60196288 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 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 20 9 9 8 8 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 -1 10 -1 2 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 46 46 47 47 48 48 49 49 50 50 50 51 51 51 52 52 53 53 54 54 55 55 56 56 57 57 60 60 60 61 61 61 58 59 40 102 41 103 56 108 57 109 62 62 63 63 20 26 21 27 16 17 20 64 18 19 21 65 17 66 67 68 69 19 70 71 72 73 22 23 24 30 25 31 28 32 29 33 28 34 29 35 36 37 38 74 39 75 46 47 48 49 42 76 43 77 44 78 45 79 40 80 41 81 50 82 51 83 44 84 45 85 86 87 52 88 53 89 54 90 55 91 56 92 93 57 94 95 58 96 58 97 59 98 59 99 60 100 61 101 62 104 105 63 106 107 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 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 1 1 1 2 1 2 2 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 40 4 38 50 82 3 1 41 5 51 39 83 2 1 56 6 60 50 100 2 1 57 7 61 51 101 2 1 30 22 74 38 80 40 2 1 31 23 75 39 81 41 2 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 13.3263 4.666 21.9865 8.1301 18.5224 9.8622 16.7904 12.4603 11.5942 14.1923 15.0583 4.666 21.9865 6.3981 20.2545 6.8981 7.3981 19.2545 19.7545 5.5321 21.1205 5.5321 21.1205 4.666 21.9865 3.8 22.8526 3.8 22.8526 6.3981 20.2545 4.666 21.9865 2.9061 23.7465 2.9061 23.7465 7.2641 19.3885 8.1301 18.5224 2 24.6526 2 24.6526 3.8 5.5321 22.8526 21.1205 8.9962 17.6564 3.8 5.5321 22.8526 21.1205 9.8622 16.7904 4.666 21.9865 10.7282 15.9244 11.5942 15.0583 6.5586 20.094 6.4231 7.373 7.9807 7.5058 19.1468 18.6719 19.2795 20.2294 6.3981 20.2545 2.9132 23.7393 2.9132 23.7393 7.2641 19.3885 7.5932 17.9855 1.4643 25.1883 1.4643 25.1883 3.2631 6.069 23.3895 20.5836 8.5976 9.3947 17.2579 18.0549 3.2631 6.069 23.3895 20.5836 9.3252 17.3273 8.6671 19.0594 10.3297 11.1267 15.5258 16.3229 10.3991 17.3273 -0.567 3.433 3.433 0.433 0.433 0.433 0.433 -1.067 0.433 -1.067 0.433 -2.567 -2.567 -2.567 -2.567 -3.433 -2.567 -2.567 -3.433 -2.067 -2.067 -1.067 -1.067 -0.567 -0.567 -2.067 -2.067 -1.067 -1.067 -0.567 -0.567 0.433 0.433 -2.6016 -2.6016 -0.5323 -0.5323 -1.067 -1.067 -0.567 -0.567 -2.0878 -2.0878 -1.0462 -1.0462 0.933 0.933 0.933 0.933 -1.067 -1.067 1.933 1.933 1.933 1.933 -0.567 -0.567 2.433 2.433 -1.067 -1.067 -0.567 -0.567 -1.9681 -1.9681 -3.8315 -3.8315 -2.779 -1.9564 -1.9564 -2.779 -3.8315 -3.8315 0.053 0.053 -3.2216 -3.2216 0.0876 0.0876 -1.687 -1.687 -0.257 -0.257 -2.3999 -2.3999 -0.7341 -0.7341 0.623 0.623 0.623 0.623 -1.5419 -1.5419 -1.5419 -1.5419 2.243 2.243 2.243 2.243 -0.257 -0.257 0.743 0.743 -1.5419 -1.5419 -1.5419 -1.5419 0.743 0.743 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 8 8 8 8 8 8 8 8 8 8 5 6 12 12 13 13 20 21 22 23 24 25 26 26 27 27 28 29 32 32 33 33 34 35 36 37 40 41 42 43 46 47 48 49 52 53 54 55 56 57 20 26 21 27 22 23 24 25 28 29 28 34 29 35 36 37 46 47 48 49 42 43 44 45 4 5 44 45 52 53 54 55 58 58 59 59 6 7 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3D800000080000000000000018300000000000003C78C1820000000000B1FE00001F00000800000D1CA19E0A30C8F2081200A80324F24C008280202102200898213064980834F6C0919184700865A000C8D80798ECC44E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;(<I>E</I>,3<I>R</I>,5<I>S</I>)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(<I>E</I>,3<I>R</I>)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-bis(oxidanyl)hept-6-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate;(E,3R)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t18?,19-;18-,19-;/m11./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RHGYHLPFVJEAOC-MPIQFQCGSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 880.2848136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C50H46CaF2N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 881.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/C(C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 187 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 880.2848136 63 4 3 1 2 2 0 0 3 -1