56841698 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 17 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 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 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 36 37 37 37 92 19 20 19 38 91 38 21 22 23 8 9 10 19 11 12 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 17 50 51 18 52 53 18 54 55 56 57 58 59 21 60 61 62 63 24 64 65 25 66 67 68 69 70 71 72 73 27 29 30 74 28 75 76 33 34 77 78 79 80 81 82 32 35 36 37 38 83 35 84 36 85 86 87 88 89 90 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 32 31 37 38 83 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 0 7.0369 8.2106 8.4302 9.2962 5.0369 8.5369 9.303 7.6709 9.403 9.1293 10.2427 7.6709 9.403 9.8954 11.0087 8.5369 10.8351 8.0369 6.5369 5.5369 4.0369 5.5369 3.5369 5.0369 6.6981 7.5641 7.5641 6.6981 5.8321 7.5641 7.5641 6.6981 8.4302 6.6981 8.4302 6.6981 8.4302 8.7204 7.4589 7.0603 10.0135 9.615 8.8193 8.5467 9.9327 10.7176 7.0603 7.4589 9.615 10.0135 10.2054 9.4204 11.3187 11.5913 8.1384 8.9355 11.4551 10.9427 7.1195 6.4293 4.9543 5.6446 3.4543 4.1446 6.0119 6.0119 4.0739 3.2269 3 5.5739 4.7269 4.5 6.1612 7.7762 8.1747 6.0781 6.6981 7.3181 6.1421 5.2951 5.5221 7.5641 6.1612 8.9671 6.1612 8.9671 7.0081 6.1612 6.3881 8.9671 1 8.386 3.341 4.3258 16.962 15.462 5.073 2.475 3.1177 1.975 1.975 4.1025 2.7757 0.9749 0.9749 4.7453 3.4185 0.4749 4.4033 3.341 4.207 4.207 5.073 5.939 5.939 6.8051 10.962 11.462 12.462 9.962 11.462 14.462 15.462 12.962 12.962 13.962 13.962 15.962 15.962 3.3298 2.5576 1.8673 1.8673 2.5576 4.6395 3.8905 2.2388 2.3772 1.0826 0.3923 0.3923 1.0826 5.2823 5.1439 2.8816 3.6306 0 0 4.4033 5.0139 4.4191 4.8176 3.995 3.5964 4.861 4.4624 5.5405 6.3376 6.2491 6.476 5.629 7.1151 7.342 6.4951 10.652 10.8794 11.5697 9.962 9.342 9.962 11.9989 11.772 10.9251 16.082 12.652 12.652 14.272 14.272 16.4989 16.272 15.4251 17.272 8.386 8 8 8 8 3 8 8 28 28 31 31 32 33 34 33 34 35 36 37 35 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E38000400000000000000000000000000000000003060C0000000000000010000001E00000800000F00E19806320883000600880220D208000200002000000888010800880A203280151083600024C00198880788C8E08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate;2-(4-isobutylphenyl)propanoic acid;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-cyclohexyl-1-cyclohexanecarboxylic acid 2-(diethylamino)ethyl ester;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-cyclohexylcyclohexanecarboxylic acid 2-(diethylamino)ethyl ester;2-(4-isobutylphenyl)propionic acid;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H35NO2.C13H18O2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h17H,3-16H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NLQVBARZXALWGG-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 551.3741369 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H54ClNO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 551.3741369 38 1 0 1 0 0 0 0 3 1