60160151 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 17 16 9 8 8 8 8 7 7 7 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 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 2 2 3 6 6 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 20 20 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 30 30 31 31 32 32 33 33 34 34 35 4 5 8 15 29 19 28 19 13 17 14 16 18 12 22 27 12 21 14 19 36 37 38 16 39 40 41 42 20 43 44 21 45 46 23 24 22 47 25 48 26 49 29 52 29 53 30 50 51 54 55 56 31 32 33 57 34 58 35 59 35 60 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 8 14 19 36 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 2.8991 4.5631 2 3.5882 4.1292 8.0778 6.9979 5.4641 5.9641 4.5547 6.172 5.3809 6.3651 6.5876 4.3406 4.9641 5.4641 6.398 7.1469 4.5981 5.8347 4.8351 3.732 4.5981 2.866 3.732 3.6133 8.2268 2.866 3.4347 2.4934 4.1976 2.3148 4.019 3.0776 6.2956 7.1462 6.9742 3.954 3.782 5.1021 4.4055 5.6762 6.0747 6.9014 6.8418 4.4558 3.732 5.135 2.9933 3.5087 2.3291 3.732 8.8399 8.3192 7.6137 2.0204 4.7812 1.7311 4.492 6.0903 -2.6565 -6.0903 -2.879 -3.5574 -2.9146 -4.2688 -3.0903 -0.8997 1.8173 1.7689 2.3806 -2.6565 -1.6815 -1.6815 -0.8997 -4.0903 0.0013 -3.28 -4.5903 0.8275 0.8574 -4.0903 -5.5903 -4.5903 -6.0903 2.1546 -1.9258 -5.5903 3.1386 3.4759 3.7852 4.4598 4.7691 5.1064 -3.2726 -1.9505 -1.1968 -1.1968 -1.9505 -0.2952 -0.6307 -4.673 -3.9827 -0.3607 0.4342 0.367 -3.4704 -5.9003 2.1515 1.5435 -4.2803 -6.7103 -2.0182 -1.3127 -1.8334 3.075 3.576 4.669 5.17 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 13 20 20 21 23 24 25 26 30 30 31 32 33 34 12 22 12 21 19 23 24 22 25 26 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 802 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB90044000000000000000000000000016000000030600000058000000001D000001F06084000000C2AC5DE2EBE8893080402AA0334F74C70C2040431970018D801B876880A602AC1D331952008628000D888071080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-[(4-chlorophenyl)methyl]-4-triazolyl]methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-[(4-fluorophenyl)methyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazepane-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(4-chlorobenzyl)triazol-4-yl]methyl]-2-(4-fluorobenzyl)-1,1-diketo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25ClFN5O4S/c1-34-23(31)22-16-28(10-11-35(32,33)30(22)13-18-4-8-20(25)9-5-18)14-21-15-29(27-26-21)12-17-2-6-19(24)7-3-17/h2-9,15,22H,10-14,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKOSMQBRNZNHTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.1299813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25ClFN5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=C(C=C2)F)CC3=CN(N=N3)CC4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=C(C=C2)F)CC3=CN(N=N3)CC4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.1299813 35 1 0 1 0 0 0 0 1 -1