mol stringlengths 19 139 | CID stringlengths 6 9 | Class int64 0 1 | Model stringclasses 3
values | pIC50 float64 2.54 9.52 | MW float64 138 933 | AlogP float64 -4.36 7.53 | HBA int64 0 9 | HBD int64 0 9 | RB int64 0 31 | HeavyAtomCount int64 10 66 | ChiralCenterCount int64 0 6 | ChiralCenterCountAllPossible int64 0 9 | RingCount int64 0 6 | PSA float64 36.9 386 | Estate float64 23.3 202 | MR float64 39.2 231 | Polar float64 19.7 104 | sLi_Key int64 0 0 | ssBe_Key int64 0 0 | ssssBem_Key int64 0 0 | sBH2_Key int64 0 0 | ssBH_Key int64 0 0 | sssB_Key int64 0 0 | ssssBm_Key int64 0 0 | sCH3_Key int64 0 1 | dCH2_Key int64 0 1 | ssCH2_Key int64 0 1 | tCH_Key int64 0 1 | dsCH_Key int64 0 1 | aaCH_Key int64 0 1 | sssCH_Key int64 0 1 | ddC_Key int64 0 0 | tsC_Key int64 0 1 | dssC_Key int64 0 1 | aasC_Key int64 0 1 | aaaC_Key int64 0 1 | ssssC_Key int64 0 1 | sNH3_Key int64 0 1 | sNH2_Key int64 0 1 | ssNH2_Key int64 0 1 | dNH_Key int64 0 1 | ssNH_Key int64 0 1 | aaNH_Key int64 0 1 | tN_Key int64 0 1 | sssNH_Key int64 0 1 | dsN_Key int64 0 1 | aaN_Key int64 0 1 | sssN_Key int64 0 1 | ddsN_Key int64 0 0 | aasN_Key int64 0 1 | ssssN_Key int64 0 0 | daaN_Key int64 0 0 | sOH_Key int64 0 1 | dO_Key int64 0 1 | ssO_Key int64 0 1 | aaO_Key int64 0 1 | aOm_Key int64 0 1 | sOm_Key int64 0 1 | sF_Key int64 0 1 | sSiH3_Key int64 0 0 | ssSiH2_Key int64 0 0 | sssSiH_Key int64 0 0 | ssssSi_Key int64 0 0 | sPH2_Key int64 0 0 | ssPH_Key int64 0 0 | sssP_Key int64 0 0 | dsssP_Key int64 0 0 | ddsP_Key int64 0 0 | sssssP_Key int64 0 0 | sSH_Key int64 0 0 | dS_Key int64 0 0 | ssS_Key int64 0 1 | aaS_Key int64 0 1 | dssS_Key int64 0 1 | ddssS_Key int64 0 1 | ssssssS_Key int64 0 0 | Sm_Key int64 0 0 | sCl_Key int64 0 1 | sGeH3_Key int64 0 0 | ssGeH2_Key int64 0 0 | sssGeH_Key int64 0 0 | ssssGe_Key int64 0 0 | sAsH2_Key int64 0 0 | ssAsH_Key int64 0 0 | sssAs_Key int64 0 0 | dsssAs_Key int64 0 0 | ddsAs_Key int64 0 0 | sssssAs_Key int64 0 0 | sSeH_Key int64 0 0 | dSe_Key int64 0 0 | ssSe_Key int64 0 0 | aaSe_Key int64 0 0 | dssSe_Key int64 0 0 | ssssssSe_Key int64 0 0 | ddssSe_Key int64 0 0 | sBr_Key int64 0 1 | sSnH3_Key int64 0 0 | ssSnH2_Key int64 0 0 | sssSnH_Key int64 0 0 | ssssSn_Key int64 0 0 | sI_Key int64 0 1 | sPbH3_Key int64 0 0 | ssPbH2_Key int64 0 0 | sssPbH_Key int64 0 0 | ssssPb_Key int64 0 0 | sLi_Cnt int64 0 0 | ssBe_Cnt int64 0 0 | ssssBem_Cnt int64 0 0 | sBH2_Cnt int64 0 0 | ssBH_Cnt int64 0 0 | sssB_Cnt int64 0 0 | ssssBm_Cnt int64 0 0 | sCH3_Cnt int64 0 10 | dCH2_Cnt int64 0 1 | ssCH2_Cnt int64 0 17 | tCH_Cnt int64 0 1 | dsCH_Cnt int64 0 4 | aaCH_Cnt int64 0 18 | sssCH_Cnt int64 0 12 | ddC_Cnt int64 0 0 | tsC_Cnt int64 0 2 | dssC_Cnt int64 0 10 | aasC_Cnt int64 0 10 | aaaC_Cnt int64 0 2 | ssssC_Cnt int64 0 3 | sNH3_Cnt int64 0 1 | sNH2_Cnt int64 0 2 | ssNH2_Cnt int64 0 2 | dNH_Cnt int64 0 1 | ssNH_Cnt int64 0 6 | aaNH_Cnt int64 0 2 | tN_Cnt int64 0 2 | sssNH_Cnt int64 0 1 | dsN_Cnt int64 0 2 | aaN_Cnt int64 0 3 | sssN_Cnt int64 0 2 | ddsN_Cnt int64 0 0 | aasN_Cnt int64 0 1 | ssssN_Cnt int64 0 0 | daaN_Cnt int64 0 0 | sOH_Cnt int64 0 3 | dO_Cnt int64 0 7 | ssO_Cnt int64 0 4 | aaO_Cnt int64 0 1 | aOm_Cnt int64 0 4 | sOm_Cnt int64 0 4 | sF_Cnt int64 0 10 | sSiH3_Cnt int64 0 0 | ssSiH2_Cnt int64 0 0 | sssSiH_Cnt int64 0 0 | ssssSi_Cnt int64 0 0 | sPH2_Cnt int64 0 0 | ssPH_Cnt int64 0 0 | sssP_Cnt int64 0 0 | dsssP_Cnt int64 0 0 | ddsP_Cnt int64 0 0 | sssssP_Cnt int64 0 0 | sSH_Cnt int64 0 0 | dS_Cnt int64 0 0 | ssS_Cnt int64 0 1 | aaS_Cnt int64 0 1 | dssS_Cnt int64 0 1 | ddssS_Cnt int64 0 2 | ssssssS_Cnt int64 0 0 | Sm_Cnt int64 0 0 | sCl_Cnt int64 0 2 | sGeH3_Cnt int64 0 0 | ssGeH2_Cnt int64 0 0 | sssGeH_Cnt int64 0 0 | ssssGe_Cnt int64 0 0 | sAsH2_Cnt int64 0 0 | ssAsH_Cnt int64 0 0 | sssAs_Cnt int64 0 0 | dsssAs_Cnt int64 0 0 | ddsAs_Cnt int64 0 0 | sssssAs_Cnt int64 0 0 | sSeH_Cnt int64 0 0 | dSe_Cnt int64 0 0 | ssSe_Cnt int64 0 0 | aaSe_Cnt int64 0 0 | dssSe_Cnt int64 0 0 | ssssssSe_Cnt int64 0 0 | ddssSe_Cnt int64 0 0 | sBr_Cnt int64 0 1 | sSnH3_Cnt int64 0 0 | ssSnH2_Cnt int64 0 0 | sssSnH_Cnt int64 0 0 | ssssSn_Cnt int64 0 0 | sI_Cnt int64 0 1 | sPbH3_Cnt int64 0 0 | ssPbH2_Cnt int64 0 0 | sssPbH_Cnt int64 0 0 | ssssPb_Cnt int64 0 0 | sLi_Sum int64 0 0 | ssBe_Sum int64 0 0 | ssssBem_Sum int64 0 0 | sBH2_Sum int64 0 0 | ssBH_Sum int64 0 0 | sssB_Sum int64 0 0 | ssssBm_Sum int64 0 0 | sCH3_Sum float64 0 49.7 | dCH2_Sum int64 0 7 | ssCH2_Sum float64 -0.74 57.1 | tCH_Sum int64 0 8 | dsCH_Sum float64 0 17.6 | aaCH_Sum float64 0 66.3 | sssCH_Sum float64 -4.79 14.3 | ddC_Sum int64 0 0 | tsC_Sum float64 0 10.2 | dssC_Sum float64 -0.02 15.6 | aasC_Sum float64 0 20.2 | aaaC_Sum float64 0 5.2 | ssssC_Sum float64 -15.56 4.26 | sNH3_Sum float64 0 9.06 | sNH2_Sum float64 0 17.7 | ssNH2_Sum float64 0 11.3 | dNH_Sum int64 0 13 | ssNH_Sum float64 0 34.2 | aaNH_Sum float64 0 8.57 | tN_Sum float64 0 21.8 | sssNH_Sum int64 0 4 | dsN_Sum float64 0 14.9 | aaN_Sum float64 0 18 | sssN_Sum float64 0 8.57 | ddsN_Sum int64 0 0 | aasN_Sum float64 0 4.37 | ssssN_Sum int64 0 0 | daaN_Sum int64 0 0 | sOH_Sum float64 0 51.3 | dO_Sum float64 0 131 | ssO_Sum float64 0 35.7 | aaO_Sum float64 0 9.71 | aOm_Sum float64 0 60.5 | sOm_Sum float64 0 82.2 | sF_Sum float64 0 150 | sSiH3_Sum int64 0 0 | ssSiH2_Sum int64 0 0 | sssSiH_Sum int64 0 0 | ssssSi_Sum int64 0 0 | sPH2_Sum int64 0 0 | ssPH_Sum int64 0 0 | sssP_Sum int64 0 0 | dsssP_Sum int64 0 0 | ddsP_Sum int64 0 0 | sssssP_Sum int64 0 0 | sSH_Sum int64 0 0 | dS_Sum int64 0 0 | ssS_Sum float64 0 4.02 | aaS_Sum float64 0 3.71 | dssS_Sum float64 -0.15 0.28 | ddssS_Sum float64 -6.37 0 | ssssssS_Sum int64 0 0 | Sm_Sum int64 0 0 | sCl_Sum float64 0 16 | sGeH3_Sum int64 0 0 | ssGeH2_Sum int64 0 0 | sssGeH_Sum int64 0 0 | ssssGe_Sum int64 0 0 | sAsH2_Sum int64 0 0 | ssAsH_Sum int64 0 0 | sssAs_Sum int64 0 0 | dsssAs_Sum int64 0 0 | ddsAs_Sum int64 0 0 | sssssAs_Sum int64 0 0 | sSeH_Sum int64 0 0 | dSe_Sum int64 0 0 | ssSe_Sum int64 0 0 | aaSe_Sum int64 0 0 | dssSe_Sum int64 0 0 | ssssssSe_Sum int64 0 0 | ddssSe_Sum int64 0 0 | sBr_Sum int64 0 5 | sSnH3_Sum int64 0 0 | ssSnH2_Sum int64 0 0 | sssSnH_Sum int64 0 0 | ssssSn_Sum int64 0 0 | sI_Sum float64 0 3.8 | sPbH3_Sum int64 0 0 | ssPbH2_Sum int64 0 0 | sssPbH_Sum int64 0 0 | ssssPb_Sum int64 0 0 | sLi_Avg int64 0 0 | ssBe_Avg int64 0 0 | ssssBem_Avg int64 0 0 | sBH2_Avg int64 0 0 | ssBH_Avg int64 0 0 | sssB_Avg int64 0 0 | ssssBm_Avg int64 0 0 | sCH3_Avg float64 0 5.29 | dCH2_Avg int64 0 7 | ssCH2_Avg float64 -0.37 3.56 | tCH_Avg int64 0 8 | dsCH_Avg float64 0 4.43 | aaCH_Avg float64 0 4.35 | sssCH_Avg float64 -3.57 2.87 | ddC_Avg int64 0 0 | tsC_Avg float64 0 5.1 | dssC_Avg float64 -0.01 2.81 | aasC_Avg float64 0 3.29 | aaaC_Avg float64 0 2.6 | ssssC_Avg float64 -5.44 2.34 | sNH3_Avg float64 0 9.06 | sNH2_Avg float64 0 11 | ssNH2_Avg float64 0 5.94 | dNH_Avg int64 0 13 | ssNH_Avg float64 0 6.98 | aaNH_Avg float64 0 5.52 | tN_Avg float64 0 12.9 | sssNH_Avg int64 0 4 | dsN_Avg float64 0 7.78 | aaN_Avg float64 0 8.15 | sssN_Avg float64 0 5.46 | ddsN_Avg int64 0 0 | aasN_Avg float64 0 4.37 | ssssN_Avg int64 0 0 | daaN_Avg int64 0 0 | sOH_Avg float64 0 19.4 | dO_Avg float64 0 21.2 | ssO_Avg float64 0 10.2 | aaO_Avg float64 0 9.71 | aOm_Avg float64 0 15.2 | sOm_Avg float64 0 21.7 | sF_Avg float64 0 20.9 | sSiH3_Avg int64 0 0 | ssSiH2_Avg int64 0 0 | sssSiH_Avg int64 0 0 | ssssSi_Avg int64 0 0 | sPH2_Avg int64 0 0 | ssPH_Avg int64 0 0 | sssP_Avg int64 0 0 | dsssP_Avg int64 0 0 | ddsP_Avg int64 0 0 | sssssP_Avg int64 0 0 | sSH_Avg int64 0 0 | dS_Avg int64 0 0 | ssS_Avg float64 0 4.02 | aaS_Avg float64 0 3.71 | dssS_Avg float64 -0.15 0.28 | ddssS_Avg float64 -3.78 0 | ssssssS_Avg int64 0 0 | Sm_Avg int64 0 0 | sCl_Avg float64 0 8.45 | sGeH3_Avg int64 0 0 | ssGeH2_Avg int64 0 0 | sssGeH_Avg int64 0 0 | ssssGe_Avg int64 0 0 | sAsH2_Avg int64 0 0 | ssAsH_Avg int64 0 0 | sssAs_Avg int64 0 0 | dsssAs_Avg int64 0 0 | ddsAs_Avg int64 0 0 | sssssAs_Avg int64 0 0 | sSeH_Avg int64 0 0 | dSe_Avg int64 0 0 | ssSe_Avg int64 0 0 | aaSe_Avg int64 0 0 | dssSe_Avg int64 0 0 | ssssssSe_Avg int64 0 0 | ddssSe_Avg int64 0 0 | sBr_Avg int64 0 5 | sSnH3_Avg int64 0 0 | ssSnH2_Avg int64 0 0 | sssSnH_Avg int64 0 0 | ssssSn_Avg int64 0 0 | sI_Avg float64 0 3.8 | sPbH3_Avg int64 0 0 | ssPbH2_Avg int64 0 0 | sssPbH_Avg int64 0 0 | ssssPb_Avg int64 0 0 | First Zagreb (ZM1) int64 44 314 | First Zagreb index by valence vertex degrees (ZM1V) float64 105 1k | Second Zagreb (ZM2) int64 47 357 | Second Zagreb index by valence vertex degrees (ZM2V) float64 102 808 | Polarity (Pol) int64 10 97 | Narumi Simple Topological (NST) float64 6.36 41.7 | Narumi Harmonic Topological (NHT) float64 1.57 2.16 | Narumi Geometric Topological (NGT) float64 1.75 2.23 | Total structure connectivity (TSC) float64 0.15 0.4 | Wiener (W) int64 127 24.3k | Mean Wiener (MW) float64 2.6 11.3 | Xu (Xu) float64 10.2 53.8 | Quadratic (QIndex) int64 5 37 | Radial centric (RC) float64 1.82 3.9 | Mean Square Distance Balaban (MSDB) float64 0.17 0.34 | Superpendentic (SP) float64 8.77 152,394B | Harary (Har) float64 22.1 339 | Log of product of row sums (LPRS) float64 32.1 434 | Pogliani (Pog) float64 21.5 151 | Schultz Molecular Topological (SMT) int64 529 95.3k | Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 176k | Mean Distance Degree Deviation (MDDD) float64 3.45 123 | Ramification (Ram) int64 2 23 | Gutman Molecular Topological (GMT) int64 452 92.6k | Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 314k | Average vertex distance degree (AVDD) float64 25.4 736 | Unipolarity (UP) int64 19 528 | Centralization (CENT) int64 64 13.8k | Variation (VAR) int64 15 536 | Molecular electrotopological variation (MEV) float64 7.3 160 | Maximal electrotopological positive variation (MEPV) float64 1.62 7.76 | Maximal electrotopological negative variation (MENV) float64 1.12 7.17 | Eccentric connectivity (ECCc) int64 102 3k | Eccentricity (ECC) int64 51 1.52k | Average eccentricity (AECC) float64 4.64 23 | Eccentric (DECC) float64 0.76 3.4 | Valence connectivity index chi-0 (vX0) float64 5.63 38.5 | Valence connectivity index chi-1 (vX1) float64 3.16 21.9 | Valence connectivity index chi-2 (vX2) float64 2.27 17.7 | Valence connectivity index chi-3 (vX3) float64 1.4 11 | Valence connectivity index chi-4 (vX4) float64 0.87 7.88 | Valence connectivity index chi-5 (vX5) float64 0.39 5.23 | Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66 | Average valence connectivity index chi-1 (AvX1) float64 0.26 0.39 | Average valence connectivity index chi-2 (AvX2) float64 0.13 0.25 | Average valence connectivity index chi-3 (AvX3) float64 0.07 0.13 | Average valence connectivity index chi-4 (AvX4) float64 0.03 0.08 | Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05 | Quasi Wiener (QW) float64 94.8 24.1k | First Mohar (FM) float64 -114.95 723 | Second Mohar (SM) float64 1.28 11.6 | Spanning tree number (STN) int64 1 37.8k | Kier benzene-likeliness index (KBLI) float64 0.77 1.18 | Topological charge index of order 1 (TCI1) float64 2 18.5 | Topological charge index of order 2 (TCI2) float64 0.89 8 | Topological charge index of order 3 (TCI3) float64 0.25 5.04 | Topological charge index of order 4 (TCI4) float64 0.34 4.87 | Topological charge index of order 5 (TCI5) float64 0.15 3.12 | Topological charge index of order 6 (TCI6) float64 0 2.14 | Topological charge index of order 7 (TCI7) float64 0 2 | Topological charge index of order 8 (TCI8) float64 0 1.56 | Topological charge index of order 9 (TCI9) float64 0 1.05 | Topological charge index of order 10 (TCI10) float64 0 1 | Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4 | Mean topological charge index of order 2 (MTCI2) float64 0.05 0.13 | Mean topological charge index of order 3 (MTCI3) float64 0.03 0.09 | Mean topological charge index of order 4 (MTCI4) float64 0.02 0.06 | Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05 | Mean topological charge index of order 6 (MTCI6) float64 0 0.05 | Mean topological charge index of order 7 (MTCI7) float64 0 0.03 | Mean topological charge index of order 8 (MTCI8) float64 0 0.03 | Mean topological charge index of order 9 (MTCI9) float64 0 0.02 | Mean topological charge index of order 10 (MTCI10) float64 0 0.02 | Global topological charge (GTC) float64 0.3 0.74 | Hyper-distance-path index (HDPI) int64 296 197k | Reciprocal hyper-distance-path index (RHDPI) float64 16.7 157 | Square reciprocal distance sum (SRDS) float64 22.1 339 | Modified Randic connectivity (MRC) float64 29.9 199 | Balaban centric (BC) int64 0 249 | Lopping centric (LC) int64 0 2 | Kier Hall electronegativity (KHE) float64 5.67 42.3 | Sum of topological distances between N..N (STD(N N)) int64 0 272 | Sum of topological distances between N..O (STD(N O)) int64 0 1.24k | Sum of topological distances between N..S (STD(N S)) int64 0 55 | Sum of topological distances between N..P (STD(N P)) int64 0 0 | Sum of topological distances between N..F (STD(N F)) int64 0 248 | Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96 | Sum of topological distances between N..Br (STD(N Br)) int64 0 56 | Sum of topological distances between N..I (STD(N I)) int64 0 29 | Sum of topological distances between O..O (STD(O O)) int64 0 1.41k | Sum of topological distances between O..S (STD(O S)) int64 0 84 | Sum of topological distances between O..P (STD(O P)) int64 0 0 | Sum of topological distances between O..F (STD(O F)) int64 0 493 | Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128 | Sum of topological distances between O..Br (STD(O Br)) int64 0 39 | Sum of topological distances between O..I (STD(O I)) int64 0 34 | Sum of topological distances between S..S (STD(S S)) int64 0 6 | Sum of topological distances between S..P (STD(S P)) int64 0 0 | Sum of topological distances between S..F (STD(S F)) int64 0 97 | Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32 | Sum of topological distances between S..Br (STD(S Br)) int64 0 7 | Sum of topological distances between S..I (STD(S I)) int64 0 0 | Sum of topological distances between P..P (STD(P P)) int64 0 0 | Sum of topological distances between P..F (STD(P F)) int64 0 0 | Sum of topological distances between P..Cl (STD(P Cl)) int64 0 0 | Sum of topological distances between P..Br (STD(P Br)) int64 0 0 | Sum of topological distances between P..I (STD(P I)) int64 0 0 | Sum of topological distances between F..F (STD(F F)) int64 0 465 | Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64 | Sum of topological distances between F..Br (STD(F Br)) int64 0 33 | Sum of topological distances between F..I (STD(F I)) int64 0 26 | Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 12 | Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 30 | Sum of topological distances between Cl..I (STD(Cl I)) int64 0 12 | Sum of topological distances