3033579 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 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 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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 92 8 14 18 28 28 33 35 36 8 9 11 10 12 15 39 16 17 10 13 40 41 12 42 43 44 45 14 18 20 46 47 48 49 50 51 52 53 54 22 20 21 22 55 23 25 56 57 24 58 59 26 60 61 62 63 64 27 65 66 29 67 68 30 32 69 70 31 71 72 33 73 74 34 75 76 77 78 79 80 81 37 82 83 38 84 85 86 87 88 89 90 91 1 1 1 1 1 2 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 10 12 15 39 3 1 21 19 23 25 56 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 5.8092 10.1323 8.3839 6.652 5.8265 10.9983 11.0143 10.9983 10.1323 10.1163 11.9083 11.9164 9.2663 9.2663 11.0104 11.4983 11.9983 8.3723 7.4663 8.3723 6.6022 7.4663 5.7342 4.8702 6.606 4.0022 3.1381 7.5237 2.2702 7.5353 6.6751 1.4061 6.6867 0.5381 5.838 4.9547 4.9779 4.0945 11.5506 9.8982 9.5071 12.1129 12.52 12.5264 12.1299 11.6304 11.008 10.3904 10.9614 11.8083 12.0353 11.9983 12.6183 11.9983 8.3795 6.0664 6.9305 6.1309 5.3339 4.4734 5.2705 5.986 6.6084 7.226 4.3989 3.6018 2.7414 3.5385 2.6669 1.8698 8.1446 7.7541 6.0658 6.4563 1.0094 1.8064 7.296 6.9054 0.8461 0 0.2302 6.4473 6.0568 4.5507 5.3477 5.294 4.4445 4.6617 4.4107 3.5612 3.7784 6.8092 0 4.1708 7.2054 7.2254 10.7352 5.6708 7.7401 4.6708 6.1708 7.2123 6.1777 7.2193 5.6708 4.6708 8.7401 3.8048 4.6708 6.2055 4.65 4.1362 4.1467 5.6916 4.6433 4.14 3.1467 4.6367 4.1333 7.7154 4.63 8.7153 9.2253 4.1266 10.2252 4.6233 11.7352 10.2453 12.2451 10.7553 8.0511 7.7927 7.0968 5.5924 6.279 7.1085 7.8013 8.7425 9.3601 8.7377 3.4948 3.2679 4.1148 4.0508 4.6708 5.2908 3.5162 3.8346 6.0037 5.1198 5.1167 3.6635 3.6666 3.1443 2.5267 3.1491 5.1131 5.1101 3.6568 3.6599 5.1065 5.1034 8.6006 9.2954 9.34 8.6452 3.6502 3.6532 10.1105 10.8054 5.1614 4.9312 4.0852 11.6204 12.3153 9.775 9.7658 12.7785 12.5613 11.7118 11.2886 11.0714 10.2219 0 3 8 8 8 8 8 8 3 7 13 13 14 18 19 19 21 15 14 18 20 22 20 22 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3000040000000000000000000000000000000000304080000000000000910000001E00000000000D44C19804320E83000400880220D208000208002020000088010E08880C273284B11A863A20A5C01588A807A4E0FC0EC0000108000800008000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6,6,9-trimethyl-3-(1-methyloctyl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(diethylamino)butanoic acid (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl) ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6,6,9-trimethyl-3-nonan-2-yl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 4-(diethylamino)butanoate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(diethylamino)butyric acid [6,6,9-trimethyl-3-(1-methyloctyl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H53NO3.ClH/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26;/h22-25H,8-21H2,1-7H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DJCHJIBHIQYSLK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 547.3792223 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H54ClNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC(C)C1=CC2=C(C3=C(CCC(C3)C)C(O2)(C)C)C(=C1)OC(=O)CCCN(CC)CC.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC(C)C1=CC2=C(C3=C(CCC(C3)C)C(O2)(C)C)C(=C1)OC(=O)CCCN(CC)CC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 547.3792223 38 2 0 2 0 0 0 0 2 -1