2999254 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 16 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 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 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 21 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 23 25 10 44 19 20 19 22 21 22 26 13 14 15 19 13 16 17 14 16 18 30 15 17 18 31 32 33 34 35 36 37 38 39 40 41 42 43 22 45 46 23 24 47 48 49 25 50 51 52 53 27 54 55 28 29 56 57 58 59 60 61 62 2 2 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 1 1 1 11 14 16 18 30 3 1 12 15 17 18 31 3 1 21 8 23 24 47 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 10.8853 3.673 6.1822 4.9575 8.1141 11.8512 10.9376 8.5624 4.5092 3.673 2.8368 2.9819 4.5092 3.673 3.8876 2.8368 2.9819 2 5.2163 6.8893 9.5283 7.8553 9.8866 10.3054 11.1441 8.3036 9.0107 8.7519 9.9766 3.3444 2.8478 5.1198 4.7212 3.303 4.043 3.5782 4.4127 2.6247 2.2262 2.6383 2.3885 1.5188 1.8068 3.1361 6.3815 7.1514 9.3994 9.9836 9.2878 9.8671 10.6956 11.4256 11.7229 7.7416 7.948 9.4491 8.153 8.5914 9.3508 10.1371 10.5755 9.8161 0.2786 3.1904 0.2939 -0.9309 0.8115 0.5374 1.2772 -0.8615 0.7421 2.1904 0.7421 0.307 1.7077 0.4394 -0.1698 1.7077 1.3523 0.2594 0.035 -0.4132 -0.6027 -0.1544 0.3309 -1.232 -0.6873 -1.8274 -2.5345 -3.5004 -2.2757 1.0982 -0.2983 1.6 2.2903 -0.0582 -0.0582 -0.707 -0.4993 2.2903 1.6 1.8684 1.1728 0.6503 -0.3298 3.5004 -0.7689 -0.9751 -1.2091 0.9433 0.4914 -1.6704 -1.7138 -1.2397 -0.4651 -1.5654 -2.3353 -2.9729 -3.34 -4.0993 -3.6609 -2.8746 -2.1152 -1.6768 3 3 3 11 12 21 18 18 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 772 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A38004000000000000000000000000001200000003060C1800000000000000000001E04000800000F6CE5C00682080300060A080001901872400000000010000001480000020012200004074000040600B00001CAC8F08F00000000000000000000060000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(1,1-dioxothiolan-3-yl)-isobutyl-amino]-2-oxo-ethyl] 3-hydroxyadamantane-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxy-1-adamantanecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-(2-methylpropyl)amino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[[1,1-bis(oxidanylidene)thiolan-3-yl]-(2-methylpropyl)amino]-2-oxidanylidene-ethyl] 3-oxidanyladamantane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-hydroxyadamantane-1-carboxylic acid [2-[(1,1-diketothiolan-3-yl)-isobutyl-amino]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H33NO6S/c1-14(2)10-22(17-3-4-29(26,27)12-17)18(23)11-28-19(24)20-6-15-5-16(7-20)9-21(25,8-15)13-20/h14-17,25H,3-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDNOOZGCWVHWPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.20285895 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H33NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.20285895 29 3 0 3 0 0 0 0 1 -1