between Br..Br (STD(Br Br)) int64 0 0 | Sum of topological distances between Br..I (STD(Br I)) int64 0 0 | Sum of topological distances between I..I (STD(I I)) int64 0 0 | Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 22.2k | Wiener-type index from electronegativity weighted distance matrix (Whete) float64 94 22.2k | Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 22.2k | Wiener-type index from van der waals weighted distance matrix (Whetv) float64 116 28.9k | Wiener-type index from polarizability weighted distance matrix (Whetp) float64 119 30.6k | Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.26 5.91 | Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.25 5.84 | Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.26 5.91 | Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 1.04 4.61 | Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.99 4.39 | Topological diameter (TD) int64 6 30 | Topological radius (TR) int64 3 15 | Petitjean 2D shape (PJ2DS) float64 0.75 1 | Balaban distance connectivity index (J) float64 1.06 5.41 | Solvation connectivity index chi-0 (SCIX0) float64 7.4 50.4 | Solvation connectivity index chi-1 (SCIX1) float64 4.83 30.7 | Solvation connectivity index chi-2 (SCIX2) float64 3.91 29.1 | Solvation connectivity index chi-3 (SCIX3) float64 2.83 21.8 | Solvation connectivity index chi-4 (SCIX4) float64 2.03 16.6 | Solvation connectivity index chi-5 (SCIX5) float64 1.18 11.6 | Connectivity index chi-0 (CIX0) float64 7.4 50.4 | Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 30.7 | Connectivity index chi-2 (CIX2) float64 3.91 29 | Connectivity index chi-3 (CIX3) float64 2.83 21 | Connectivity index chi-4 (CIX4) float64 2.03 16.2 | Connectivity index chi-5 (CIX5) float64 1.18 11.1 | Average connectivity index chi-0 (ACIX0) float64 0.68 0.78 | Average connectivity index chi-1 (ACIX1) float64 0.41 0.48 | Average connectivity index chi-2 (ACIX2) float64 0.25 0.34 | Average connectivity index chi-3 (ACIX3) float64 0.15 0.22 | Average connectivity index chi-4 (ACIX4) float64 0.09 0.14 | Average connectivity index chi-5 (ACIX5) float64 0.05 0.11 | reciprocal distance Randic-type index (RDR) float64 2.2 6.26 | reciprocal distance square Randic-type index (RDSR) float64 46 720 | 1-path Kier alpha-modified shape index (KAMS1) float64 8.07 64 | 2-path Kier alpha-modified shape index (KAMS2) float64 3.07 33.6 | 3-path Kier alpha-modified shape index (KAMS3) float64 4 28.6 | Kier flexibility (KF) float64 2.25 32.6 | path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63 | path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39 | path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23 | path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14 | E-state topological parameter (ETP) float64 23.3 194 | Ring Count 3 (RNGCNT3) int64 0 2 | Ring Count 4 (RNGCNT4) int64 0 1 | Ring Count 5 (RNGCNT5) int64 0 2 | Ring Count 6 (RNGCNT6) int64 0 5 | Ring Count 7 (RNGCNT7) int64 0 1 | Ring Count 8 (RNGCNT8) int64 0 0 | Ring Count 9 (RNGCNT9) int64 0 0 | Ring Count 10 (RNGCNT10) int64 0 0 | Ring Count 11 (RNGCNT11) int64 0 0 | Ring Count 12 (RNGCNT12) int64 0 0 | Ring Count 13 (RNGCNT13) int64 0 0 | Ring Count 14 (RNGCNT14) int64 0 0 | Ring Count 15 (RNGCNT15) int64 0 1 | Ring Count 16 (RNGCNT16) int64 0 1 | Ring Count 17 (RNGCNT17) int64 0 0 | Ring Count 18 (RNGCNT18) int64 0 0 | Ring Count 19 (RNGCNT19) int64 0 0 | Ring Count 20 (RNGCNT20) int64 0 0 | Atom Count (ATMCNT) int64 10 66 | Bond Count (BNDCNT) int64 10 66 | Atoms in Ring System (ATMRNGCNT) int64 0 32 | Bonds in Ring System (BNDRNGCNT) int64 0 34 | Cyclomatic number (CYCLONUM) int64 0 6 | Number of ring systems (NRS) int64 -1 5 | Normalized number of ring systems (NNRS) float64 -0.25 1 | Ring Fusion degree (RFD) float64 -4 5 | Ring perimeter (RNGPERM) int64 0 66 | Ring bridge count (RNGBDGE) int64 -32 0 | Molecule cyclized degree (MCD) float64 0 0.96 | Ring Fusion density (RFDELTA) float64 -2.67 0 | Ring complexity index (RCI) float64 -0.06 0.21 | Van der Waals surface area (VSA) float64 163 1.29k | MR1 (MR1) float64 -3.5 108 | MR2 (MR2) int64 0 0 | MR3 (MR3) int64 0 0 | MR4 (MR4) int64 0 0 | MR5 (MR5) int64 0 0 | MR6 (MR6) int64 0 0 | MR7 (MR7) int64 0 0 | MR8 (MR8) float64 163 1.18k | ALOGP1 (ALOGP1) float64 0 257 | ALOGP2 (ALOGP2) float64 -5.54 171 | ALOGP3 (ALOGP3) float64 20.1 379 | ALOGP4 (ALOGP4) float64 -3.15 62 | ALOGP5 (ALOGP5) float64 0 116 | ALOGP6 (ALOGP6) float64 0 78.1 | ALOGP7 (ALOGP7) float64 0 76.8 | ALOGP8 (ALOGP8) float64 0 28.7 | ALOGP9 (ALOGP9) float64 -0.82 53.3 | ALOGP10 (ALOGP10) float64 59.2 613 | PEOE1 (PEOE1) float64 -3.8 196 | PEOE2 (PEOE2) float64 0 145 | PEOE3 (PEOE3) float64 0 116 | PEOE4 (PEOE4) float64 -0.3 123 | PEOE5 (PEOE5) float64 -1.24 94.8 | PEOE6 (PEOE6) float64 0 160 | PEOE7 (PEOE7) float64 4.45 124 | PEOE8 (PEOE8) float64 1.92 507 | PEOE9 (PEOE9) float64 0 379 | PEOE10 (PEOE10) float64 -2.22 91.2 | PEOE11 (PEOE11) float64 -7.29 29.8 | PEOE12 (PEOE12) float64 -6.11 48.1 | PEOE13 (PEOE13) float64 -7.38 16.4 | PEOE14 (PEOE14) float64 -1.27 61.7 | canvasUID int64 2 1.55k |
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Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_42 | 1 | Train | 7.853872 | 433.3988 | 5.0799 | 3 | 0 | 7 | 31 | 1 | 1 | 3 | 67.919998 | 91.251999 | 99.470001 | 46.867001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 7 | 1 | 0 | 2 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4608 | 0 | 4.4589 | 0 | 0 | 19.0278 | -2.3552 | 0 | 8.1715 | 1.4851 | 4.8297 | 0 | -0.8209 | 0 | 9.0859 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0407 | 0 | 2.5343 | 0 | 0 | 0 | 0 | 0 | 16.0634 | 5.8658 | 0 | 0 | 0 | 62.912102 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4608 | 0 | 1.4863 | 0 | 0 | 2.7183 | -2.3552 | 0 | 4.0858 | 0.7426 | 0.9659 | 0 | -0.8209 | 0 | 9.0859 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0407 | 0 | 2.5343 | 0 | 0 | 0 | 0 | 0 | 16.0634 | 5.8658 | 0 | 0 | 0 | 15.728 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 572 | 191 | 482 | 53 | 20.977865 | 1.797102 | 1.967385 | 0.218333 | 2,698 | 5.802151 | 28.752415 | 21 | 2.945142 | 0.218266 | 3,886.1509 | 126.11301 | 159.03659 | 71.5 | 11,085 | 22,664 | 35.494278 | 11 | 10,932 | 45,304 | 174.06451 | 113 | 1,893 | 171 | 60.284447 | 6.29786 | 4.330233 | 754 | 366 | 11.806452 | 1.735692 | 16.540255 | 9.3299 | 6.736401 | 4.77991 | 3.120728 | 1.931245 | 0.533557 | 0.282724 | 0.143328 | 0.074686 | 0.038528 | 0.019707 | 2,195.0667 | 119.20198 | 3.795643 | 180 | 0.848173 | 7.5 | 4.666667 | 3.298611 | 2.175556 | 1.514445 | 1.137914 | 0.778699 | 0.424304 | 0.356574 | 0.168658 | 0.227273 | 0.099291 | 0.062238 | 0.041048 | 0.028574 | 0.024211 | 0.01854 | 0.011166 | 0.011143 | 0.006746 | 0.523484 | 11,650 | 72.82399 | 126.11301 | 95.082771 | 0 | 0 | 19.25 | 6 | 30 | 0 | 0 | 108 | 0 | 0 | 0 | 7 | 0 | 0 | 64 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 66 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,102.2976 | 2,105.5754 | 2,098.4011 | 2,695.5874 | 2,868.3718 | 2.217193 | 2.214479 | 2.220102 | 1.802154 | 1.713278 | 16 | 8 | 1 | 1.734051 | 22.595648 | 14.789766 | 13.385446 | 11.172125 | 8.791266 | 6.475043 | 22.595648 | 14.789766 | 13.385446 | 11.172125 | 8.791266 | 6.275059 | 0.728892 | 0.448175 | 0.284797 | 0.174564 | 0.108534 | 0.067474 | 3.965184 | 283.4093 | 25.388872 | 11.26121 | 8.241395 | 9.222884 | 0.580167 | 0.340928 | 0.182801 | 0.104193 | 91.25 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 479.16974 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 450.79395 | 40.797089 | 53.953518 | 56.947674 | 9.751966 | 52.503624 | 10.745362 | 0 | 28.375778 | 17.775217 | 208.3195 | 0 | 58.561817 | 27.482035 | 36.484203 | 14.038015 | 25.739992 | 47.347267 | 90.487183 | 124.09721 | 36.709339 | 3.271739 | 7.98017 | 0 | 6.970751 | 42 |
FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_403 | 1 | Test | 8 | 387.3551 | 4.097 | 3 | 0 | 5 | 28 | 1 | 1 | 3 | 67.919998 | 80.584999 | 89.885201 | 43.287998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4812 | 0 | 0.2139 | 0 | 0 | 23.312201 | -2.331 | 0 | 7.2242 | 1.5937 | 5.3704 | 0 | -0.6989 | 0 | 9.0291 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0312 | 0 | 2.5642 | 0 | 0 | 0 | 0 | 0 | 15.8651 | 5.8331 | 0 | 0 | 0 | 44.572201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4812 | 0 | 0.2139 | 0 | 0 | 2.914 | -2.331 | 0 | 3.6121 | 0.7969 | 1.3426 | 0 | -0.6989 | 0 | 9.0291 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0312 | 0 | 2.5642 | 0 | 0 | 0 | 0 | 0 | 15.8651 | 5.8331 | 0 | 0 | 0 | 14.8574 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 146 | 508 | 175 | 439 | 48 | 19.186106 | 1.816216 | 1.984205 | 0.2283 | 1,983 | 5.246032 | 26.206165 | 20 | 2.783389 | 0.217632 | 1,129.8309 | 110.24531 | 137.91562 | 64 | 8,223 | 16,861 | 27.852041 | 10 | 8,115 | 33,731 | 141.64285 | 91 | 1,418 | 128 | 47.225819 | 6.110674 | 4.293073 | 593 | 287 | 10.25 | 1.607143 | 14.825427 | 8.224252 | 5.963675 | 4.317196 | 2.919152 | 1.782828 | 0.52948 | 0.274142 | 0.13869 | 0.073173 | 0.03841 | 0.019592 | 1,580.4667 | 94.711754 | 3.2229 | 180 | 0.822425 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.566008 | 0.379204 | 0.285324 | 0.090909 | 0.233333 | 0.093023 | 0.064815 | 0.039229 | 0.026372 | 0.023144 | 0.017688 | 0.013076 | 0.010974 | 0.005682 | 0.521654 | 7,759 | 65.431221 | 110.24531 | 85.75264 | 0 | 0 | 17 | 6 | 30 | 0 | 0 | 81 | 0 | 0 | 0 | 7 | 0 | 0 | 43 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,524.5178 | 1,526.926 | 1,521.9393 | 2,007.6368 | 2,143.0303 | 2.267148 | 2.264364 | 2.269742 | 1.802712 | 1.709217 | 14 | 7 | 1 | 1.758695 | 20.31119 | 13.379083 | 12.160554 | 10.129917 | 8.186192 | 5.96919 | 20.31119 | 13.379083 | 12.160554 | 10.129917 | 8.186192 | 5.769205 | 0.7254 | 0.445969 | 0.282804 | 0.171694 | 0.107713 | 0.067084 | 3.715016 | 249.1873 | 22.507435 | 9.753987 | 7.237882 | 7.840616 | 0.580253 | 0.342752 | 0.191323 | 0.111432 | 80.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 30 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.607143 | -1.647059 | 0.176471 | 422.328 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 393.95221 | 31.898363 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 175.25189 | 0 | 40.543346 | 27.72529 | 36.484203 | 14.038015 | 34.319988 | 39.612499 | 46.657413 | 127.41508 | 37.30949 | 3.271739 | 7.98017 | 0 | 6.970751 | 403 |
FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_404 | 1 | Test | 8 | 401.38171 | 4.4182 | 3 | 0 | 6 | 29 | 1 | 1 | 3 | 67.919998 | 82.084999 | 94.652603 | 45.123001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.521 | 0 | 2.193 | 0 | 0 | 23.9466 | -2.3156 | 0 | 8.3014 | 1.6842 | 5.7106 | 0 | -0.6498 | 0 | 9.110601 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1215 | 0 | 2.6126 | 0 | 0 | 0 | 0 | 0 | 16.0376 | 5.8843 | 0 | 0 | 0 | 45.485901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.521 | 0 | 1.0965 | 0 | 0 | 2.9933 | -2.3156 | 0 | 4.1507 | 0.8421 | 1.4276 | 0 | -0.6498 | 0 | 9.110601 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1215 | 0 | 2.6126 | 0 | 0 | 0 | 0 | 0 | 16.0376 | 5.8843 | 0 | 0 | 0 | 15.162 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 512 | 179 | 443 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 66 | 9,217 | 18,509 | 30.846611 | 10 | 9,102 | 36,286 | 153.79311 | 99 | 1,589 | 148 | 48.256516 | 6.167409 | 4.289539 | 661 | 320 | 11.034483 | 1.633769 | 15.532534 | 8.724252 | 6.269027 | 4.469872 | 2.99549 | 1.840043 | 0.535605 | 0.281427 | 0.142478 | 0.074498 | 0.038902 | 0.02 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.844282 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 88.75264 | 0 | 0 | 17.5 | 6 | 30 | 0 | 0 | 84 | 0 | 0 | 0 | 7 | 0 | 0 | 45 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,727.3334 | 1,729.8331 | 1,724.66 | 2,229.4495 | 2,370.1018 | 2.221467 | 2.218955 | 2.223793 | 1.794707 | 1.707317 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05508 | 23.485882 | 10.423879 | 7.783682 | 8.441861 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 82.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 448.69223 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 420.31647 | 36.347725 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 197.16678 | 0 | 58.561817 | 9.706819 | 36.484203 | 14.038015 | 34.319988 | 42.897907 | 68.572296 | 134.85938 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 404 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO | BACE_405 | 1 | Test | 8 | 399.39069 | 3.4782 | 4 | 1 | 6 | 29 | 1 | 1 | 3 | 88.150002 | 80.084999 | 96.344704 | 45.851002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5468 | 0 | 3.1757 | 0 | 0 | 24.3036 | -2.3015 | 0 | 8.6758 | 1.7461 | 5.9061 | 0 | -0.6126 | 0 | 9.1482 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1663 | 0 | 2.643 | 0 | 0 | 0 | 0 | 13.1499 | 16.102699 | 5.9101 | 0 | 0 | 0 | 29.565901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5468 | 0 | 1.5878 | 0 | 0 | 3.038 | -2.3015 | 0 | 4.3379 | 0.873 | 1.4765 | 0 | -0.6126 | 0 | 9.1482 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1663 | 0 | 2.643 | 0 | 0 | 0 | 0 | 13.1499 | 16.102699 | 5.9101 | 0 | 0 | 0 | 14.7829 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 488 | 179 | 439 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 65.5 | 9,217 | 18,011 | 30.846611 | 10 | 9,102 | 34,266 | 153.79311 | 99 | 1,589 | 148 | 45.976917 | 6.183938 | 4.28065 | 661 | 320 | 11.034483 | 1.633769 | 15.601783 | 8.773218 | 6.303651 | 4.487185 | 3.004146 | 1.844371 | 0.537992 | 0.283007 | 0.143265 | 0.074786 | 0.039015 | 0.020048 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.849021 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 88.399086 | 0 | 0 | 17.25 | 6 | 60 | 0 | 0 | 54 | 0 | 0 | 0 | 30 | 0 | 0 | 52 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,729.6666 | 1,731.6532 | 1,727.9781 | 2,215.8357 | 2,343.0742 | 2.219446 | 2.217382 | 2.220914 | 1.802486 | 1.721341 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05508 | 23.54348 | 10.463674 | 7.816867 | 8.494871 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 80.