59875043 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 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 23 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 19 11 12 13 42 14 15 16 46 42 42 46 46 26 28 36 76 77 78 79 23 26 54 28 29 59 22 62 36 74 75 22 24 27 47 26 48 25 28 49 32 50 51 30 52 53 55 56 57 31 36 58 34 35 33 60 61 63 64 65 40 41 38 66 39 67 38 39 42 68 69 44 70 45 71 44 45 46 72 73 6 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 22 24 27 47 3 1 22 19 21 26 48 3 1 23 17 25 28 49 3 1 29 18 31 36 58 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 10.3312 11.1972 3.403 12.1972 10.1972 4.769 3.769 12.0632 9.4651 6.001 11.1972 12.1972 10.1972 2.5369 3.903 2.903 10.3312 8.5991 10.3312 6.8671 12.0632 11.1972 10.3312 12.0632 11.1972 11.1972 12.9292 9.4651 7.7331 11.1972 7.7331 12.9292 6.8671 10.3312 12.0632 6.8671 11.1972 10.3312 12.0632 6.001 6.8671 11.1972 5.135 5.135 6.001 4.269 12.6002 10.6603 10.8681 11.4526 11.8512 11.4092 11.8078 9.7942 13.2392 13.4662 12.6192 7.7331 8.5991 8.3437 7.9451 9.7942 12.6192 13.4662 13.2392 9.7942 12.6002 9.7942 12.6002 6.001 7.404 4.5981 6.001 6.3301 7.404 11.7341 12.5072 2 3.593 -5.155 4.345 2.845 3.345 3.345 3.211 1.479 -2.155 0.345 -0.655 5.345 4.345 4.345 3.345 3.711 1.979 -2.155 -1.155 -4.155 -2.155 -4.155 -3.655 -1.155 -5.155 -0.655 -2.655 -3.655 -0.655 -0.655 0.345 0.345 -5.655 0.845 0.845 0.845 -1.155 2.345 1.845 1.845 0.345 1.845 3.345 1.845 0.845 2.345 2.345 -4.465 -3.345 -1.465 -5.0473 -5.7376 -1.2376 -0.5473 -2.465 -4.1919 -3.345 -3.1181 -1.275 -1.775 0.2373 0.9276 -3.845 -6.1919 -5.965 -5.1181 0.535 0.535 2.155 2.155 -0.275 2.155 0.535 2.965 -2.465 -2.465 5.655 4.8819 3.035 4.248 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 21 22 23 29 30 30 33 33 34 35 37 37 40 41 43 43 27 19 25 31 34 35 40 41 38 39 38 39 44 45 44 45 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1150 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