59875019 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 15 15 15 9 9 9 9 9 9 8 8 8 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 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 25 -1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 32 32 33 33 34 34 34 36 36 37 37 38 38 39 39 41 41 41 42 43 44 44 45 45 47 47 47 48 48 49 49 50 50 50 51 52 53 54 25 14 15 16 46 17 18 21 55 19 20 22 56 46 46 55 55 56 56 30 35 40 83 84 85 86 87 88 27 35 61 29 30 65 31 74 40 81 82 28 30 57 33 58 59 32 40 60 34 35 62 36 63 64 38 39 37 66 67 44 45 48 49 42 68 43 69 42 43 46 70 71 51 72 52 73 51 52 55 53 75 54 76 53 54 56 77 78 79 80 6 1 1 2 1 1 1 2 1 1 1 2 1 1 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 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 27 23 28 30 57 3 1 29 24 32 40 60 3 1 31 25 34 35 62 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 82 83 84 85 86 87 88 7.7331 12.0632 11.1972 3.403 13.0632 11.0632 10.1972 12.1972 3.769 4.769 10.3312 9.4651 12.9292 12.0632 13.0632 11.0632 11.1972 10.1972 2.5369 2.903 12.1972 3.903 10.3312 12.0632 8.5991 13.7953 11.1972 12.0632 12.0632 11.1972 8.5991 11.1972 12.0632 7.7331 9.4651 11.1972 6.8671 11.1972 12.9292 12.9292 12.0632 11.1972 12.9292 10.3312 12.0632 12.0632 11.1972 6.001 6.8671 5.135 10.3312 12.0632 5.135 6.001 11.1972 4.269 10.6603 12.2753 12.6738 12.6002 10.3312 8.0622 10.9851 10.5866 12.6002 7.3346 8.1316 10.6603 13.4662 10.6603 13.4662 9.7942 12.6002 9.136 6.001 7.404 9.7942 12.6002 4.5981 6.001 14.3322 13.7953 12.6002 13.3732 10.6603 9.8872 2 2.283 3.25 6.75 -6.75 3.75 5.75 5.75 -5.75 -5.75 2.384 4.116 -0.25 0.25 -2.75 7.75 6.75 6.75 -7.75 -6.75 4.25 2.884 -6.75 4.616 1.75 -0.25 2.75 -1.25 1.25 1.75 -1.25 0.25 1.75 -1.75 2.75 1.25 1.25 -2.75 1.75 3.25 3.25 -1.75 4.75 4.25 4.25 -3.25 -3.25 5.75 -4.75 1.25 2.75 2.75 -4.25 -4.25 1.75 3.25 -5.75 3.25 0.94 1.1674 1.8577 -0.94 2.37 2.06 -1.1674 -1.8577 0.06 0.7751 0.7751 2.94 2.94 4.56 4.56 -2.94 -2.94 3.06 0.63 3.06 -4.56 -4.56 1.44 3.87 -1.56 -0.63 8.06 7.2869 -8.06 -7.2869 3.94 2.884 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 27 29 31 33 33 36 36 37 37 38 39 41 41 44 45 47 47 48 49 50 50 28 32 25 38 39 44 45 48 49 42 43 42 43 51 52 51 52 53 54 53 54 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBDC30000000000000000000000000000000000003060C0000000000000015000001F08100820000C28C19814300082C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[2-[[2-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]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-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-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-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-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-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-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-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]azanide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 actinium;[2-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]azanide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H32F6N4O12P3.Ac/c31-28(32,53(44,45)46)19-7-1-16(2-8-19)13-22(37)26(42)40-24(15-18-5-11-21(12-6-18)30(35,36)55(50,51)52)27(43)39-23(25(38)41)14-17-3-9-20(10-4-17)29(33,34)54(47,48)49;/h1-12,22-24,37H,13-15H2,(H2,38,41)(H,39,43)(H,40,42)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52);/q-1; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WUDDDCDPOYLKIC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1074.14113 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H32AcF6N4O12P3- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1074.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)[NH-])C(F)(F)P(=O)(O)O.[Ac] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)NC(CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N)[NH-])C(F)(F)P(=O)(O)O.[Ac] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 275 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1074.14113 56 3 0 3 0 0 0 0 2 -1