67304878 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 9 9 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 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 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 30 31 32 28 29 10 22 11 23 12 50 13 51 32 59 32 16 17 49 12 14 33 13 15 34 16 35 17 36 18 37 38 19 39 40 41 42 43 44 20 45 46 21 47 48 22 24 23 25 26 27 28 52 29 53 30 54 31 55 30 31 56 57 58 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 10 3 14 12 33 2 1 11 4 13 15 34 1 1 12 5 10 16 35 1 1 13 6 11 17 36 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 0 13.9885 3.5301 10.4583 5.2622 8.7263 7.5918 5.8597 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 6.7258 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 6.7258 8.1287 3.3342 3.3342 1.31 1.31 0.31 0.31 7.1091 7.1091 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 6.6091 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 5.9891 6.7991 6 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 13 20 20 21 21 22 23 24 25 26 27 28 29 33 34 5 6 22 24 23 25 26 27 28 29 30 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 493 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3980000000000000000000000000000000000000346881000000000000914000001F00100800000C14E1980F300E82C006008802204288000208002020000888800E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2R)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;formic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]ethanol;formic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>R</I>)-1-[(2<I>S</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-[[(2<I>R</I>)-2-[(2<I>R</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;formic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;formic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-1-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]ethanol;methanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2R)-6-fluorochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;formic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H25F2NO4.CH2O2/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;2-1-3/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H,(H,2,3)/t17-,18-,21-,22+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NHACEVQWPWRSIV-VCVZPGOSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.18064391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H27F2NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 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)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.18064391 32 4 4 0 0 0 0 0 2 -1