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 454.89359 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 426.51782 | 35.740719 | 79.172012 | 65.136002 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 179.1483 | 16.638498 | 40.543346 | 9.706819 | 36.484203 | 14.038015 | 34.319988 | 42.897907 | 75.409569 | 127.41508 | 31.029167 | 3.271739 | 16.168497 | 0 | 6.970751 | 405 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO | BACE_406 | 1 | Test | 8 | 427.44379 | 4.3906 | 4 | 1 | 8 | 31 | 1 | 1 | 3 | 88.150002 | 83.084999 | 105.5467 | 49.521 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6017 | 0 | 9.4017 | 0 | 0 | 25.0569 | -2.2798 | 0 | 9.5367 | 1.8617 | 6.2714 | 0 | -0.5569 | 0 | 9.2663 | 0 | 0 | 0 | 0 | 0 | 0 | 6.287 | 0 | 2.7078 | 0 | 0 | 0 | 0 | 13.7273 | 16.3512 | 5.9872 | 0 | 0 | 0 | 29.8568 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6017 | 0 | 2.3504 | 0 | 0 | 3.1321 | -2.2798 | 0 | 4.7683 | 0.9309 | 1.5678 | 0 | -0.5569 | 0 | 9.2663 | 0 | 0 | 0 | 0 | 0 | 0 | 6.287 | 0 | 2.7078 | 0 | 0 | 0 | 0 | 13.7273 | 16.3512 | 5.9872 | 0 | 0 | 0 | 14.9284 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 158 | 496 | 187 | 447 | 51 | 21.265547 | 1.832512 | 1.985728 | 0.216851 | 2,812 | 6.047312 | 29.022411 | 20 | 3.035359 | 0.229514 | 2,036.9507 | 124.17592 | 160.26256 | 69.5 | 11,569 | 21,709 | 38.089489 | 10 | 11,452 | 39,624 | 181.41936 | 118 | 1,966 | 188 | 47.160782 | 6.26524 | 4.277449 | 808 | 391 | 12.612904 | 1.898023 | 17.015997 | 9.773218 | 7.010758 | 4.960271 | 3.273436 | 1.979016 | 0.548903 | 0.296158 | 0.152408 | 0.080004 | 0.041436 | 0.021053 | 2,325.0667 | 126.26157 | 4.294224 | 180 | 0.888474 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.411958 | 0.330949 | 0.172842 | 0.212121 | 0.086957 | 0.061002 | 0.036966 | 0.02485 | 0.02104 | 0.01572 | 0.01177 | 0.010029 | 0.006648 | 0.480455 | 12,796 | 71.777298 | 124.17592 | 94.399086 | 0 | 0 | 18.25 | 6 | 66 | 0 | 0 | 54 | 0 | 0 | 0 | 34 | 0 | 0 | 56 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,223.4644 | 2,225.5974 | 2,221.6565 | 2,746.4885 | 2,883.2869 | 2.104542 | 2.102876 | 2.105722 | 1.758997 | 1.689571 | 17 | 9 | 0.888889 | 1.665212 | 22.43251 | 14.879083 | 13.221214 | 10.879917 | 8.729959 | 6.288477 | 22.43251 | 14.879083 | 13.221214 | 10.879917 | 8.729959 | 6.088493 | 0.723629 | 0.450881 | 0.287418 | 0.175483 | 0.110506 | 0.06841 | 4.048278 | 278.18408 | 25.504347 | 11.841005 | 8.973033 | 9.741841 | 0.572486 | 0.333008 | 0.182789 | 0.103149 | 83.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 507.62207 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 479.24631 | 44.639442 | 79.172012 | 65.136002 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 222.97807 | 16.638498 | 40.543346 | 9.706819 | 36.484203 | 14.038015 | 34.319988 | 51.796631 | 119.23934 | 127.41508 | 31.029167 | 3.271739 | 16.168497 | 0 | 6.970751 | 406 |
Fc1ccc(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_407 | 1 | Test | 8 | 425.3768 | 3.8232 | 4 | 0 | 8 | 30 | 1 | 1 | 3 | 77.150002 | 89.751999 | 99.549301 | 45.16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 7 | 1 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4642 | 0 | 4.0396 | 0 | 0 | 19.075001 | -2.354 | 0 | 0 | 1.4931 | 4.7909 | 0 | -0.8199 | 0 | 9.0938 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0538 | 0 | 2.539 | 0 | 0 | 0 | 0 | 0 | 16.0874 | 13.5428 | 0 | 0 | 0 | 63.240898 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4642 | 0 | 1.3465 | 0 | 0 | 2.725 | -2.354 | 0 | 0 | 0.7465 | 0.9582 | 0 | -0.8199 | 0 | 9.0938 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0538 | 0 | 2.539 | 0 | 0 | 0 | 0 | 0 | 16.0874 | 6.7714 | 0 | 0 | 0 | 15.8102 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 156 | 576 | 187 | 478 | 52 | 20.284718 | 1.791045 | 1.966307 | 0.222032 | 2,414 | 5.549425 | 27.83107 | 21 | 2.830868 | 0.21489 | 3,070.5085 | 121.35217 | 151.58711 | 70.5 | 9,941 | 20,716 | 32.119999 | 11 | 9,793 | 42,167 | 160.93333 | 104 | 1,708 | 150 | 62.737377 | 6.173798 | 4.3344 | 684 | 332 | 11.066667 | 1.622222 | 15.948503 | 8.969146 | 6.483662 | 4.621821 | 3.037385 | 1.893232 | 0.531617 | 0.280286 | 0.140949 | 0.073362 | 0.037967 | 0.019518 | 1,939.3667 | 108.71594 | 3.469323 | 180 | 0.840857 | 7.5 | 4.666667 | 3.298611 | 2.175556 | 1.514445 | 1.137914 | 0.747449 | 0.411958 | 0.340949 | 0.152129 | 0.234375 | 0.101449 | 0.063435 | 0.041838 | 0.029124 | 0.024737 | 0.018686 | 0.01177 | 0.011365 | 0.006915 | 0.536779 | 9,945 | 70.685356 | 121.35217 | 92.991013 | 0 | 0 | 19.25 | 6 | 48 | 0 | 0 | 105 | 0 | 0 | 0 | 22 | 0 | 0 | 91 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 63 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,875.8988 | 1,879.41 | 1,872.2977 | 2,723.9302 | 2,946.0176 | 2.257224 | 2.253888 | 2.260235 | 1.637961 | 1.53194 | 15 | 8 | 0.875 | 1.762165 | 21.88854 | 14.289766 | 13.031892 | 10.922125 | 8.61449 | 6.340542 | 21.88854 | 14.289766 | 13.031892 | 10.922125 | 8.61449 | 6.140558 | 0.729618 | 0.446555 | 0.283302 | 0.173367 | 0.107681 | 0.066745 | 3.856257 | 273.4971 | 24.407978 | 10.587288 | 7.69983 | 8.61381 | 0.582839 | 0.343959 | 0.185329 | 0.106701 | 89.75 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 467.69562 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 467.69562 | 44.348953 | 53.953518 | 56.947674 | 19.503931 | 51.036274 | 15.810551 | 0 | 0 | 17.775217 | 208.3195 | 9.751966 | 58.561817 | 27.482035 | 36.484203 | 0 | 25.739992 | 44.061863 | 67.104942 | 138.51161 | 36.094353 | 8.951914 | 7.98017 | 0 | 6.970751 | 407 |
FC(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_408 | 1 | Test | 8 | 425.3768 | 3.9234 | 4 | 0 | 8 | 30 | 1 | 1 | 3 | 77.150002 | 89.917999 | 98.879501 | 45.16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 8 | 2 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5036 | 0 | 2.394 | 0 | 0 | 23.7178 | -3.8534 | 0 | 0 | 1.6229 | 5.4588 | 0 | -0.7071 | 0 | 9.1332 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1299 | 0 | 2.5928 | 0 | 0 | 0 | 0 | 0 | 16.141199 | 13.7192 | 0 | 0 | 0 | 61.207901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5036 | 0 | 1.197 | 0 | 0 | 2.9647 | -1.9267 | 0 | 0 | 0.8115 | 1.3647 | 0 | -0.7071 | 0 | 9.1332 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1299 | 0 | 2.5928 | 0 | 0 | 0 | 0 | 0 | 16.141199 | 6.8596 | 0 | 0 | 0 | 15.302 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 156 | 574 | 185 | 473 | 50 | 20.284718 | 1.791045 | 1.966307 | 0.222032 | 2,479 | 5.698851 | 27.991613 | 21 | 2.814527 | 0.221794 | 3,161.8672 | 120.17404 | 152.36615 | 70.5 | 10,219 | 21,487 | 33.471111 | 11 | 10,093 | 44,215 | 165.26666 | 107 | 1,748 | 142 | 59.505821 | 6.156028 | 4.319638 | 690 | 335 | 11.166667 | 1.755556 | 15.896096 | 8.94092 | 6.503517 | 4.593918 | 3.038478 | 1.856666 | 0.52987 | 0.279404 | 0.141381 | 0.07531 | 0.038955 | 0.019964 | 2,020.2 | 113.24725 | 3.820951 | 180 | 0.838211 | 8 | 4.222222 | 3.236111 | 1.922222 | 1.403333 | 0.966576 | 0.604202 | 0.444712 | 0.365324 | 0.230083 | 0.25 | 0.091787 | 0.064722 | 0.037691 | 0.027516 | 0.021968 | 0.016783 | 0.013476 | 0.011416 | 0.008849 | 0.53536 | 10,548 | 70.078697 | 120.17404 | 92.467331 | 0 | 0 | 19.25 | 6 | 48 | 0 | 0 | 114 | 0 | 0 | 0 | 22 | 0 | 0 | 98 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 64 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,938.5654 | 1,942.1368 | 1,934.9934 | 2,834.7209 | 3,066.4646 | 2.184226 | 2.181073 | 2.186926 | 1.570287 | 1.467863 | 15 | 8 | 0.875 | 1.715143 | 21.88854 | 14.234925 | 13.343076 | 10.557837 | 8.508167 | 6.082883 | 21.88854 | 14.234925 | 13.343076 | 10.557837 | 8.508167 | 5.882899 | 0.729618 | 0.444841 | 0.290067 | 0.173079 | 0.109079 | 0.066851 | 3.893877 | 270.35693 | 24.407978 | 10.587288 | 8.331165 | 8.61381 | 0.586569 | 0.332099 | 0.180051 | 0.102406 | 89.916664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 467.78195 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 467.78195 | 36.904675 | 67.116348 | 56.947674 | 19.503931 | 51.036274 | 10.130377 | 36.036945 | 0 | 0 | 190.10574 | 9.751966 | 40.543346 | 45.743763 | 36.484203 | 0 | 34.319988 | 39.612499 | 71.554306 | 124.97979 | 41.986607 | 3.271739 | 12.563008 | 0 | 6.970751 | 408 |
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_431 | 1 | Test | 7.920819 | 417.3811 | 3.771 | 4 | 0 | 6 | 30 | 1 | 1 | 3 | 77.150002 | 85.751999 | 96.544899 | 45.759998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 7 | 1 | 0 | 2 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8654 | 0 | 1.3557 | 0 | 0 | 18.9821 | -2.3482 | 0 | 7.8028 | 1.4921 | 4.803 | 0 | -0.8092 | 0 | 9.0576 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0172 | 0 | 2.5326 | 0 | 0 | 0 | 0 | 0 | 15.9791 | 13.0545 | 0 | 0 | 0 | 46.291801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4327 | 0 | 1.3557 | 0 | 0 | 2.7117 | -2.3482 | 0 | 3.9014 | 0.746 | 0.9606 | 0 | -0.8092 | 0 | 9.0576 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0172 | 0 | 2.5326 | 0 | 0 | 0 | 0 | 0 | 15.9791 | 6.5272 | 0 | 0 | 0 | 15.4306 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 156 | 552 | 187 | 478 | 52 | 20.284718 | 1.791045 | 1.966307 | 0.222032 | 2,414 | 5.549425 | 27.83107 | 21 | 2.830868 | 0.21489 | 3,070.5085 | 121.35217 | 151.58711 | 69 | 9,941 | 20,140 | 32.119999 | 11 | 9,793 | 39,769 | 160.93333 | 104 | 1,708 | 150 | 54.274883 | 6.249231 | 4.316618 | 684 | 332 | 11.066667 | 1.622222 | 16.156324 | 8.759563 | 6.376878 | 4.561009 | 3.011278 | 1.861268 | 0.538544 | 0.273736 | 0.138628 | 0.072397 | 0.037641 | 0.019188 | 1,939.3667 | 108.71594 | 3.469323 | 180 | 0.821209 | 7.5 | 4.666667 | 3.298611 | 2.175556 | 1.514445 | 1.137914 | 0.747449 | 0.411958 | 0.340949 | 0.152129 | 0.234375 | 0.101449 | 0.063435 | 0.041838 | 0.029124 | 0.024737 | 0.018686 | 0.01177 | 0.011365 | 0.006915 | 0.536779 | 9,945 | 70.685356 | 121.35217 | 92.229218 | 0 | 0 | 18.5 | 6 | 57 | 0 | 0 | 75 | 0 | 0 | 0 | 28 | 0 | 0 | 73 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,852.2322 | 1,854.9514 | 1,849.5256 | 2,475.6094 | 2,642.0405 | 2.278637 | 2.275976 | 2.280997 | 1.792085 | 1.698578 | 15 | 8 | 0.875 | 1.762165 | 21.88854 | 14.289766 | 13.031892 | 10.922125 | 8.61449 | 6.340542 | 21.88854 | 14.289766 | 13.031892 | 10.922125 | 8.61449 | 6.140558 | 0.729618 | 0.446555 | 0.283302 | 0.173367 | 0.107681 | 0.066745 | 3.856257 | 273.4971 | 24.465645 | 10.626605 | 7.731903 | 8.666225 | 0.582839 | 0.343959 | 0.185329 | 0.106701 | 85.75 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 463.38596 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 435.01016 | 43.984993 | 53.953518 | 66.951912 | 9.751966 | 52.503624 | 10.745362 | 0 | 28.375778 | 17.775217 | 179.34358 | 10.004236 | 40.543346 | 27.482035 | 36.484203 | 14.337763 | 25.739992 | 39.612499 | 59.351048 | 154.89883 | 36.709339 | 3.271739 | 7.98017 | 0 | 6.970751 | 431 |
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | BACE_439 | 1 | Test | 7.886056 | 431.40771 | 4.2572 | 4 | 0 | 6 | 31 | 1 | 1 | 3 | 77.150002 | 87.418999 | 101.5861 | 47.595001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 6 | 1 | 0 | 2 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 10.588 | 0 | 1.3737 | 0 | 0 | 17.011801 | -2.2963 | 0 | 7.9044 | 1.5985 | 6.8478 | 0 | -0.7642 | 0 | 9.1813 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1586 | 0 | 2.5948 | 0 | 0 | 0 | 0 | 0 | 16.2756 | 13.4375 | 0 | 0 | 0 | 47.3694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5293 | 0 | 1.3737 | 0 | 0 | 2.8353 | -2.2963 | 0 | 3.9522 | 0.7992 | 1.1413 | 0 | -0.7642 | 0 | 9.1813 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1586 | 0 | 2.5948 | 0 | 0 | 0 | 0 | 0 | 16.2756 | 6.7187 | 0 | 0 | 0 | 15.7898 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 162 | 560 | 195 | 489 | 55 | 20.690184 | 1.763033 | 1.949212 | 0.219846 | 2,590 | 5.569892 | 28.483606 | 22 | 2.840461 | 0.208036 | 8,817.9961 | 128.2534 | 157.83661 | 71 | 10,627 | 21,169 | 32.505722 | 12 | 10,440 | 41,040 | 167.09677 | 108 | 1,832 | 158 | 55.832954 | 6.313347 | 4.322451 | 707 | 344 | 11.096774 | 1.608741 | 17.078974 | 9.17623 | 6.832777 | 4.87251 | 3.236363 | 2.05655 | 0.550935 | 0.278068 | 0.14235 | 0.073826 | 0.038528 | 0.019775 | 2,086.3999 | 113.3009 | 3.464549 | 180 | 0.834203 | 8 | 5.111111 | 3.486111 | 2.526667 | 1.681111 | 1.315918 | 0.794324 | 0.481749 | 0.360949 | 0.168658 | 0.242424 | 0.106481 | 0.063384 | 0.045939 | 0.029493 | 0.025802 | 0.018053 | 0.01302 | 0.01128 | 0.007333 | 0.555877 | 10,653 | 74.012466 | 128.2534 | 94.693314 | 0 | 0 | 19 | 6 | 57 | 0 | 0 | 75 | 0 | 0 | 0 | 28 | 0 | 0 | 73 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,994.2976 | 1,997.1129 | 1,991.4984 | 2,640.2813 | 2,812.6956 | 2.326972 | 2.324355 | 2.32929 | 1.844703 | 1.751324 | 15 | 8 | 0.875 | 1.803937 | 22.758783 | 14.70045 | 13.561583 | 11.391747 | 8.914882 | 6.842408 | 22.758783 | 14.70045 | 13.561583 | 11.391747 | 8.914882 | 6.642424 | 0.734154 | 0.445468 | 0.282533 | 0.172602 | 0.10613 | 0.067095 | 3.876695 | 289.15582 | 25.446608 | 10.833533 | 7.681561 | 8.892796 | 0.586772 | 0.348823 | 0.18658 | 0.110591 | 87.416664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 489.58307 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 461.20728 | 54.00568 | 45.37352 | 66.951912 | 9.751966 | 55.149879 | 10.745362 | 0 | 28.375778 | 17.775217 | 201.45375 | 10.004236 | 40.543346 | 27.482035 | 36.484203 | 14.337763 | 25.739992 | 43.699444 | 92.223373 | 144.13667 | 36.709339 | 3.271739 | 7.98017 | 0 | 6.970751 | 439 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC | BACE_500 | 1 | Test | 7.69897 | 401.40649 | 3.4429 | 4 | 0 | 7 | 29 | 1 | 1 | 3 | 77.150002 | 77.084999 | 105.2898 | 46.694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 2 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.3226 | 0 | 2.0056 | 0 | 7.3589 | 25.5306 | -2.2706 | 0 | 0 | 1.9131 | 6.6999 | 0 | -0.5062 | 0 | 9.2546 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3034 | 0 | 2.7248 | 0 | 0 | 0 | 0 | 0 | 16.3111 | 13.7792 | 0 | 0 | 0 | 29.7542 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6613 | 0 | 2.0056 | 0 | 3.6795 | 3.1913 | -2.2706 | 0 | 0 | 0.9565 | 1.675 | 0 | -0.5062 | 0 | 9.2546 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3034 | 0 | 2.7248 | 0 | 0 | 0 | 0 | 0 | 16.3111 | 6.8896 | 0 | 0 | 0 | 14.8771 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 482 | 179 | 430 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 65.5 | 9,217 | 17,571 | 30.846611 | 10 | 9,102 | 32,505 | 153.79311 | 99 | 1,589 | 148 | 41.986469 | 6.215013 | 4.265472 | 661 | 320 | 11.034483 | 1.633769 | 16.01041 | 8.830617 | 6.430637 | 4.614904 | 3.109491 | 1.902745 | 0.552083 | 0.284859 | 0.146151 | 0.076915 | 0.040383 | 0.020682 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.854576 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 88.899086 | 0 | 0 | 17.25 | 6 | 57 | 0 | 0 | 54 | 0 | 0 | 0 | 28 | 0 | 0 | 50 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,732.8334 | 1,734.9012 | 1,731.184 | 2,283.97 | 2,424.2446 | 2.214149 | 2.212015 | 2.215573 | 1.758137 | 1.673381 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05511 | 23.54348 | 10.463674 | 7.816867 | 8.494871 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 77.