68755096 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 9 9 8 8 8 8 8 8 8 8 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 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 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 32 33 34 30 31 12 24 13 25 14 53 15 54 34 61 35 62 34 35 18 19 52 14 16 36 15 17 37 18 38 19 39 20 40 41 21 42 43 44 45 46 47 22 48 49 23 50 51 24 26 25 27 28 29 30 55 31 56 32 57 33 58 32 33 59 60 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 12 3 14 16 36 1 1 13 4 17 15 37 2 1 14 5 12 18 38 1 1 15 6 13 19 39 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 62 0 13.9885 3.5301 10.4583 5.2622 8.7263 5.6952 8.2933 6.5612 7.4272 6.9942 4.3961 9.5923 5.2622 8.7263 4.3961 9.5923 6.1282 7.8602 3.5301 10.4583 2.6641 11.3244 2.6641 11.3244 1.7702 12.2183 1.7702 12.2183 0.8641 13.1244 0.8641 13.1244 6.5612 7.4272 5.1323 9.5923 4.7252 8.1893 5.0067 4.6082 9.3802 8.9817 6.5267 5.7297 8.2588 7.4617 3.9286 3.1316 10.8569 10.0598 6.9942 5.7991 9.2632 1.7773 12.2111 1.7773 12.2111 0.3284 13.6601 5.1582 8.8302 3.3342 3.3342 1.31 1.31 0.31 0.31 7.4871 6.9871 5.9871 8.4871 1.31 1.81 1.81 1.31 1.31 2.81 2.81 1.81 1.81 3.31 3.31 2.81 2.81 1.81 1.81 3.3447 3.3447 1.2753 1.2753 2.8308 2.8308 1.7892 1.7892 6.9871 7.4871 2.235 0.96 1 1 2.7023 3.3926 3.3926 2.7023 2.2849 2.2849 2.2849 2.2849 3.785 3.785 3.785 3.785 0.69 0 0 3.9646 3.9646 0.6554 0.6554 1.4771 1.4771 7.1771 7.2971 5 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 12 13 14 15 22 22 23 23 24 25 26 27 28 29 30 31 36 37 5 6 24 26 25 27 28 29 30 31 32 33 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3D80000000000000000000000000000000000000346881000000000000914000001F00100800000C14E1980E300E82C00600880220D208020208002020000888804E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-1-[(2R)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2S)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]ethanol;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>)-1-[(2<I>R</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-[[(2<I>R</I>)-2-[(2<I>S</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethanedioic acid;(1R)-1-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-1-[(2R)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2S)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25F2NO4.C2H2O4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;3-1(4)2(5)6/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;(H,3,4)(H,5,6)/t17-,18-,21-,22+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VDIMACROVWLJGJ-VCVZPGOSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.17047314 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27F2NO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.17047314 35 4 4 0 0 0 0 0 2 -1