122116 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 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 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 2 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 21 21 22 22 23 23 26 26 26 27 27 28 28 28 29 29 30 31 31 31 32 32 32 33 33 34 34 35 35 36 37 37 37 15 23 26 24 27 24 25 64 25 34 37 15 17 50 10 11 12 15 13 38 39 14 40 41 16 42 43 14 44 45 46 47 23 24 48 18 19 49 21 51 52 22 53 54 21 22 25 55 56 57 58 59 60 61 34 62 63 30 35 29 30 31 32 36 65 33 66 67 33 68 69 70 71 73 74 36 72 75 76 77 78 2 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 16 12 23 24 48 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 5.6058 7.6686 8.5347 7.6686 2.1289 3.8231 8.5347 3.9116 5.0706 5.5706 4.0924 5.9366 4.9014 3.9879 4.8627 6.8026 3.7037 2.7526 4.4468 3.2879 2.5447 4.2389 6.8026 7.6686 3.08 7.6686 9.4007 11.1328 11.1328 10.2667 12.079 12.079 12.6626 8.5347 9.4007 10.2667 9.4007 6.0722 5.9854 3.4724 4.0276 5.5381 6.3351 5.403 4.5914 3.7963 3.3814 6.8026 3.243 3.4509 2.6664 2.133 5.0217 4.7754 3.7486 1.9699 2.2162 4.3252 4.8586 6.5906 6.192 7.4566 7.0581 2 10.2667 12.6164 11.8279 11.8279 12.6164 13.1235 13.1235 8.8638 8.7467 9.1453 10.2667 9.7107 9.9376 9.0907 -0.8397 2.3076 0.8076 -0.6924 -4.7012 -5.0613 4.8076 -0.4796 0.8076 1.6736 1.0155 0.3076 2.4168 2.01 -0.1705 0.8076 -1.4577 -1.7667 -2.1268 -3.414 -2.7449 -3.105 1.8076 0.3076 -4.3921 3.3076 0.3076 0.3076 -0.6924 0.8076 0.6123 -0.9971 -0.1924 3.8076 -0.6924 -1.1924 5.3076 1.3092 2.1344 1.0155 0.3989 -0.1673 -0.1673 2.7812 2.9537 2.5997 1.8811 0.1876 -1.0428 -0.0647 -1.1528 -1.7451 -2.3591 -1.601 -3.8289 -2.5126 -3.2706 -3.7189 -3.1266 2.3902 1.7 3.8902 3.2 -5.3076 1.4276 0.9216 1.1792 -1.564 -1.3063 -0.6071 0.2223 -1.0024 3.225 3.9153 -1.8124 4.7707 5.6176 5.8446 3 8 8 8 8 8 8 16 27 27 28 28 29 35 12 30 35 29 30 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 772 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000183000000306000000000000060010000001E00100800000F2CE19806320E82C00600880221D218000208002020000888810E08880D263684B11A867A20A5F6118AA80798DFF39FA0000100001000005000020000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-[3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-oxo-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[[1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentyl]-oxomethyl]amino]-1-cyclohexanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-[3-(2,3-dihydro-1<I>H</I>-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxidanylidene-propyl]cyclopentyl]carbonylamino]cyclohexane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-[3-indan-5-yloxy-3-keto-2-(2-methoxyethoxymethyl)propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZTWZVMIYIIVABD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 515.28830265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H41NO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 515.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 515.28830265 37 1 0 1 0 0 0 0 1 -1