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 471.65625 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 471.65625 | 44.863911 | 79.99939 | 66.951912 | 9.751966 | 53.393822 | 5.065188 | 0 | 0 | 0 | 211.63005 | 10.004236 | 40.543346 | 9.706819 | 36.484203 | 0 | 60.357277 | 24.810053 | 77.234436 | 163.26404 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 500 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCOC | BACE_501 | 1 | Test | 7.69897 | 415.43311 | 3.7641 | 4 | 0 | 8 | 30 | 1 | 1 | 3 | 77.150002 | 78.584999 | 110.0444 | 48.528999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 2 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.4752 | 0 | 4.874 | 0 | 7.8449 | 25.9489 | -2.2596 | 0 | 0 | 1.9745 | 6.9072 | 0 | -0.4766 | 0 | 9.3183 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3694 | 0 | 2.7593 | 0 | 0 | 0 | 0 | 0 | 16.447599 | 14.071 | 0 | 0 | 0 | 29.908899 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.7376 | 0 | 2.437 | 0 | 3.9224 | 3.2436 | -2.2596 | 0 | 0 | 0.9872 | 1.7268 | 0 | -0.4766 | 0 | 9.3183 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3694 | 0 | 2.7593 | 0 | 0 | 0 | 0 | 0 | 16.447599 | 7.0355 | 0 | 0 | 0 | 14.9544 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 154 | 486 | 183 | 434 | 50 | 20.572401 | 1.827411 | 1.985254 | 0.220474 | 2,506 | 5.76092 | 28.076057 | 20 | 2.960873 | 0.224865 | 1,669.2837 | 119.59551 | 152.64833 | 67.5 | 10,331 | 19,320 | 34.484444 | 10 | 10,213 | 35,038 | 167.06667 | 108 | 1,772 | 168 | 42.30851 | 6.257338 | 4.264539 | 731 | 354 | 11.8 | 1.786667 | 16.717518 | 9.330617 | 6.75677 | 4.840654 | 3.234379 | 1.997364 | 0.557251 | 0.291582 | 0.15015 | 0.079355 | 0.041466 | 0.021477 | 2,047.2 | 114.7608 | 3.871146 | 180 | 0.874745 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.411958 | 0.320949 | 0.160496 | 0.21875 | 0.088889 | 0.062222 | 0.037691 | 0.025338 | 0.021529 | 0.016156 | 0.012484 | 0.010353 | 0.006687 | 0.493412 | 10,821 | 69.699142 | 119.59551 | 91.899086 | 0 | 0 | 17.75 | 6 | 60 | 0 | 0 | 54 | 0 | 0 | 0 | 30 | 0 | 0 | 52 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,968.3988 | 1,970.5428 | 1,966.6913 | 2,540.3694 | 2,685.9067 | 2.155902 | 2.153988 | 2.157177 | 1.741151 | 1.662562 | 16 | 8 | 1 | 1.699988 | 21.725405 | 14.379083 | 12.867661 | 10.629917 | 8.553182 | 6.163477 | 21.725405 | 14.379083 | 12.867661 | 10.629917 | 8.553182 | 5.963493 | 0.72418 | 0.449346 | 0.285948 | 0.174261 | 0.109656 | 0.067767 | 3.934922 | 268.69971 | 24.523317 | 11.146543 | 8.399091 | 9.111673 | 0.574903 | 0.335775 | 0.184944 | 0.104995 | 78.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 498.02048 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 498.02048 | 49.313274 | 79.99939 | 66.951912 | 9.751966 | 53.393822 | 5.065188 | 0 | 0 | 0 | 233.54494 | 10.004236 | 40.543346 | 9.706819 | 36.484203 | 0 | 60.357277 | 28.974377 | 105.9866 | 156.71181 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 501 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC | BACE_502 | 1 | Test | 7.69897 | 369.36469 | 4.2477 | 3 | 0 | 5 | 27 | 1 | 1 | 3 | 67.919998 | 73.084999 | 89.759003 | 43.379002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.1084 | 0 | 0 | 0 | 0 | 24.2507 | -2.2931 | 0 | 8.4325 | 1.7585 | 5.9509 | 0 | -0.5841 | 0 | 9.0902 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1222 | 0 | 2.638 | 0 | 0 | 0 | 0 | 0 | 15.939 | 5.877 | 0 | 0 | 0 | 29.378099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5542 | 0 | 0 | 0 | 0 | 3.0313 | -2.2931 | 0 | 4.2162 | 0.8793 | 1.4877 | 0 | -0.5841 | 0 | 9.0902 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1222 | 0 | 2.638 | 0 | 0 | 0 | 0 | 0 | 15.939 | 5.877 | 0 | 0 | 0 | 14.6891 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 142 | 456 | 171 | 421 | 47 | 18.492958 | 1.810056 | 1.983622 | 0.23254 | 1,764 | 5.025641 | 25.29792 | 20 | 2.666719 | 0.215679 | 938.99518 | 105.41835 | 130.84541 | 60.5 | 7,345 | 14,215 | 25.061728 | 10 | 7,248 | 26,612 | 130.66667 | 84 | 1,260 | 111 | 39.889408 | 6.114501 | 4.262018 | 545 | 263 | 9.740741 | 1.434842 | 14.740355 | 8.103437 | 5.903268 | 4.286993 | 2.92802 | 1.767025 | 0.545939 | 0.279429 | 0.140554 | 0.073914 | 0.03904 | 0.019854 | 1,389.6 | 86.250343 | 3.02202 | 180 | 0.838287 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.905351 | 0.53823 | 0.354513 | 0.220633 | 0.082645 | 0.241379 | 0.095238 | 0.066194 | 0.040046 | 0.027494 | 0.023825 | 0.017941 | 0.013635 | 0.010506 | 0.006887 | 0.536259 | 6,613 | 63.206039 | 105.41835 | 81.691978 | 0 | 0 | 15.75 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,358.369 | 1,360.17 | 1,356.781 | 1,776.4021 | 1,887.8044 | 2.288524 | 2.286097 | 2.290313 | 1.826097 | 1.736818 | 13 | 7 | 0.857143 | 1.778414 | 19.604084 | 12.879083 | 11.807001 | 9.860914 | 8.101641 | 5.757308 | 19.604084 | 12.879083 | 11.807001 | 9.860914 | 8.101641 | 5.557324 | 0.726077 | 0.444106 | 0.281119 | 0.170016 | 0.108022 | 0.066159 | 3.611565 | 239.00121 | 21.587862 | 9.135336 | 6.716441 | 7.304162 | 0.583225 | 0.347716 | 0.196904 | 0.111674 | 73.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 29 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.62963 | -1.647059 | 0.176471 | 418.12842 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 389.75262 | 34.759808 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 168.19086 | 0 | 40.543346 | 9.706819 | 50.821964 | 0 | 51.479984 | 33.061626 | 78.062386 | 105.20045 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 502 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C | BACE_503 | 1 | Test | 7.69897 | 397.41779 | 4.9557 | 3 | 0 | 5 | 29 | 1 | 1 | 3 | 67.919998 | 76.417999 | 99.073799 | 47.049 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 8 | 2 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.3231 | 0 | 0 | 0 | 0 | 25.044001 | -0.6232 | 0 | 9.5164 | 1.8705 | 6.3016 | 0 | -0.5404 | 0 | 9.2305 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2632 | 0 | 2.7054 | 0 | 0 | 0 | 0 | 0 | 16.254299 | 5.9651 | 0 | 0 | 0 | 29.7244 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1077 | 0 | 0 | 0 | 0 | 3.1305 | -0.3116 | 0 | 4.7582 | 0.9352 | 1.5754 | 0 | -0.5404 | 0 | 9.2305 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2632 | 0 | 2.7054 | 0 | 0 | 0 | 0 | 0 | 16.254299 | 5.9651 | 0 | 0 | 0 | 14.8622 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 152 | 466 | 181 | 435 | 49 | 19.591572 | 1.784615 | 1.965156 | 0.225926 | 2,204 | 5.428571 | 27.047754 | 21 | 2.791907 | 0.217615 | 2,628.5833 | 115.57227 | 144.89366 | 64.5 | 9,109 | 16,863 | 29.862068 | 11 | 8,986 | 30,018 | 152 | 98 | 1,566 | 125 | 41.355938 | 6.222732 | 4.264875 | 620 | 301 | 10.379311 | 1.712247 | 16.317705 | 9.046812 | 6.952306 | 4.522837 | 3.011353 | 1.90083 | 0.56268 | 0.291833 | 0.154496 | 0.075381 | 0.039108 | 0.020439 | 1,773.3334 | 102.72457 | 3.460418 | 180 | 0.875498 | 8 | 4.222222 | 3.111111 | 2.082222 | 1.347778 | 0.9478 | 0.625035 | 0.453279 | 0.390015 | 0.099174 | 0.258065 | 0.093827 | 0.063492 | 0.041644 | 0.026427 | 0.022567 | 0.018383 | 0.014165 | 0.012581 | 0.004959 | 0.551151 | 8,908 | 67.989731 | 115.57227 | 86.827034 | 0 | 0 | 16.75 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,710.6666 | 1,712.6111 | 1,708.9579 | 2,163.1487 | 2,283.6279 | 2.240919 | 2.238857 | 2.242429 | 1.83773 | 1.75751 | 14 | 7 | 1 | 1.748774 | 21.181435 | 13.734925 | 12.989523 | 10.316257 | 8.262428 | 6.117899 | 21.181435 | 13.734925 | 12.989523 | 10.316257 | 8.262428 | 5.917914 | 0.730394 | 0.443062 | 0.288656 | 0.171938 | 0.107304 | 0.067249 | 3.782175 | 260.80688 | 23.54348 | 10.002596 | 7.816867 | 8.120549 | 0.589554 | 0.335304 | 0.182498 | 0.10776 | 76.416664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 470.8569 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 442.48111 | 43.658531 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 212.02063 | 0 | 40.543346 | 9.706819 | 50.821964 | 0 | 72.091431 | 23.919859 | 119.3212 | 105.20045 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 503 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC | BACE_505 | 1 | Test | 7.69897 | 399.39069 | 3.5655 | 4 | 0 | 6 | 29 | 1 | 1 | 3 | 77.150002 | 78.084999 | 96.328499 | 45.851002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.0772 | 0 | 1.5646 | 0 | 0 | 24.364599 | -2.2954 | 0 | 8.565 | 1.7643 | 5.94 | 0 | -0.6003 | 0 | 9.1512 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1712 | 0 | 2.6508 | 0 | 0 | 0 | 0 | 0 | 16.0973 | 13.2713 | 0 | 0 | 0 | 29.5651 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5386 | 0 | 1.5646 | 0 | 0 | 3.0456 | -2.2954 | 0 | 4.2825 | 0.8821 | 1.485 | 0 | -0.6003 | 0 | 9.1512 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1712 | 0 | 2.6508 | 0 | 0 | 0 | 0 | 0 | 16.0973 | 6.6356 | 0 | 0 | 0 | 14.7825 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 496 | 179 | 443 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 65.5 | 9,217 | 17,907 | 30.846611 | 10 | 9,102 | 33,842 | 153.79311 | 99 | 1,589 | 148 | 43.303345 | 6.196996 | 4.273077 | 661 | 320 | 11.034483 | 1.633769 | 15.85571 | 8.653914 | 6.263057 | 4.466888 | 2.993997 | 1.822003 | 0.546749 | 0.279159 | 0.142342 | 0.074448 | 0.038883 | 0.019804 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.837475 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 88.899086 | 0 | 0 | 17.25 | 6 | 57 | 0 | 0 | 54 | 0 | 0 | 0 | 28 | 0 | 0 | 50 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,716.1666 | 1,718.2345 | 1,714.5173 | 2,267.3035 | 2,407.5781 | 2.2325 | 2.230335 | 2.233945 | 1.770041 | 1.684239 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05511 | 23.54348 | 10.463674 | 7.816867 | 8.494871 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 78.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 459.27271 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 430.89694 | 43.984993 | 62.533512 | 66.951912 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 190.10574 | 10.004236 | 40.543346 | 9.706819 | 36.484203 | 14.337763 | 51.479984 | 23.919859 | 57.883694 | 165.66098 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 505 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC | BACE_506 | 1 | Test | 7.69897 | 413.41721 | 3.8867 | 4 | 0 | 7 | 30 | 1 | 1 | 3 | 77.150002 | 79.584999 | 101.0959 | 47.686001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2863 | 0 | 4.1925 | 0 | 0 | 24.7829 | -2.2844 | 0 | 9.1579 | 1.8257 | 6.1472 | 0 | -0.5707 | 0 | 9.2149 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2372 | 0 | 2.6853 | 0 | 0 | 0 | 0 | 0 | 16.2337 | 13.7202 | 0 | 0 | 0 | 29.7197 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6431 | 0 | 2.0962 | 0 | 0 | 3.0979 | -2.2844 | 0 | 4.579 | 0.9128 | 1.5368 | 0 | -0.5707 | 0 | 9.2149 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2372 | 0 | 2.6853 | 0 | 0 | 0 | 0 | 0 | 16.2337 | 6.8601 | 0 | 0 | 0 | 14.8599 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 154 | 500 | 183 | 447 | 50 | 20.572401 | 1.827411 | 1.985254 | 0.220474 | 2,506 | 5.76092 | 28.076057 | 20 | 2.960873 | 0.224865 | 1,669.2837 | 119.59551 | 152.64833 | 67.5 | 10,331 | 19,665 | 34.484444 | 10 | 10,213 | 36,399 | 167.06667 | 108 | 1,772 | 168 | 44.151218 | 6.239322 | 4.272143 | 731 | 354 | 11.8 | 1.786667 | 16.562817 | 9.153914 | 6.572844 | 4.681567 | 3.101337 | 1.892967 | 0.552094 | 0.28606 | 0.146063 | 0.076747 | 0.039761 | 0.020354 | 2,047.2 | 114.7608 | 3.871146 | 180 | 0.858179 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.411958 | 0.320949 | 0.160496 | 0.21875 | 0.088889 | 0.062222 | 0.037691 | 0.025338 | 0.021529 | 0.016156 | 0.012484 | 0.010353 | 0.006687 | 0.493412 | 10,821 | 69.699142 | 119.59551 | 91.899086 | 0 | 0 | 17.75 | 6 | 60 | 0 | 0 | 54 | 0 | 0 | 0 | 30 | 0 | 0 | 52 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,947.5654 | 1,949.7096 | 1,945.8579 | 2,519.5359 | 2,665.0732 | 2.176196 | 2.17425 | 2.177493 | 1.754823 | 1.675117 | 16 | 8 | 1 | 1.699988 | 21.725405 | 14.379083 | 12.867661 | 10.629917 | 8.553182 | 6.163477 | 21.725405 | 14.379083 | 12.867661 | 10.629917 | 8.553182 | 5.963493 | 0.72418 | 0.449346 | 0.285948 | 0.174261 | 0.109656 | 0.067767 | 3.934922 | 268.69971 | 24.523317 | 11.146543 | 8.399091 | 9.111673 | 0.574903 | 0.335775 | 0.184944 | 0.104995 | 79.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 485.63696 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 457.2612 | 48.434357 | 62.533512 | 66.951912 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 212.02063 | 10.004236 | 40.543346 | 9.706819 | 50.821964 | 0 | 51.479984 | 23.919859 | 83.083984 | 166.82494 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 506 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C | BACE_507 | 1 | Test | 7.69897 | 399.39069 | 3.5345 | 4 | 1 | 5 | 29 | 2 | 2 | 3 | 88.150002 | 80.417999 | 96.415901 | 45.851002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 8 | 2 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2059 | 0 | 0 | 0 | 0 | 24.134701 | -1.9516 | 0 | 8.3095 | 1.7202 | 5.785 | 0 | -0.6337 | 0 | 9.1419 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1538 | 0 | 2.6323 | 0 | 0 | 0 | 0 | 13.507 | 16.0986 | 5.9057 | 0 | 0 | 0 | 29.563801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.603 | 0 | 0 | 0 | 0 | 3.0168 | -0.9758 | 0 | 4.1547 | 0.8601 | 1.4463 | 0 | -0.6337 | 0 | 9.1419 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1538 | 0 | 2.6323 | 0 | 0 | 0 | 0 | 13.507 | 16.0986 | 5.9057 | 0 | 0 | 0 | 14.7819 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 152 | 490 | 181 | 447 | 49 | 19.591572 | 1.784615 | 1.965156 | 0.225926 | 2,204 | 5.428571 | 27.047754 | 21 | 2.791907 | 0.217615 | 2,628.5833 | 115.57227 | 144.89366 | 65.5 | 9,109 | 17,759 | 29.862068 | 11 | 8,986 | 33,642 | 152 | 98 | 1,566 | 125 | 46.373878 | 6.182731 | 4.285284 | 620 | 301 | 10.379311 | 1.712247 | 15.764919 | 8.727661 | 6.473579 | 4.443049 | 2.971459 | 1.854764 | 0.543618 | 0.281537 | 0.143857 | 0.074051 | 0.03859 | 0.019944 | 1,773.3334 | 102.72457 | 3.460418 | 180 | 0.844612 | 8 | 4.222222 | 3.111111 | 2.082222 | 1.347778 | 0.9478 | 0.625035 | 0.453279 | 0.390015 | 0.099174 | 0.258065 | 0.093827 | 0.063492 | 0.041644 | 0.026427 | 0.022567 | 0.018383 | 0.014165 | 0.012581 | 0.004959 | 0.551151 | 8,908 | 67.989731 | 115.57227 | 87.404381 | 0 | 0 | 17.25 | 6 | 57 | 0 | 0 | 54 | 0 | 0 | 0 | 28 | 0 | 0 | 50 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,703.6666 | 1,705.6532 | 1,701.9781 | 2,189.8357 | 2,317.0742 | 2.247295 | 2.245184 | 2.248794 | 1.821228 | 1.738531 | 14 | 7 | 1 | 1.748774 | 21.181435 | 13.734925 | 12.989523 | 10.316257 | 8.262428 | 6.117899 | 21.181435 | 13.734925 | 12.989523 | 10.316257 | 8.262428 | 5.917914 | 0.730394 | 0.443062 | 0.288656 | 0.171938 | 0.107304 | 0.067249 | 3.782175 | 260.80688 | 23.54348 | 10.002596 | 7.816867 | 8.120549 | 0.589554 | 0.335304 | 0.182498 | 0.10776 | 80.416664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 454.89359 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 426.51782 | 35.740719 | 79.172012 | 65.136002 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 179.1483 | 16.638498 | 40.543346 | 9.706819 | 36.484203 | 14.337763 | 51.479984 | 34.225582 | 78.062386 | 116.1579 | 30.846125 | 3.271739 | 16.168497 | 0 | 6.970751 | 507 |
