55 56 57 58 34 35 33 59 60 62 63 64 40 41 38 65 39 66 38 39 42 68 69 44 70 45 71 44 45 46 72 73 1 1 2 1 1 1 2 1 1 1 1 1 2 2 2 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 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 21 23 25 29 47 3 1 22 17 24 28 48 3 1 23 19 21 26 49 3 1 27 18 31 36 55 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 10.8681 6.5991 5.7331 7.5991 5.5991 4.7331 6.7331 4.001 4.8671 7.4651 6.5991 7.5991 5.5991 5.7331 4.7331 6.7331 4.8671 6.5991 3.135 8.3312 2.269 5.7331 3.135 6.5991 1.403 4.001 6.5991 5.7331 2.269 6.5991 5.7331 0.5369 5.7331 5.7331 7.4651 7.4651 6.5991 5.7331 7.4651 4.8671 6.5991 6.5991 5.7331 4.8671 6.5991 5.7331 2.8059 5.7331 3.672 6.8112 7.2097 1.8015 1.0044 4.8671 6.0622 1.649 2.269 2.889 5.521 5.1225 7.136 0.2269 0 0.8469 5.1962 8.0021 2.5981 5.1962 8.0021 4.3301 7.136 4.3301 7.136 8.8681 8.3312 7.136 7.9091 5.1962 4.4231 7.81 14.81 1.31 13.81 13.81 2.31 2.31 8.31 7.81 5.31 15.81 14.81 14.81 0.31 1.31 1.31 9.81 7.81 10.81 6.81 9.31 9.31 9.81 9.81 9.81 9.31 6.81 8.31 8.31 10.81 6.31 9.31 5.31 11.31 11.31 6.31 12.81 12.31 12.31 4.81 4.81 13.81 3.31 3.81 3.81 2.31 9 9.93 10.12 9.2274 9.9177 10.2849 10.2849 10.43 7.12 8.31 7.69 8.31 6.8926 6.2023 8.12 9.8469 9 8.7731 11 11 11.12 12.62 12.62 5.12 5.12 3.5 3.5 6.5 7.43 16.12 15.3469 0 0.7731 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 21 22 23 27 30 30 33 33 34 35 37 37 40 41 43 43 29 24 19 31 34 35 40 41 38 39 38 39 44 45 44 45 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBDC3000000000000000000000000000000000000306000000000000000014000001F08100820000D28C19814320082C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[1-[[2-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]azanide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[1-[[1-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]azanide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[1-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]azanide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H33F4N4O9P2.Ac/c1-3-14(2)21(31)24(37)34-20(13-16-6-10-18(11-7-16)26(29,30)45(41,42)43)23(36)33-19(22(32)35)12-15-4-8-17(9-5-15)25(27,28)44(38,39)40;/h4-11,14,19-21,31H,3,12-13H2,1-2H3,(H2,32,35)(H,33,36)(H,34,37)(H2,38,39,40)(H2,41,42,43);/q-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MDMSTCJOOKZUIC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 910.19364 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H33AcF4N4O9P2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 910.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)[NH-].[Ac] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)[NH-].[Ac] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 910.19364 46 4 0 4 0 0 0 0 2 -1