70560474 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 35 16 11 11 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 2 1 2 2 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 21 22 22 22 23 23 25 26 26 27 27 28 28 29 25 13 14 17 20 41 20 21 24 45 24 13 15 17 16 21 39 16 30 15 18 19 20 31 17 32 33 34 35 36 37 38 22 23 24 40 25 26 27 28 42 29 43 29 44 46 1 1 1 2 1 1 2 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 1 1 1 2 2 1 1 1 1 2 1 1 13 2 11 16 30 1 1 15 11 14 20 31 3 1 16 12 13 17 32 3 1 22 21 23 24 40 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 2.0873 7.8357 4.6168 4.6168 5.1707 7.4756 9.1228 3.9434 4.7258 3.0537 6.8846 5.1707 6.8846 8.4235 7.8357 5.8763 5.8763 9.2325 9.2325 8.1447 4.2042 3.4986 2.5321 3.7594 1.8265 2.2713 0.86 1.3048 0.5992 6.7534 7.3973 5.3033 9.5969 9.7341 8.868 8.868 9.7341 9.5969 5.3324 3.0611 7.6671 2.7088 0.4225 1.1432 4.8875 0 6.1744 3.9019 11.0819 8.5798 1.8802 0.5897 1.1249 3.0833 5.9795 6.4312 2.5929 4.3056 3.5929 3.0929 2.2839 3.597 2.5887 3.6807 2.5051 1.3328 4.0487 4.7573 4.5005 5.7227 5.209 3.5351 4.9522 3.2782 3.9868 4.4327 1.8454 3.3603 3.1791 4.0451 4.1822 2.0035 2.1407 3.0067 4.9041 5.1966 0 3.0958 5.3915 2.6797 6.5781 3.8276 6 3 3 3 8 8 8 8 8 8 13 15 16 22 23 23 25 26 27 28 30 20 12 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3830401000000000000000000000580160000000300000000580000000010000001E0450080001AD28C5D804B20883C00208880221D218000200006000140888818800A80A603EA8953194600026F601B88A1798C8E08E80000000000080000000000000010000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17BrN2O6S.2Na/c1-17(2)11(16(25)26)20-13(22)10(14(20)27-17)19-12(21)9(15(23)24)7-5-3-4-6-8(7)18;;/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23,24)(H,25,26);;/t9?,10?,11?,14-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PLLFSALYBOQBPG-RJZWYEPWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.97861 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17BrN2Na2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C.[Na].[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3Br)C(=O)O)C(=O)O)C.[Na].[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.97861 29 4 1 3 0 0 0 0 3 -1