Fc1ccc(cc1C#CCF)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | BACE_511 | 1 | Test | 7.69897 | 419.37219 | 4.7887 | 3 | 0 | 5 | 30 | 1 | 1 | 3 | 67.919998 | 89.918999 | 95.142799 | 45.032001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 6 | 1 | 0 | 2 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.0273 | 0 | 0.023 | 0 | 0 | 16.250799 | -2.3319 | 0 | 6.5636 | 1.4279 | 6.0174 | 0 | -0.8628 | 0 | 9.0592 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0187 | 0 | 2.5081 | 0 | 0 | 0 | 0 | 0 | 16.043501 | 6.1023 | 0 | 0 | 0 | 61.871399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5137 | 0 | 0.023 | 0 | 0 | 2.7085 | -2.3319 | 0 | 3.2818 | 0.714 | 1.0029 | 0 | -0.8628 | 0 | 9.0592 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0187 | 0 | 2.5081 | 0 | 0 | 0 | 0 | 0 | 16.043501 | 6.1023 | 0 | 0 | 0 | 15.4679 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 158 | 572 | 191 | 485 | 54 | 19.997036 | 1.756098 | 1.947542 | 0.223623 | 2,324 | 5.342529 | 27.582859 | 22 | 2.817856 | 0.205513 | 6,604.3564 | 123.31284 | 150.51514 | 69.5 | 9,561 | 20,043 | 29.391111 | 12 | 9,385 | 40,919 | 154.93333 | 100 | 1,648 | 136 | 60.277454 | 6.213152 | 4.342447 | 637 | 310 | 10.333333 | 1.6 | 16.048691 | 8.746567 | 6.533395 | 4.722819 | 3.161518 | 2.017582 | 0.534956 | 0.27333 | 0.139008 | 0.072659 | 0.038091 | 0.019588 | 1,850.0333 | 103.70815 | 3.216342 | 180 | 0.819991 | 8 | 5.111111 | 3.486111 | 2.526667 | 1.681111 | 1.275102 | 0.778699 | 0.461341 | 0.340949 | 0.1156 | 0.25 | 0.108747 | 0.064558 | 0.04679 | 0.03002 | 0.026022 | 0.018993 | 0.013181 | 0.011757 | 0.006422 | 0.570068 | 9,154 | 71.806862 | 123.31284 | 91.546867 | 0 | 0 | 18.75 | 6 | 30 | 0 | 0 | 102 | 0 | 0 | 0 | 7 | 0 | 0 | 60 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,787.8154 | 1,790.9819 | 1,784.0483 | 2,360.3354 | 2,527.1404 | 2.356852 | 2.353626 | 2.360319 | 1.873725 | 1.772877 | 14 | 7 | 1 | 1.827088 | 22.051678 | 14.20045 | 13.208029 | 11.141747 | 8.724669 | 6.774864 | 22.051678 | 14.20045 | 13.208029 | 11.141747 | 8.724669 | 6.57488 | 0.735056 | 0.443764 | 0.281022 | 0.171412 | 0.105116 | 0.067091 | 3.772334 | 278.8045 | 24.407978 | 10.139339 | 7.137631 | 8.249359 | 0.589665 | 0.352911 | 0.190281 | 0.114685 | 89.916664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 452.63834 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 424.26257 | 41.919048 | 45.37352 | 56.947674 | 9.751966 | 55.149879 | 10.745362 | 0 | 28.375778 | 17.775217 | 186.5999 | 0 | 40.543346 | 45.500507 | 36.484203 | 14.038015 | 25.739992 | 43.699444 | 79.529739 | 105.89078 | 42.989666 | 3.271739 | 7.98017 | 0 | 6.970751 | 511 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC | BACE_585 | 1 | Test | 7.522879 | 387.423 | 5.0259 | 3 | 0 | 7 | 28 | 1 | 1 | 3 | 67.919998 | 72.584999 | 102.2483 | 46.540001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 0 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.4408 | 0 | 8.9944 | 0 | 0 | 27.007999 | -2.2331 | 0 | 0 | 2.1168 | 7.6652 | 0 | -0.3706 | 0 | 9.3688 | 0 | 0 | 0 | 0 | 0 | 0 | 6.4597 | 0 | 2.8217 | 0 | 0 | 0 | 0 | 0 | 16.5263 | 6.0469 | 0 | 0 | 0 | 29.931299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2204 | 0 | 2.9981 | 0 | 0 | 3.376 | -2.2331 | 0 | 0 | 1.0584 | 1.9163 | 0 | -0.3706 | 0 | 9.3688 | 0 | 0 | 0 | 0 | 0 | 0 | 6.4597 | 0 | 2.8217 | 0 | 0 | 0 | 0 | 0 | 16.5263 | 6.0469 | 0 | 0 | 0 | 14.9656 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 146 | 436 | 175 | 403 | 48 | 19.186106 | 1.816216 | 1.984205 | 0.2283 | 1,983 | 5.246032 | 26.206165 | 20 | 2.783389 | 0.217632 | 1,129.8309 | 110.24531 | 137.91562 | 62.5 | 8,223 | 14,879 | 27.852041 | 10 | 8,115 | 25,705 | 141.64285 | 91 | 1,418 | 128 | 39.281521 | 6.206707 | 4.247252 | 593 | 287 | 10.25 | 1.607143 | 15.861676 | 9.164097 | 6.751394 | 4.901072 | 3.294468 | 2.107846 | 0.566488 | 0.30547 | 0.157009 | 0.083069 | 0.043348 | 0.023163 | 1,580.4667 | 94.711754 | 3.2229 | 180 | 0.91641 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.566008 | 0.379204 | 0.285324 | 0.090909 | 0.233333 | 0.093023 | 0.064815 | 0.039229 | 0.026372 | 0.023144 | 0.017688 | 0.013076 | 0.010974 | 0.005682 | 0.521654 | 7,759 | 65.431221 | 110.24531 | 84.691978 | 0 | 0 | 16.25 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,583.5178 | 1,585.3906 | 1,581.8694 | 2,018.7754 | 2,134.7161 | 2.199809 | 2.197685 | 2.201369 | 1.787969 | 1.706867 | 14 | 7 | 1 | 1.758695 | 20.31119 | 13.379083 | 12.160554 | 10.129917 | 8.186192 | 5.96919 | 20.31119 | 13.379083 | 12.160554 | 10.129917 | 8.186192 | 5.769205 | 0.7254 | 0.445969 | 0.282804 | 0.171694 | 0.107713 | 0.067084 | 3.715016 | 249.1873 | 22.564951 | 9.793041 | 7.270227 | 7.892125 | 0.580253 | 0.342752 | 0.191323 | 0.111432 | 72.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 30 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.607143 | -1.647059 | 0.176471 | 470.9032 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 470.9032 | 48.986809 | 62.533512 | 56.947674 | 9.751966 | 53.682526 | 5.065188 | 0 | 0 | 0 | 233.93552 | 0 | 40.543346 | 9.706819 | 36.484203 | 0 | 66.235069 | 33.712444 | 143.80704 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 585 |
FC(F)C\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_586 | 1 | Test | 7.522879 | 421.38809 | 4.1493 | 3 | 0 | 7 | 30 | 1 | 1 | 3 | 67.919998 | 88.917999 | 103.6721 | 45.875 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 2 | 8 | 2 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5255 | 0 | 1.0438 | 0 | 6.3035 | 24.3403 | -3.8349 | 0 | 0 | 1.6906 | 6.0093 | 0 | -0.6518 | 0 | 9.1598 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1757 | 0 | 2.6221 | 0 | 0 | 0 | 0 | 0 | 16.186899 | 5.9069 | 0 | 0 | 0 | 61.097801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5255 | 0 | 1.0438 | 0 | 3.1517 | 3.0425 | -1.9174 | 0 | 0 | 0.8453 | 1.5023 | 0 | -0.6518 | 0 | 9.1598 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1757 | 0 | 2.6221 | 0 | 0 | 0 | 0 | 0 | 16.186899 | 5.9069 | 0 | 0 | 0 | 15.2744 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 156 | 552 | 185 | 460 | 50 | 20.284718 | 1.791045 | 1.966307 | 0.222032 | 2,479 | 5.698851 | 27.991613 | 21 | 2.814527 | 0.221794 | 3,161.8672 | 120.17404 | 152.36615 | 69.5 | 10,219 | 21,184 | 33.471111 | 11 | 10,093 | 42,958 | 165.26666 | 107 | 1,748 | 142 | 56.091961 | 6.178828 | 4.310714 | 690 | 335 | 11.166667 | 1.755556 | 15.935442 | 8.978377 | 6.602083 | 4.666269 | 3.136063 | 1.929079 | 0.531181 | 0.280574 | 0.143524 | 0.076496 | 0.040206 | 0.020743 | 2,020.2 | 113.24725 | 3.820951 | 180 | 0.841723 | 8 | 4.222222 | 3.236111 | 1.922222 | 1.403333 | 0.966576 | 0.604202 | 0.444712 | 0.365324 | 0.230083 | 0.25 | 0.091787 | 0.064722 | 0.037691 | 0.027516 | 0.021968 | 0.016783 | 0.013476 | 0.011416 | 0.008849 | 0.53536 | 10,548 | 70.078697 | 120.17404 | 91.559082 | 0 | 0 | 18.75 | 6 | 30 | 0 | 0 | 114 | 0 | 0 | 0 | 7 | 0 | 0 | 68 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 64 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,943.3154 | 1,946.4819 | 1,939.5483 | 2,515.8354 | 2,682.6404 | 2.17762 | 2.174895 | 2.180505 | 1.757869 | 1.668756 | 15 | 8 | 0.875 | 1.715143 | 21.88854 | 14.234925 | 13.343076 | 10.557837 | 8.508167 | 6.082883 | 21.88854 | 14.234925 | 13.343076 | 10.557837 | 8.508167 | 5.882899 | 0.729618 | 0.444841 | 0.290067 | 0.173079 | 0.109079 | 0.066851 | 3.893877 | 270.35693 | 24.407978 | 10.587288 | 8.331165 | 8.61381 | 0.586569 | 0.332099 | 0.180051 | 0.102406 | 88.916664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 465.27536 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 465.27536 | 29.782362 | 84.58223 | 56.947674 | 9.751966 | 53.393822 | 5.065188 | 36.036945 | 0 | 0 | 189.71518 | 0 | 40.543346 | 45.743763 | 36.484203 | 0 | 51.488575 | 42.267345 | 82.031425 | 101.9246 | 41.986607 | 3.271739 | 12.563008 | 0 | 6.970751 | 586 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCC | BACE_587 | 1 | Test | 7.522879 | 397.41779 | 5.1601 | 3 | 0 | 6 | 29 | 1 | 1 | 3 | 67.919998 | 76.084999 | 99.017403 | 47.049 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.0659 | 0 | 5.1409 | 0 | 0 | 25.0177 | -2.2733 | 0 | 9.4247 | 1.8699 | 6.2971 | 0 | -0.5382 | 0 | 9.2233 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2559 | 0 | 2.7039 | 0 | 0 | 0 | 0 | 0 | 16.233 | 5.9616 | 0 | 0 | 0 | 29.707899 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.033 | 0 | 2.5705 | 0 | 0 | 3.1272 | -2.2733 | 0 | 4.7124 | 0.9349 | 1.5743 | 0 | -0.5382 | 0 | 9.2233 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2559 | 0 | 2.7039 | 0 | 0 | 0 | 0 | 0 | 16.233 | 5.9616 | 0 | 0 | 0 | 14.8539 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 464 | 179 | 431 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 64.5 | 9,217 | 17,015 | 30.846611 | 10 | 9,102 | 30,226 | 153.79311 | 99 | 1,589 | 148 | 41.417725 | 6.216996 | 4.262872 | 661 | 320 | 11.034483 | 1.633769 | 16.15457 | 9.164097 | 6.580045 | 4.625381 | 3.073244 | 1.87892 | 0.557054 | 0.295616 | 0.149546 | 0.07709 | 0.039912 | 0.020423 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.886848 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 87.691978 | 0 | 0 | 16.75 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,736.6666 | 1,738.6111 | 1,734.9579 | 2,189.1487 | 2,309.6279 | 2.21343 | 2.211412 | 2.214907 | 1.818146 | 1.73937 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05511 | 23.54348 | 10.463674 | 7.816867 | 8.494871 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 76.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 470.8569 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 442.48111 | 43.658531 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 212.02063 | 0 | 40.543346 | 9.706819 | 50.821964 | 0 | 61.785709 | 31.654627 | 121.89215 | 105.20045 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 587 |
FC(F)COc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_588 | 1 | Test | 7.522879 | 411.35019 | 3.6678 | 4 | 0 | 7 | 29 | 1 | 1 | 3 | 77.150002 | 88.417999 | 94.427696 | 43.325001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 8 | 2 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4535 | 0 | 0.4497 | 0 | 0 | 22.8596 | -4.159 | 0 | 0 | 1.5008 | 4.9614 | 0 | -0.7817 | 0 | 9.0414 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0215 | 0 | 2.5308 | 0 | 0 | 0 | 0 | 0 | 15.9552 | 12.9835 | 0 | 0 | 0 | 60.3269 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4535 | 0 | 0.4497 | 0 | 0 | 2.8574 | -2.0795 | 0 | 0 | 0.7504 | 1.2404 | 0 | -0.7817 | 0 | 9.0414 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0215 | 0 | 2.5308 | 0 | 0 | 0 | 0 | 0 | 15.9552 | 6.4917 | 0 | 0 | 0 | 15.0817 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 152 | 570 | 181 | 469 | 49 | 19.591572 | 1.784615 | 1.965156 | 0.225926 | 2,204 | 5.428571 | 27.047754 | 21 | 2.791907 | 0.217615 | 2,628.5833 | 115.57227 | 144.89366 | 68.5 | 9,109 | 19,507 | 29.862068 | 11 | 8,986 | 40,802 | 152 | 98 | 1,566 | 125 | 58.815639 | 6.097948 | 4.32742 | 620 | 301 | 10.379311 | 1.712247 | 15.18899 | 8.44092 | 6.177384 | 4.365108 | 2.931833 | 1.805171 | 0.523758 | 0.272288 | 0.137275 | 0.072752 | 0.038076 | 0.01941 | 1,773.3334 | 102.72457 | 3.460418 | 180 | 0.816863 | 8 | 4.222222 | 3.111111 | 2.082222 | 1.347778 | 0.9478 | 0.625035 | 0.453279 | 0.390015 | 0.099174 | 0.258065 | 0.093827 | 0.063492 | 0.041644 | 0.026427 | 0.022567 | 0.018383 | 0.014165 | 0.012581 | 0.004959 | 0.551151 | 8,908 | 67.989731 | 115.57227 | 89.467331 | 0 | 0 | 18.75 | 6 | 48 | 0 | 0 | 108 | 0 | 0 | 0 | 22 | 0 | 0 | 92 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,703.6666 | 1,707.0529 | 1,700.1884 | 2,520.1001 | 2,734.0354 | 2.246617 | 2.243149 | 2.249715 | 1.607546 | 1.500226 | 14 | 7 | 1 | 1.748774 | 21.181435 | 13.734925 | 12.989523 | 10.316257 | 8.262428 | 6.117899 | 21.181435 | 13.734925 | 12.989523 | 10.316257 | 8.262428 | 5.917914 | 0.730394 | 0.443062 | 0.288656 | 0.171938 | 0.107304 | 0.067249 | 3.782175 | 260.80688 | 23.428288 | 9.925366 | 7.750545 | 8.018426 | 0.589554 | 0.335304 | 0.182498 | 0.10776 | 88.416664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 441.41772 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 441.41772 | 32.455311 | 67.116348 | 56.947674 | 19.503931 | 51.036274 | 10.130377 | 36.036945 | 0 | 0 | 168.19086 | 9.751966 | 40.543346 | 45.743763 | 36.484203 | 0 | 34.319988 | 39.612499 | 45.19006 | 118.14251 | 48.823883 | 3.271739 | 7.98017 | 4.582838 | 6.970751 | 588 |
Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_589 | 1 | Test | 7.522879 | 455.3779 | 4.4654 | 4 | 0 | 8 | 32 | 1 | 1 | 3 | 77.150002 | 99.918999 | 105.2158 | 46.421001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 1 | 7 | 1 | 0 | 0 | 3 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4192 | 0 | 2.5405 | 0 | 2.0619 | 18.601999 | -2.3864 | 0 | 0 | 0.1803 | 4.3271 | 0 | -0.8999 | 0 | 9.0585 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9984 | 0 | 2.4865 | 0 | 0 | 0 | 0 | 0 | 16.063 | 13.3463 | 0 | 0 | 0 | 75.473297 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4192 | 0 | 1.2702 | 0 | 2.0619 | 2.6574 | -2.3864 | 0 | 0 | 0.0601 | 0.8654 | 0 | -0.8999 | 0 | 9.0585 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9984 | 0 | 2.4865 | 0 | 0 | 0 | 0 | 0 | 16.063 | 6.6732 | 0 | 0 | 0 | 15.0947 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 166 | 646 | 197 | 534 | 54 | 21.383331 | 1.769585 | 1.95078 | 0.216253 | 2,984 | 6.016129 | 29.603546 | 22 | 2.952319 | 0.219619 | 9,031.7344 | 131.37384 | 166.38478 | 76 | 12,237 | 26,616 | 38.03125 | 12 | 12,075 | 56,652 | 186.5 | 122 | 2,064 | 164 | 70.94236 | 6.262552 | 4.360887 | 785 | 382 | 11.9375 | 1.8125 | 16.696711 | 9.276773 | 6.723572 | 4.760345 | 3.137621 | 1.925693 | 0.521772 | 0.272846 | 0.137216 | 0.073236 | 0.038264 | 0.019451 | 2,452.7666 | 129.15749 | 4.141232 | 180 | 0.818539 | 8.5 | 4.888889 | 3.423611 | 2.255556 | 1.514445 | 1.17873 | 0.841199 | 0.445216 | 0.392199 | 0.218245 | 0.25 | 0.099773 | 0.0634 | 0.04177 | 0.028045 | 0.024557 | 0.019118 | 0.010859 | 0.011535 | 0.007794 | 0.549057 | 13,358 | 75.295952 | 131.37384 | 98.797462 | 0 | 0 | 21 | 6 | 48 | 0 | 0 | 141 | 0 | 0 | 0 | 22 | 0 | 0 | 124 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 108 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,310.1965 | 2,314.6987 | 2,305.3428 | 3,377.436 | 3,658.4404 | 2.203569 | 2.200179 | 2.206796 | 1.580223 | 1.474859 | 16 | 8 | 1 | 1.715517 | 23.465891 | 15.145609 | 14.214415 | 11.350046 | 8.917076 | 6.568213 | 23.465891 | 15.145609 | 14.214415 | 11.350046 | 8.917076 | 6.368228 | 0.733309 | 0.445459 | 0.29009 | 0.174616 | 0.108745 | 0.067747 | 4.036583 | 294.75665 | 26.313076 | 11.42204 | 8.782377 | 9.392156 | 0.588599 | 0.335161 | 0.176724 | 0.100302 | 99.916664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 34 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.53125 | -1.647059 | 0.176471 | 484.23422 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 484.23422 | 36.619637 | 62.830811 | 56.947674 | 19.503931 | 51.036274 | 51.360985 | 9.011389 | 0 | 17.775217 | 179.1483 | 9.751966 | 40.543346 | 27.482035 | 72.034637 | 0 | 25.739992 | 52.654118 | 67.104942 | 119.9146 | 36.094353 | 8.951914 | 7.98017 | 0 | 15.98214 | 589 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC\C=C(\F)/F)ccc1 | BACE_590 | 1 | Test | 7.522879 | 437.38751 | 4.2599 | 4 | 0 | 8 | 31 | 1 | 1 | 3 | 77.150002 | 92.251999 | 104.9994 | 46.512001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 1 | 8 | 1 | 0 | 0 | 3 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5127 | 0 | 3.0486 | 0 | 2.2159 | 23.903999 | -2.3336 | 0 | 0 | 0.5708 | 5.5729 | 0 | -0.691 | 0 | 9.1521 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1524 | 0 | 2.6047 | 0 | 0 | 0 | 0 | 0 | 16.1812 | 13.8721 | 0 | 0 | 0 | 58.647202 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5127 | 0 | 1.5243 | 0 | 2.2159 | 2.988 | -2.3336 | 0 | 0 | 0.1903 | 1.3932 | 0 | -0.691 | 0 | 9.1521 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1524 | 0 | 2.6047 | 0 | 0 | 0 | 0 | 0 | 16.1812 | 6.9361 | 0 | 0 | 0 | 14.6618 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 590 | 189 | 499 | 51 | 20.977865 | 1.797102 | 1.967385 | 0.218333 | 2,784 | 5.987097 | 28.941462 | 21 | 2.966272 | 0.226583 | 3,809.9685 | 124.73135 | 159.99518 | 72.5 | 11,453 | 24,144 | 37.073883 | 11 | 11,328 | 49,835 | 179.6129 | 117 | 1,941 | 161 | 59.234859 | 6.196079 | 4.317345 | 762 | 370 | 11.935484 | 1.868887 | 16.396097 | 9.171124 | 6.606203 | 4.674341 | 3.117425 | 1.886128 | 0.528906 | 0.277913 | 0.140558 | 0.075393 | 0.039461 | 0.020065 | 2,297.0667 | 124.74104 | 4.244759 | 180 | 0.833739 | 8 | 4.222222 | 3.236111 | 2.002222 | 1.292222 | 1.007392 | 0.612883 | 0.43287 | 0.356574 | 0.210083 | 0.242424 | 0.089835 | 0.063453 | 0.038504 | 0.02485 | 0.022895 | 0.016128 | 0.012368 | 0.010805 | 0.007781 | 0.521263 | 12,493 | 72.143326 | 124.73135 | 95.467331 | 0 | 0 | 19.75 | 6 | 48 | 0 | 0 | 120 | 0 | 0 | 0 | 22 | 0 | 0 | 104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 68 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,161.4644 | 2,165.2207 | 2,157.7983 | 3,137.3418 | 3,386.8938 | 2.149979 | 2.147028 | 2.152415 | 1.54913 | 1.449717 | 16 | 8 | 1 | 1.678746 | 22.595648 | 14.734925 | 13.69663 | 10.807837 | 8.678991 | 6.256647 | 22.595648 | 14.734925 | 13.69663 | 10.807837 | 8.678991 | 6.056663 | 0.728892 | 0.446513 | 0.291418 | 0.17432 | 0.109861 | 0.068052 | 4.007242 | 279.77869 | 25.388872 | 11.26121 | 8.903566 | 9.222884 | 0.583777 | 0.329988 | 0.178743 | 0.101163 | 92.25 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 480.12097 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 480.12097 | 36.619637 | 71.410805 | 56.947674 | 19.503931 | 51.036274 | 45.680809 | 9.011389 | 0 | 0 | 189.91046 | 9.751966 | 40.543346 | 9.706819 | 72.034637 | 0 | 34.319988 | 52.654118 | 67.104942 | 135.74194 | 31.029167 | 3.271739 | 7.98017 | 0 | 15.98214 | 590 |
Fc1ccc(cc1C#CCCC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | BACE_591 | 1 | Test | 7.522879 | 429.43491 | 5.8518 | 3 | 0 | 6 | 31 | 1 | 1 | 3 | 67.919998 | 85.418999 | 104.275 | 48.792999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 6 | 1 | 0 | 2 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11.6143 | 0 | 4.8116 | 0 | 0 | 17.483299 | -2.2742 | 0 | 8.7641 | 1.704 | 7.3682 | 0 | -0.7021 | 0 | 9.2534 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2433 | 0 | 2.6479 | 0 | 0 | 0 | 0 | 0 | 16.411301 | 6.2308 | 0 | 0 | 0 | 47.803001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.8714 | 0 | 2.4058 | 0 | 0 | 2.9139 | -2.2742 | 0 | 4.3821 | 0.852 | 1.228 | 0 | -0.7021 | 0 | 9.2534 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2433 | 0 | 2.6479 | 0 | 0 | 0 | 0 | 0 | 16.411301 | 6.2308 | 0 | 0 | 0 | 15.9343 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 162 | 528 | 195 | 477 | 55 | 20.690184 | 1.763033 | 1.949212 | 0.219846 | 2,590 | 5.569892 | 28.483606 | 22 | 2.840461 | 0.208036 | 8,817.9961 | 128.2534 | 157.83661 | 70 | 10,627 | 20,209 | 32.505722 | 12 | 10,440 | 37,152 | 167.09677 | 108 | 1,832 | 158 | 54.072475 | 6.354163 | 4.312247 | 707 | 344 | 11.096774 | 1.608741 | 17.377832 | 9.686413 | 7.149764 | 5.031004 | 3.31561 | 2.111425 | 0.560575 | 0.293528 | 0.148953 | 0.076227 | 0.039472 | 0.020302 | 2,086.3999 | 113.3009 | 3.464549 | 180 | 0.880583 | 8 | 5.111111 | 3.486111 | 2.526667 | 1.681111 | 1.315918 | 0.794324 | 0.481749 | 0.360949 | 0.168658 | 0.242424 | 0.106481 | 0.063384 | 0.045939 | 0.029493 | 0.025802 | 0.018053 | 0.01302 | 0.01128 | 0.007333 | 0.555877 | 10,653 | 74.012466 | 128.2534 | 93.486206 | 0 | 0 | 18.5 | 6 | 30 | 0 | 0 | 75 | 0 | 0 | 0 | 7 | 0 | 0 | 39 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,016.2976 | 2,018.9805 | 2,013.4347 | 2,556.408 | 2,707.5784 | 2.308618 | 2.306148 | 2.310957 | 1.890898 | 1.804038 | 15 | 8 | 0.875 | 1.803937 | 22.758783 | 14.70045 | 13.561583 | 11.391747 | 8.914882 | 6.842408 | 22.758783 | 14.70045 | 13.561583 | 11.391747 | 8.914882 | 6.642424 | 0.734154 | 0.445468 | 0.282533 | 0.172602 | 0.10613 | 0.067095 | 3.876695 | 289.15582 | 25.446608 | 10.833533 | 7.681561 | 8.892796 | 0.586772 | 0.348823 | 0.18658 | 0.110591 | 85.416664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 501.16724 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 472.79147 | 53.679214 | 45.37352 | 56.947674 | 9.751966 | 55.149879 | 10.745362 | 0 | 28.375778 | 17.775217 | 223.36864 | 0 | 40.543346 | 27.482035 | 50.821964 | 0 | 36.045715 | 51.434212 | 156.23183 | 83.67614 | 36.709339 | 3.271739 | 7.98017 | 0 | 6.970751 | 591 |
FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_648 | 1 | Test | 7.39794 | 403.39761 | 4.2956 | 3 | 0 | 7 | 29 | 1 | 1 | 3 | 67.919998 | 81.084999 | 103.6011 | 45.966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 2 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5797 | 0 | 2.8745 | 0 | 7.0945 | 25.112499 | -2.2909 | 0 | 0 | 1.833 | 6.4705 | 0 | -0.5557 | 0 | 9.214 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2537 | 0 | 2.6866 | 0 | 0 | 0 | 0 | 0 | 16.2514 | 5.9467 | 0 | 0 | 0 | 46.2686 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5797 | 0 | 1.4373 | 0 | 3.5472 | 3.1391 | -2.2909 | 0 | 0 | 0.9165 | 1.6176 | 0 | -0.5557 | 0 | 9.214 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2537 | 0 | 2.6866 | 0 | 0 | 0 | 0 | 0 | 16.2514 | 5.9467 | 0 | 0 | 0 | 15.4229 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 498 | 179 | 430 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 66 | 9,217 | 18,173 | 30.846611 | 10 | 9,102 | 34,927 | 153.79311 | 99 | 1,589 | 148 | 47.404083 | 6.185426 | 4.281934 | 661 | 320 | 11.034483 | 1.633769 | 15.687234 | 8.900954 | 6.452952 | 4.627788 | 3.111481 | 1.926799 | 0.540939 | 0.287128 | 0.146658 | 0.07713 | 0.040409 | 0.020943 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.861383 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 88.75264 | 0 | 0 | 17.5 | 6 | 30 | 0 | 0 | 84 | 0 | 0 | 0 | 7 | 0 | 0 | 45 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,744 | 1,746.4998 | 1,741.3267 | 2,246.1162 | 2,386.7686 | 2.203352 | 2.200878 | 2.205641 | 1.782355 | 1.69604 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05508 | 23.485882 | 10.423879 | 7.783682 | 8.441861 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 81.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 461.07578 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 461.07578 | 37.226643 | 79.99939 | 56.947674 | 9.751966 | 53.393822 | 5.065188 | 0 | 0 | 0 | 218.69109 | 0 | 58.561817 | 9.706819 | 36.484203 | 0 | 51.488575 | 46.431667 | 77.867096 | 131.28377 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 648 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO | BACE_649 | 1 | Test | 7.39794 | 415.43311 | 3.8118 | 4 | 1 | 8 | 30 | 1 | 1 | 3 | 88.150002 | 80.584999 | 109.8942 | 48.528999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 2 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6351 | 0 | 6.9421 | 0 | 7.8571 | 25.8873 | -2.2652 | 0 | 0 | 1.958 | 6.8717 | 0 | -0.4876 | 0 | 9.315 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3643 | 0 | 2.7521 | 0 | 0 | 0 | 0 | 13.8207 | 16.450701 | 6.0135 | 0 | 0 | 0 | 29.9088 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6351 | 0 | 2.314 | 0 | 3.9286 | 3.2359 | -2.2652 | 0 | 0 | 0.979 | 1.7179 | 0 | -0.4876 | 0 | 9.315 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3643 | 0 | 2.7521 | 0 | 0 | 0 | 0 | 13.8207 | 16.450701 | 6.0135 | 0 | 0 | 0 | 14.9544 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 154 | 478 | 183 | 430 | 50 | 20.572401 | 1.827411 | 1.985254 | 0.220474 | 2,506 | 5.76092 | 28.076057 | 20 | 2.960873 | 0.224865 | 1,669.2837 | 119.59551 | 152.64833 | 67.5 | 10,331 | 19,428 | 34.484444 | 10 | 10,213 | 35,462 | 167.06667 | 108 | 1,772 | 168 | 44.930759 | 6.24609 | 4.271275 | 731 | 354 | 11.8 | 1.786667 | 16.463591 | 9.449922 | 6.84113 | 4.880917 | 3.257625 | 2.006932 | 0.548786 | 0.29531 | 0.152025 | 0.080015 | 0.041764 | 0.02158 | 2,047.2 | 114.7608 | 3.871146 | 180 | 0.88593 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.411958 | 0.320949 | 0.160496 | 0.21875 | 0.088889 | 0.062222 | 0.037691 | 0.025338 | 0.021529 | 0.016156 | 0.012484 | 0.010353 | 0.006687 | 0.493412 | 10,821 | 69.699142 | 119.59551 | 91.399086 | 0 | 0 | 17.75 | 6 | 63 | 0 | 0 | 54 | 0 | 0 | 0 | 32 | 0 | 0 | 54 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,982.3988 | 1,984.4586 | 1,980.6506 | 2,486.9954 | 2,619.0139 | 2.144697 | 2.142869 | 2.145994 | 1.77002 | 1.695799 | 16 | 8 | 1 | 1.699988 | 21.725405 | 14.379083 | 12.867661 | 10.629917 | 8.553182 | 6.163477 | 21.725405 | 14.379083 | 12.867661 | 10.629917 | 8.553182 | 5.963493 | 0.72418 | 0.449346 | 0.285948 | 0.174261 | 0.109656 | 0.067767 | 3.934922 | 268.69971 | 24.523317 | 11.146543 | 8.399091 | 9.111673 | 0.574903 | 0.335775 | 0.184944 | 0.104995 | 80.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 493.64136 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 493.64136 | 41.069 | 96.637894 | 65.136002 | 9.751966 | 53.393822 | 5.065188 | 0 | 0 | 0 | 222.58749 | 16.638498 | 40.543346 | 9.706819 | 36.484203 | 0 | 51.488575 | 50.881031 | 106.61926 | 123.83948 | 31.029167 | 3.271739 | 16.168497 | 0 | 6.970751 | 649 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCC | BACE_650 | 1 | Test | 7.39794 | 383.3913 | 4.7039 | 3 | 0 | 5 | 28 | 1 | 1 | 3 | 67.919998 | 74.584999 | 94.416397 | 45.214001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.7399 | 0 | 2.2139 | 0 | 0 | 24.6761 | -2.2826 | 0 | 9.0346 | 1.8192 | 6.1453 | 0 | -0.5588 | 0 | 9.162 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1953 | 0 | 2.6737 | 0 | 0 | 0 | 0 | 0 | 16.0987 | 5.9222 | 0 | 0 | 0 | 29.5529 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.8699 | 0 | 2.2139 | 0 | 0 | 3.0845 | -2.2826 | 0 | 4.5173 | 0.9096 | 1.5363 | 0 | -0.5588 | 0 | 9.162 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1953 | 0 | 2.6737 | 0 | 0 | 0 | 0 | 0 | 16.0987 | 5.9222 | 0 | 0 | 0 | 14.7765 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 146 | 460 | 175 | 427 | 48 | 19.186106 | 1.816216 | 1.984205 | 0.2283 | 1,983 | 5.246032 | 26.206165 | 20 | 2.783389 | 0.217632 | 1,129.8309 | 110.24531 | 137.91562 | 62.5 | 8,223 | 15,535 | 27.852041 | 10 | 8,115 | 28,313 | 141.64285 | 91 | 1,418 | 128 | 40.761417 | 6.170674 | 4.26246 | 593 | 287 | 10.25 | 1.607143 | 15.447462 | 8.664097 | 6.183598 | 4.427158 | 2.974133 | 1.846314 | 0.551695 | 0.288803 | 0.143805 | 0.075037 | 0.039133 | 0.020289 | 1,580.4667 | 94.711754 | 3.2229 | 180 | 0.86641 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.566008 | 0.379204 | 0.285324 | 0.090909 | 0.233333 | 0.093023 | 0.064815 | 0.039229 | 0.026372 | 0.023144 | 0.017688 | 0.013076 | 0.010974 | 0.005682 | 0.521654 | 7,759 | 65.431221 | 110.24531 | 84.691978 | 0 | 0 | 16.25 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,533.5178 | 1,535.3906 | 1,531.8694 | 1,968.7754 | 2,084.7161 | 2.258079 | 2.255854 | 2.259713 | 1.828367 | 1.744066 | 14 | 7 | 1 | 1.758695 | 20.31119 | 13.379083 | 12.160554 | 10.129917 | 8.186192 | 5.96919 | 20.31119 | 13.379083 | 12.160554 | 10.129917 | 8.186192 | 5.769205 | 0.7254 | 0.445969 | 0.282804 | 0.171694 | 0.107713 | 0.067084 | 3.715016 | 249.1873 | 22.564951 | 9.793041 | 7.270227 | 7.892125 | 0.580253 | 0.342752 | 0.191323 | 0.111432 | 74.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 30 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.607143 | -1.647059 | 0.176471 | 444.49265 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 416.11688 | 39.209167 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 190.10574 | 0 | 40.543346 | 9.706819 | 50.821964 | 0 | 61.785709 | 27.205265 | 99.977264 | 105.20045 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 650 |
FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_651 | 1 | Test | 7.39794 | 429.43491 | 5.3306 | 3 | 0 | 8 | 31 | 1 | 1 | 3 | 67.919998 | 85.084999 | 103.8546 | 48.792999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 8 | 1 | 0 | 2 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5826 | 0 | 8.1124 | 0 | 0 | 24.8183 | -2.2908 | 0 | 9.3502 | 1.8176 | 6.1466 | 0 | -0.5821 | 0 | 9.2383 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2554 | 0 | 2.6858 | 0 | 0 | 0 | 0 | 0 | 16.3036 | 5.9673 | 0 | 0 | 0 | 46.507198 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5826 | 0 | 2.0281 | 0 | 0 | 3.1023 | -2.2908 | 0 | 4.6751 | 0.9088 | 1.5366 | 0 | -0.5821 | 0 | 9.2383 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2554 | 0 | 2.6858 | 0 | 0 | 0 | 0 | 0 | 16.3036 | 5.9673 | 0 | 0 | 0 | 15.5024 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 158 | 520 | 187 | 451 | 51 | 21.265547 | 1.832512 | 1.985728 | 0.216851 | 2,812 | 6.047312 | 29.022411 | 20 | 3.035359 | 0.229514 | 2,036.9507 | 124.17592 | 160.26256 | 70 | 11,569 | 22,325 | 38.089489 | 10 | 11,452 | 42,084 | 181.41936 | 118 | 1,966 | 188 | 49.565681 | 6.253406 | 4.284369 | 808 | 391 | 12.612904 | 1.898023 | 16.946747 | 9.724252 | 6.976134 | 4.935788 | 3.256124 | 1.97036 | 0.546669 | 0.294674 | 0.151655 | 0.079609 | 0.041217 | 0.020961 | 2,325.0667 | 126.26157 | 4.294224 | 180 | 0.884023 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.411958 | 0.330949 | 0.172842 | 0.212121 | 0.086957 | 0.061002 | 0.036966 | 0.02485 | 0.02104 | 0.01572 | 0.01177 | 0.010029 | 0.006648 | 0.480455 | 12,796 | 71.777298 | 124.17592 | 94.75264 | 0 | 0 | 18.5 | 6 | 30 | 0 | 0 | 90 | 0 | 0 | 0 | 7 | 0 | 0 | 49 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,220.9644 | 2,223.6472 | 2,218.1013 | 2,761.0747 | 2,912.2449 | 2.10612 | 2.104106 | 2.10797 | 1.752545 | 1.67779 | 17 | 9 | 0.888889 | 1.665212 | 22.43251 | 14.879083 | 13.221214 | 10.879917 | 8.729959 | 6.288477 | 22.43251 | 14.879083 | 13.221214 | 10.879917 | 8.729959 | 6.088493 | 0.723629 | 0.450881 | 0.287418 | 0.175483 | 0.110506 | 0.06841 | 4.048278 | 278.18408 | 25.446608 | 11.799845 | 8.938277 | 9.686 | 0.572486 | 0.333008 | 0.182789 | 0.103149 | 85.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 501.42075 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 473.04495 | 45.246449 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 28.375778 | 0 | 240.99654 | 0 | 58.561817 | 9.706819 | 36.484203 | 14.038015 | 34.319988 | 51.796631 | 112.40206 | 134.85938 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 651 |
Fc1ccc(cc1C#CC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_658 | 1 | Test | 7.387216 | 387.3551 | 4.4532 | 3 | 0 | 5 | 28 | 1 | 1 | 3 | 67.919998 | 80.751999 | 89.975403 | 43.287998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 7 | 1 | 0 | 2 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.806 | 0 | 0 | 0 | 0 | 18.8846 | -2.346 | 0 | 7.6703 | 1.4863 | 4.8198 | 0 | -0.793 | 0 | 8.9967 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9682 | 0 | 2.5198 | 0 | 0 | 0 | 0 | 0 | 15.8208 | 5.8142 | 0 | 0 | 0 | 45.772301 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.403 | 0 | 0 | 0 | 0 | 2.6978 | -2.346 | 0 | 3.8351 | 0.7432 | 0.964 | 0 | -0.793 | 0 | 8.9967 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9682 | 0 | 2.5198 | 0 | 0 | 0 | 0 | 0 | 15.8208 | 5.8142 | 0 | 0 | 0 | 15.2574 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 148 | 512 | 179 | 456 | 50 | 18.898424 | 1.777778 | 1.963922 | 0.230031 | 1,935 | 5.119048 | 26.046106 | 21 | 2.695375 | 0.211467 | 2,065.9148 | 111.50132 | 137.27928 | 64 | 8,021 | 16,298 | 26.459183 | 11 | 7,895 | 32,163 | 138.21428 | 89 | 1,378 | 118 | 50.627151 | 6.105679 | 4.305559 | 568 | 275 | 9.821428 | 1.464286 | 15.04097 | 8.209086 | 6.017089 | 4.381114 | 2.942468 | 1.814365 | 0.537178 | 0.273636 | 0.136752 | 0.071822 | 0.037724 | 0.019302 | 1,516.9667 | 90.906425 | 3.045235 | 180 | 0.820909 | 7.5 | 4.666667 | 3.298611 | 2.175556 | 1.458889 | 1.076689 | 0.704046 | 0.366859 | 0.256258 | 0.090807 | 0.25 | 0.106061 | 0.065972 | 0.043511 | 0.029773 | 0.026261 | 0.020116 | 0.012229 | 0.011648 | 0.006985 | 0.56557 | 7,357 | 66.219772 | 111.50132 | 85.02211 | 0 | 0 | 17 | 6 | 30 | 0 | 0 | 75 | 0 | 0 | 0 | 7 | 0 | 0 | 39 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,484.8512 | 1,487.2594 | 1,482.2727 | 1,967.9702 | 2,103.3638 | 2.322868 | 2.31991 | 2.325671 | 1.837526 | 1.740249 | 13 | 7 | 0.857143 | 1.798974 | 20.474327 | 13.289766 | 12.324785 | 10.403123 | 8.328754 | 6.12866 | 20.474327 | 13.289766 | 12.324785 | 10.403123 | 8.328754 | 5.928676 | 0.731226 | 0.442992 | 0.280109 | 0.170543 | 0.106779 | 0.066614 | 3.651625 | 252.76871 | 22.507435 | 9.313918 | 6.668463 | 7.486871 | 0.588756 | 0.3535 | 0.194982 | 0.11194 | 80.75 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 30 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.607143 | -1.647059 | 0.176471 | 422.24164 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 393.86588 | 34.759808 | 53.953518 | 56.947674 | 9.751966 | 52.503624 | 10.745362 | 0 | 28.375778 | 17.775217 | 157.4287 | 0 | 40.543346 | 27.482035 | 50.821964 | 0 | 25.739992 | 48.754269 | 79.529739 | 94.438301 | 36.709339 | 3.271739 | 7.98017 | 0 | 6.970751 | 658 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC#N | BACE_693 | 1 | Test | 7.30103 | 398.40591 | 3.9972 | 4 | 0 | 7 | 29 | 1 | 1 | 3 | 91.709999 | 79.084999 | 104.2631 | 46.556999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 8 | 1 | 0 | 1 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6162 | 0 | 6.8601 | 0 | 0 | 25.9519 | -2.2742 | 0 | 3.5279 | 1.9351 | 7.0717 | 0 | -0.4833 | 0 | 9.2674 | 0 | 0 | 0 | 0 | 10.9824 | 0 | 6.3335 | 0 | 2.734 | 0 | 0 | 0 | 0 | 0 | 16.356001 | 5.9776 | 0 | 0 | 0 | 29.754999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6162 | 0 | 2.2867 | 0 | 0 | 3.244 | -2.2742 | 0 | 3.5279 | 0.9676 | 1.7679 | 0 | -0.4833 | 0 | 9.2674 | 0 | 0 | 0 | 0 | 10.9824 | 0 | 6.3335 | 0 | 2.734 | 0 | 0 | 0 | 0 | 0 | 16.356001 | 5.9776 | 0 | 0 | 0 | 14.8775 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 476 | 179 | 429 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 65 | 9,217 | 17,795 | 30.846611 | 10 | 9,102 | 33,374 | 153.79311 | 99 | 1,589 | 148 | 44.382332 | 6.209971 | 4.270543 | 661 | 320 | 11.034483 | 1.633769 | 15.808889 | 9.03415 | 6.659508 | 4.836098 | 3.285137 | 2.045312 | 0.545134 | 0.291424 | 0.151352 | 0.080602 | 0.042664 | 0.022232 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.874273 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 88.045532 | 0 | 0 | 17 | 36 | 53 | 0 | 0 | 84 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,783.3334 | 1,785.302 | 1,781.6282 | 2,241.2473 | 2,363.2278 | 2.160106 | 2.158153 | 2.161519 | 1.777034 | 1.70052 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05508 | 23.54348 | 10.463674 | 7.816867 | 8.494871 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 79.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 462.5907 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 462.5907 | 37.517132 | 62.533512 | 74.694756 | 9.751966 | 71.964966 | 5.065188 | 0 | 0 | 0 | 201.06319 | 0 | 40.543346 | 9.706819 | 54.766644 | 0 | 51.479984 | 33.712444 | 114.22012 | 108.90952 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 693 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCOC | BACE_694 | 1 | Test | 7.30103 | 429.45969 | 4.2203 | 4 | 0 | 9 | 31 | 1 | 1 | 3 | 77.150002 | 80.084999 | 114.6454 | 50.363998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 3 | 0 | 2 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.586 | 0 | 8.1602 | 0 | 8.146401 | 26.281401 | -2.25 | 0 | 0 | 2.0254 | 7.0652 | 0 | -0.4531 | 0 | 9.3729 | 0 | 0 | 0 | 0 | 0 | 0 | 6.4243 | 0 | 2.7883 | 0 | 0 | 0 | 0 | 0 | 16.5634 | 14.2639 | 0 | 0 | 0 | 30.0467 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.793 | 0 | 2.7201 | 0 | 4.0732 | 3.2852 | -2.25 | 0 | 0 | 1.0127 | 1.7663 | 0 | -0.4531 | 0 | 9.3729 | 0 | 0 | 0 | 0 | 0 | 0 | 6.4243 | 0 | 2.7883 | 0 | 0 | 0 | 0 | 0 | 16.5634 | 7.1319 | 0 | 0 | 0 | 15.0234 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 158 | 490 | 187 | 438 | 51 | 21.265547 | 1.832512 | 1.985728 | 0.216851 | 2,812 | 6.047312 | 29.022411 | 20 | 3.035359 | 0.229514 | 2,036.9507 | 124.17592 | 160.26256 | 69.5 | 11,569 | 21,241 | 38.089489 | 10 | 11,452 | 37,795 | 181.41936 | 118 | 1,966 | 188 | 42.652313 | 6.293037 | 4.263816 | 808 | 391 | 12.612904 | 1.898023 | 17.424625 | 9.830617 | 7.110323 | 5.071265 | 3.394008 | 2.085673 | 0.562085 | 0.297897 | 0.154572 | 0.081795 | 0.042962 | 0.022188 | 2,325.0667 | 126.26157 | 4.294224 | 180 | 0.893692 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.411958 | 0.330949 | 0.172842 | 0.212121 | 0.086957 | 0.061002 | 0.036966 | 0.02485 | 0.02104 | 0.01572 | 0.01177 | 0.010029 | 0.006648 | 0.480455 | 12,796 | 71.777298 | 124.17592 | 94.899086 | 0 | 0 | 18.25 | 6 | 63 | 0 | 0 | 54 | 0 | 0 | 0 | 32 | 0 | 0 | 54 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,233.9644 | 2,236.1846 | 2,232.1985 | 2,826.7686 | 2,977.5686 | 2.093135 | 2.091425 | 2.094274 | 1.717452 | 1.644977 | 17 | 9 | 0.888889 | 1.665212 | 22.43251 | 14.879083 | 13.221214 | 10.879917 | 8.729959 | 6.288477 | 22.43251 | 14.879083 | 13.221214 | 10.879917 | 8.729959 | 6.088493 | 0.723629 | 0.450881 | 0.287418 | 0.175483 | 0.110506 | 0.06841 | 4.048278 | 278.18408 | 25.504347 | 11.841005 | 8.973033 | 9.741841 | 0.572486 | 0.333008 | 0.182789 | 0.103149 | 80.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 524.3847 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 524.3847 | 53.762634 | 79.99939 | 66.951912 | 9.751966 | 53.393822 | 5.065188 | 0 | 0 | 0 | 255.45982 | 10.004236 | 40.543346 | 9.706819 | 36.484203 | 0 | 60.357277 | 33.42374 | 127.90148 | 156.71181 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 694 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCO | BACE_695 | 1 | Test | 7.30103 | 401.40649 | 3.3556 | 4 | 1 | 7 | 29 | 1 | 1 | 3 | 88.150002 | 79.084999 | 105.2932 | 46.694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 2 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6054 | 0 | 3.8572 | 0 | 7.435 | 25.469601 | -2.2768 | 0 | 0 | 1.8949 | 6.6661 | 0 | -0.5185 | 0 | 9.2515 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2985 | 0 | 2.717 | 0 | 0 | 0 | 0 | 13.6078 | 16.3165 | 5.9725 | 0 | 0 | 0 | 29.754999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6054 | 0 | 1.9286 | 0 | 3.7175 | 3.1837 | -2.2768 | 0 | 0 | 0.9475 | 1.6665 | 0 | -0.5185 | 0 | 9.2515 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2985 | 0 | 2.717 | 0 | 0 | 0 | 0 | 13.6078 | 16.3165 | 5.9725 | 0 | 0 | 0 | 14.8775 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 474 | 179 | 426 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 65.5 | 9,217 | 17,675 | 30.846611 | 10 | 9,102 | 32,921 | 153.79311 | 99 | 1,589 | 148 | 44.714485 | 6.201955 | 4.273046 | 661 | 320 | 11.034483 | 1.633769 | 15.756483 | 8.949922 | 6.487577 | 4.647779 | 3.123022 | 1.93257 | 0.543327 | 0.288707 | 0.147445 | 0.077463 | 0.040559 | 0.021006 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.866121 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 88.399086 | 0 | 0 | 17.25 | 6 | 60 | 0 | 0 | 54 | 0 | 0 | 0 | 30 | 0 | 0 | 52 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,746.3334 | 1,748.3199 | 1,744.6449 | 2,232.5022 | 2,359.741 | 2.20137 | 2.199335 | 2.202816 | 1.79001 | 1.709853 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05508 | 23.54348 | 10.463674 | 7.816867 | 8.494871 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 79.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 467.2771 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 467.2771 | 36.619637 | 96.637894 | 65.136002 | 9.751966 | 53.393822 | 5.065188 | 0 | 0 | 0 | 200.67261 | 16.638498 | 40.543346 | 9.706819 | 36.484203 | 0 | 51.488575 | 46.431667 | 84.704376 | 123.83948 | 31.029167 | 3.271739 | 16.168497 | 0 | 6.970751 | 695 |
FC(F)(F)CCCc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_722 | 1 | Test | 7.221849 | 441.39441 | 5.2814 | 3 | 0 | 8 | 31 | 1 | 1 | 3 | 67.919998 | 95.834999 | 103.0316 | 46.266998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5294 | 0 | 4.1854 | 0 | 0 | 24.7232 | -2.336 | 0 | 0 | 1.6952 | 6.3013 | 0 | -4.1945 | 0 | 9.2083 | 0 | 0 | 0 | 0 | 0 | 0 | 6.229 | 0 | 2.6308 | 0 | 0 | 0 | 0 | 0 | 16.335501 | 5.9289 | 0 | 0 | 0 | 76.138496 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5294 | 0 | 1.3951 | 0 | 0 | 3.0904 | -2.336 | 0 | 0 | 0.8476 | 1.5753 | 0 | -2.0972 | 0 | 9.2083 | 0 | 0 | 0 | 0 | 0 | 0 | 6.229 | 0 | 2.6308 | 0 | 0 | 0 | 0 | 0 | 16.335501 | 5.9289 | 0 | 0 | 0 | 15.2277 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 164 | 598 | 193 | 493 | 51 | 20.572401 | 1.754717 | 1.94182 | 0.220474 | 2,730 | 5.870968 | 28.796389 | 23 | 2.812889 | 0.221223 | 8,597.0146 | 125.88841 | 159.45352 | 73 | 11,229 | 23,891 | 35.311134 | 12 | 11,088 | 49,636 | 176.12903 | 115 | 1,895 | 139 | 65.277611 | 6.189414 | 5.496279 | 719 | 350 | 11.290322 | 1.858481 | 16.495569 | 9.37749 | 7.116572 | 5.007768 | 3.406526 | 2.106007 | 0.532115 | 0.284166 | 0.145236 | 0.08077 | 0.043121 | 0.022404 | 2,243.0667 | 121.80859 | 4.127053 | 180 | 0.852499 | 9.5 | 4.444445 | 3.361111 | 2.002222 | 1.514445 | 1.048209 | 0.651077 | 0.539194 | 0.455941 | 0.316198 | 0.287879 | 0.090703 | 0.065904 | 0.038504 | 0.029124 | 0.022787 | 0.017134 | 0.015406 | 0.013027 | 0.0102 | 0.580467 | 11,947 | 72.902428 | 125.88841 | 93.820663 | 0 | 0 | 20 | 6 | 30 | 0 | 0 | 144 | 0 | 0 | 0 | 7 | 0 | 0 | 91 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 98 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,218.9644 | 2,222.8372 | 2,214.0344 | 2,865.4333 | 3,059.832 | 2.097401 | 2.094611 | 2.100617 | 1.698087 | 1.610418 | 15 | 8 | 0.875 | 1.707098 | 22.81119 | 14.52553 | 14.471214 | 10.70314 | 8.61446 | 6.131038 | 22.81119 | 14.52553 | 14.471214 | 10.70314 | 8.61446 | 5.931054 | 0.735845 | 0.440168 | 0.295331 | 0.172631 | 0.109044 | 0.066641 | 3.939541 | 283.08566 | 25.331141 | 10.318616 | 8.868899 | 8.431687 | 0.597755 | 0.324783 | 0.173011 | 0.097908 | 95.833336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 483.50195 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 483.50195 | 38.681084 | 62.533512 | 56.947674 | 9.751966 | 107.73795 | 5.065188 | 0 | 0 | 0 | 202.78458 | 0 | 40.543346 | 9.706819 | 90.539619 | 0 | 51.479984 | 33.712444 | 115.38407 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 8.692145 | 722 |
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_749 | 1 | Test | 7.154902 | 429.3407 | 3.8733 | 4 | 0 | 7 | 30 | 1 | 1 | 3 | 77.150002 | 96.084999 | 94.644096 | 43.234001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 7 | 2 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.3599 | 0 | 0.1505 | 0 | 0 | 17.7999 | -4.4207 | 0 | 0 | 1.2285 | 3.4973 | 0 | -0.9906 | 0 | 8.9478 | 0 | 0 | 0 | 0 | 0 | 0 | 5.8674 | 0 | 2.4126 | 0 | 0 | 0 | 0 | 0 | 15.837 | 12.4577 | 0 | 0 | 0 | 76.5271 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.3599 | 0 | 0.1505 | 0 | 0 | 2.5428 | -2.2104 | 0 | 0 | 0.6143 | 0.6995 | 0 | -0.9906 | 0 | 8.9478 | 0 | 0 | 0 | 0 | 0 | 0 | 5.8674 | 0 | 2.4126 | 0 | 0 | 0 | 0 | 0 | 15.837 | 6.2288 | 0 | 0 | 0 | 15.3054 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 158 | 626 | 189 | 504 | 52 | 19.997036 | 1.756098 | 1.947542 | 0.223623 | 2,387 | 5.487356 | 27.746798 | 22 | 2.817856 | 0.21195 | 6,390.2163 | 121.98857 | 151.28996 | 72 | 9,829 | 21,776 | 31.16 | 12 | 9,673 | 47,073 | 159.13333 | 103 | 1,684 | 132 | 70.105789 | 6.089126 | 4.370962 | 643 | 313 | 10.433333 | 1.72 | 15.489604 | 8.546569 | 6.294754 | 4.451112 | 2.953478 | 1.841718 | 0.51632 | 0.26708 | 0.133931 | 0.070653 | 0.036918 | 0.018793 | 1,912.3667 | 107.20239 | 3.426718 | 180 | 0.801241 | 8.5 | 4.888889 | 3.298611 | 2.255556 | 1.625556 | 1.119138 | 0.790852 | 0.465624 | 0.42564 | 0.107336 | 0.265625 | 0.104019 | 0.063435 | 0.043376 | 0.030671 | 0.023811 | 0.020278 | 0.012934 | 0.013301 | 0.005111 | 0.577451 | 9,694 | 71.098709 | 121.98857 | 92.797462 | 0 | 0 | 20 | 6 | 48 | 0 | 0 | 129 | 0 | 0 | 0 | 22 | 0 | 0 | 112 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 96 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,839.2322 | 1,843.3185 | 1,834.6321 | 2,738.6702 | 2,981.6511 | 2.292616 | 2.288668 | 2.296609 | 1.633436 | 1.520131 | 14 | 7 | 1 | 1.778856 | 22.051678 | 14.145609 | 13.507307 | 10.858464 | 8.505373 | 6.386751 | 22.051678 | 14.145609 | 13.507307 | 10.858464 | 8.505373 | 6.186767 | 0.735056 | 0.44205 | 0.28739 | 0.172357 | 0.106317 | 0.066524 | 3.816155 | 275.30612 | 24.350315 | 10.101171 | 7.667804 | 8.19889 | 0.594506 | 0.340292 | 0.180165 | 0.106623 | 96.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 445.53094 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 445.53094 | 32.455311 | 58.536354 | 56.947674 | 19.503931 | 51.036274 | 15.810551 | 36.036945 | 0 | 17.775217 | 157.4287 | 9.751966 | 40.543346 | 63.518978 | 36.484203 | 0 | 25.739992 | 39.612499 | 45.19006 | 102.31517 | 53.889072 | 8.951914 | 7.98017 | 4.582838 | 6.970751 | 749 |
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1 | BACE_750 | 1 | Test | 7.154902 | 443.36719 | 4.3595 | 4 | 0 | 7 | 31 | 1 | 1 | 3 | 77.150002 | 97.751999 | 99.685303 | 45.069 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 6 | 2 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.9761 | 0 | 0.1718 | 0 | 0 | 15.93 | -4.3543 | 0 | 0 | 1.3349 | 5.4433 | 0 | -0.9456 | 0 | 9.0715 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0089 | 0 | 2.4748 | 0 | 0 | 0 | 0 | 0 | 16.1336 | 12.8752 | 0 | 0 | 0 | 77.866402 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4881 | 0 | 0.1718 | 0 | 0 | 2.655 | -2.1771 | 0 | 0 | 0.6675 | 0.9072 | 0 | -0.9456 | 0 | 9.0715 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0089 | 0 | 2.4748 | 0 | 0 | 0 | 0 | 0 | 16.1336 | 6.4376 | 0 | 0 | 0 | 15.5733 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 164 | 634 | 197 | 515 | 55 | 20.402502 | 1.730233 | 1.931207 | 0.22139 | 2,562 | 5.509677 | 28.399448 | 23 | 2.827869 | 0.20525 | 15,269.291 | 128.89737 | 157.54138 | 74 | 10,511 | 22,887 | 31.51717 | 13 | 10,316 | 48,504 | 165.29033 | 107 | 1,807 | 133 | 71.821663 | 6.200426 | 4.376795 | 664 | 324 | 10.451612 | 1.685744 | 16.412254 | 8.963236 | 6.750653 | 4.762614 | 3.178564 | 2.037 | 0.529428 | 0.271613 | 0.137768 | 0.072161 | 0.03784 | 0.0194 | 2,058.3999 | 111.78036 | 3.423919 | 180 | 0.81484 | 9 | 5.333334 | 3.486111 | 2.606667 | 1.792222 | 1.297143 | 0.837727 | 0.535415 | 0.42564 | 0.140394 | 0.272727 | 0.108844 | 0.063384 | 0.047394 | 0.0309 | 0.024945 | 0.019482 | 0.01409 | 0.012519 | 0.006382 | 0.594285 | 10,390 | 74.428146 | 128.89737 | 95.261559 | 0 | 0 | 20.5 | 6 | 48 | 0 | 0 | 129 | 0 | 0 | 0 | 22 | 0 | 0 | 112 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 96 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,980.7976 | 1,985.0287 | 1,976.0404 | 2,913.606 | 3,165.4597 | 2.340657 | 2.336783 | 2.34457 | 1.686555 | 1.5728 | 14 | 7 | 1 | 1.820325 | 22.921921 | 14.556293 | 14.036998 | 11.328087 | 8.805765 | 6.888618 | 22.921921 | 14.556293 | 14.036998 | 11.328087 | 8.805765 | 6.688633 | 0.739417 | 0.4411 | 0.286469 | 0.171638 | 0.104831 | 0.066886 | 3.837521 | 290.98215 | 25.331141 | 10.318616 | 7.619358 | 8.431687 | 0.598062 | 0.345274 | 0.181583 | 0.110516 | 97.75 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 471.72806 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 471.72806 | 42.475998 | 49.956356 | 56.947674 | 19.503931 | 53.682526 | 15.810551 | 36.036945 | 0 | 17.775217 | 179.53888 | 9.751966 | 40.543346 | 63.518978 | 36.484203 | 0 | 25.739992 | 43.699444 | 78.062386 | 91.553009 | 53.889072 | 8.951914 | 7.98017 | 4.582838 | 6.970751 | 750 |
FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_778 | 1 | Test | 7.09691 | 419.397 | 3.7484 | 4 | 0 | 8 | 30 | 1 | 1 | 3 | 84.989998 | 87.251999 | 103.271 | 46.535 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 8 | 1 | 0 | 0 | 3 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5247 | 0 | 4.3033 | 0 | 0 | 23.9737 | -2.3254 | 0 | 0 | 2.6406 | 5.5984 | 0 | -0.6974 | 0 | 9.1789 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1771 | 0 | 2.6165 | 0 | 0 | 0 | 0 | 0 | 32.027302 | 5.9206 | 0 | 0 | 0 | 46.448002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5247 | 0 | 1.4344 | 0 | 0 | 2.9967 | -2.3254 | 0 | 0 | 0.8802 | 1.3996 | 0 | -0.6974 | 0 | 9.1789 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1771 | 0 | 2.6165 | 0 | 0 | 0 | 0 | 0 | 16.0137 | 5.9206 | 0 | 0 | 0 | 15.4827 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 156 | 536 | 187 | 455 | 52 | 20.284718 | 1.791045 | 1.966307 | 0.222032 | 2,410 | 5.54023 | 27.817141 | 21 | 2.830868 | 0.21462 | 2,846.1331 | 121.49265 | 151.55536 | 69 | 9,927 | 20,005 | 31.533333 | 11 | 9,781 | 39,330 | 160.66667 | 104 | 1,700 | 148 | 58.122189 | 6.200041 | 4.315059 | 684 | 332 | 11.066667 | 1.622222 | 16.147888 | 9.178375 | 6.74398 | 4.8771 | 3.251081 | 2.007222 | 0.538263 | 0.286824 | 0.146608 | 0.077414 | 0.040639 | 0.020909 | 1,951.2 | 109.37929 | 3.568666 | 180 | 0.860473 | 7.5 | 4.666667 | 3.361111 | 2.042222 | 1.410278 | 1.048209 | 0.747449 | 0.411958 | 0.340949 | 0.143967 | 0.234375 | 0.101449 | 0.064637 | 0.038532 | 0.026609 | 0.023294 | 0.019165 | 0.01177 | 0.011365 | 0.006544 | 0.531197 | 9,921 | 70.768692 | 121.49265 | 91.79409 | 0 | 0 | 18.5 | 6 | 51 | 0 | 0 | 84 | 0 | 0 | 0 | 24 | 0 | 0 | 74 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,928.3572 | 1,930.9703 | 1,925.5995 | 2,466.9155 | 2,616.3271 | 2.198281 | 2.195945 | 2.200408 | 1.788655 | 1.704737 | 15 | 8 | 0.875 | 1.762993 | 21.88854 | 14.289766 | 13.031892 | 10.913707 | 8.646426 | 6.313365 | 21.88854 | 14.289766 | 13.031892 | 10.913707 | 8.646426 | 6.11338 | 0.729618 | 0.446555 | 0.283302 | 0.173233 | 0.10808 | 0.06718 | 3.847874 | 273.75452 | 24.465645 | 10.626605 | 7.731903 | 8.666225 | 0.582839 | 0.346136 | 0.188123 | 0.10778 | 87.25 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 472.0415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 472.0415 | 41.676003 | 62.533512 | 80.53936 | 9.751966 | 53.393822 | 5.065188 | 0 | 0 | 0 | 219.08165 | 0 | 76.500153 | 9.706819 | 36.484203 | 0 | 42.899986 | 35.481865 | 95.541695 | 120.52161 | 31.029167 | 8.925095 | 7.98017 | 0 | 6.970751 | 778 |
FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_779 | 1 | Test | 7.09691 | 423.40399 | 4.5783 | 3 | 0 | 8 | 30 | 2 | 2 | 3 | 67.919998 | 87.917999 | 102.3075 | 46.358002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 8 | 2 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5422 | 0 | 4.5516 | 0 | 0 | 24.355 | -2.4028 | 0 | 0 | 1.7016 | 5.8372 | 0 | -0.6771 | 0 | 9.2212 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2272 | 0 | 2.639 | 0 | 0 | 0 | 0 | 0 | 16.343599 | 5.9446 | 0 | 0 | 0 | 66.078102 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5422 | 0 | 1.5172 | 0 | 0 | 3.0444 | -1.2014 | 0 | 0 | 0.8508 | 1.4593 | 0 | -0.6771 | 0 | 9.2212 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2272 | 0 | 2.639 | 0 | 0 | 0 | 0 | 0 | 16.343599 | 5.9446 | 0 | 0 | 0 | 16.519501 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 156 | 542 | 187 | 446 | 52 | 20.284718 | 1.791045 | 1.966307 | 0.222032 | 2,410 | 5.54023 | 27.817141 | 21 | 2.830868 | 0.21462 | 2,846.1331 | 121.49265 | 151.55536 | 69.5 | 9,927 | 20,024 | 31.533333 | 11 | 9,781 | 39,435 | 160.66667 | 104 | 1,700 | 148 | 60.359138 | 6.531145 | 4.319249 | 684 | 332 | 11.066667 | 1.622222 | 16.194956 | 9.285839 | 6.871673 | 4.994603 | 3.343268 | 2.074929 | 0.539832 | 0.290182 | 0.149384 | 0.079279 | 0.041791 | 0.021614 | 1,951.2 | 109.37929 | 3.568666 | 180 | 0.870547 | 7.5 | 4.666667 | 3.361111 | 2.042222 | 1.410278 | 1.048209 | 0.747449 | 0.411958 | 0.340949 | 0.143967 | 0.234375 | 0.101449 | 0.064637 | 0.038532 | 0.026609 | 0.023294 | 0.019165 | 0.01177 | 0.011365 | 0.006544 | 0.531197 | 9,921 | 70.768692 | 121.49265 | 92.082771 | 0 | 0 | 18.75 | 6 | 30 | 0 | 0 | 105 | 0 | 0 | 0 | 7 | 0 | 0 | 62 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 61 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,936.8154 | 1,939.9819 | 1,933.0483 | 2,509.3354 | 2,676.1404 | 2.190769 | 2.187965 | 2.193771 | 1.764534 | 1.674218 | 15 | 8 | 0.875 | 1.762993 | 21.88854 | 14.289766 | 13.031892 | 10.913707 | 8.646426 | 6.313365 | 21.88854 | 14.289766 | 13.031892 | 10.913707 | 8.646426 | 6.11338 | 0.729618 | 0.446555 | 0.283302 | 0.173233 | 0.10808 | 0.06718 | 3.847874 | 273.75452 | 24.407978 | 10.587288 | 7.69983 | 8.61381 | 0.582839 | 0.346136 | 0.188123 | 0.10778 | 87.916664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.566667 | -1.647059 | 0.176471 | 479.30237 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 479.30237 | 43.263924 | 62.533512 | 56.947674 | 9.751966 | 53.682526 | 5.065188 | 0 | 0 | 0 | 248.05757 | 0 | 58.561817 | 27.72529 | 36.484203 | 0 | 42.899986 | 42.57748 | 89.019829 | 131.47905 | 32.332047 | 3.271739 | 7.98017 | 0 | 6.970751 | 779 |
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_780 | 1 | Test | 7.09691 | 345.34329 | 3.6573 | 3 | 0 | 4 | 25 | 1 | 1 | 3 | 67.919998 | 68.084999 | 88.445297 | 41.035 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2871 | 0 | 0 | 0 | 0 | 25.651501 | -2.2323 | 0 | 0 | 1.8904 | 6.3696 | 0 | -0.4685 | 0 | 9.1085 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1828 | 0 | 2.6898 | 0 | 0 | 0 | 0 | 0 | 15.9352 | 6.1491 | 0 | 0 | 0 | 29.962799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6436 | 0 | 0 | 0 | 0 | 3.2064 | -2.2323 | 0 | 0 | 0.9452 | 1.5924 | 0 | -0.4685 | 0 | 9.1085 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1828 | 0 | 2.6898 | 0 | 0 | 0 | 0 | 0 | 15.9352 | 6.1491 | 0 | 0 | 0 | 14.9814 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 134 | 424 | 163 | 390 | 45 | 17.106665 | 1.796407 | 1.982317 | 0.241778 | 1,382 | 4.606667 | 23.492743 | 20 | 2.524108 | 0.21276 | 869.52057 | 95.766342 | 117.05296 | 56.5 | 5,825 | 11,220 | 19.9072 | 10 | 5,762 | 20,958 | 110.56 | 73 | 939 | 91 | 38.529724 | 5.992664 | 4.249496 | 452 | 216 | 8.64 | 1.2832 | 13.740355 | 7.60942 | 5.769388 | 4.240375 | 2.866123 | 1.756076 | 0.549614 | 0.28183 | 0.144235 | 0.075721 | 0.039807 | 0.020419 | 1,071.8667 | 71.651619 | 2.773643 | 180 | 0.845491 | 6.5 | 4.222222 | 3.111111 | 2.042222 | 1.201945 | 0.824535 | 0.410608 | 0.236843 | 0.195008 | 0.037241 | 0.240741 | 0.105556 | 0.069136 | 0.045383 | 0.02671 | 0.024986 | 0.018664 | 0.013932 | 0.013001 | 0.004138 | 0.558107 | 4,765 | 58.689972 | 95.766342 | 75.564972 | 0 | 0 | 14.75 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,069.4048 | 1,071.0624 | 1,067.9375 | 1,452.9888 | 1,555.3142 | 2.32171 | 2.318854 | 2.323845 | 1.794031 | 1.695829 | 11 | 6 | 0.833333 | 1.810697 | 18.189871 | 11.857915 | 11.153395 | 9.455976 | 7.592499 | 5.567492 | 18.189871 | 11.857915 | 11.153395 | 9.455976 | 7.592499 | 5.367507 | 0.727595 | 0.439182 | 0.278835 | 0.168857 | 0.105451 | 0.066266 | 3.413773 | 218.38257 | 19.638626 | 7.861708 | 5.676935 | 6.175726 | 0.594074 | 0.35865 | 0.200599 | 0.118145 | 68.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25 | 27 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.68 | -1.647059 | 0.176471 | 391.81046 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 391.81046 | 35.638725 | 62.533512 | 56.947674 | 9.751966 | 53.682526 | 5.065188 | 0 | 0 | 0 | 168.19086 | 0 | 40.543346 | 9.706819 | 36.484203 | 0 | 60.059982 | 26.53945 | 78.062386 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 780 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC | BACE_800 | 1 | Test | 7.045757 | 373.39639 | 4.5697 | 3 | 0 | 6 | 27 | 1 | 1 | 3 | 67.919998 | 71.084999 | 97.647301 | 44.705002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 0 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.2814 | 0 | 5.604 | 0 | 0 | 26.5826 | -2.2436 | 0 | 0 | 2.0561 | 7.4709 | 0 | -0.3958 | 0 | 9.297 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3866 | 0 | 2.7859 | 0 | 0 | 0 | 0 | 0 | 16.3666 | 6.0017 | 0 | 0 | 0 | 29.7565 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1407 | 0 | 2.802 | 0 | 0 | 3.3228 | -2.2436 | 0 | 0 | 1.0281 | 1.8677 | 0 | -0.3958 | 0 | 9.297 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3866 | 0 | 2.7859 | 0 | 0 | 0 | 0 | 0 | 16.3666 | 6.0017 | 0 | 0 | 0 | 14.8782 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 142 | 432 | 171 | 399 | 47 | 18.492958 | 1.810056 | 1.983622 | 0.23254 | 1,764 | 5.025641 | 25.29792 | 20 | 2.666719 | 0.215679 | 938.99518 | 105.41835 | 130.84541 | 60.5 | 7,345 | 13,571 | 25.061728 | 10 | 7,248 | 24,020 | 130.66667 | 84 | 1,260 | 111 | 38.827869 | 6.150534 | 4.246809 | 545 | 263 | 9.740741 | 1.434842 | 15.154569 | 8.664097 | 6.397841 | 4.620741 | 3.202243 | 1.949267 | 0.56128 | 0.298762 | 0.15233 | 0.079668 | 0.042697 | 0.021902 | 1,389.6 | 86.250343 | 3.02202 | 180 | 0.896286 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.905351 | 0.53823 | 0.354513 | 0.220633 | 0.082645 | 0.241379 | 0.095238 | 0.066194 | 0.040046 | 0.027494 | 0.023825 | 0.017941 | 0.013635 | 0.010506 | 0.006887 | 0.536259 | 6,613 | 63.206039 | 105.41835 | 81.691978 | 0 | 0 | 15.75 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,391.7024 | 1,393.5034 | 1,390.1144 | 1,809.7354 | 1,921.1377 | 2.245837 | 2.243488 | 2.247567 | 1.797292 | 1.710438 | 13 | 7 | 0.857143 | 1.778414 | 19.604084 | 12.879083 | 11.807001 | 9.860914 | 8.101641 | 5.757308 | 19.604084 | 12.879083 | 11.807001 | 9.860914 | 8.101641 | 5.557324 | 0.726077 | 0.444106 | 0.281119 | 0.170016 | 0.108022 | 0.066159 | 3.611565 | 239.00121 | 21.587862 | 9.135336 | 6.716441 | 7.304162 | 0.583225 | 0.347716 | 0.196904 | 0.111674 | 71.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 29 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.62963 | -1.647059 | 0.176471 | 444.53894 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 444.53894 | 44.537449 | 62.533512 | 56.947674 | 9.751966 | 53.682526 | 5.065188 | 0 | 0 | 0 | 212.02063 | 0 | 40.543346 | 9.706819 | 36.484203 | 0 | 66.235069 | 29.263084 | 121.89215 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 800 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCCC | BACE_801 | 1 | Test | 7.045757 | 401.44958 | 5.4821 | 3 | 0 | 8 | 29 | 1 | 1 | 3 | 67.919998 | 74.084999 | 106.8493 | 48.375 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.5569 | 0 | 12.5894 | 0 | 0 | 27.3496 | -2.2238 | 0 | 0 | 2.1675 | 7.8171 | 0 | -0.35 | 0 | 9.43 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5202 | 0 | 2.8518 | 0 | 0 | 0 | 0 | 0 | 16.660601 | 6.0863 | 0 | 0 | 0 | 30.086201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2784 | 0 | 3.1473 | 0 | 0 | 3.4187 | -2.2238 | 0 | 0 | 1.0837 | 1.9543 | 0 | -0.35 | 0 | 9.43 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5202 | 0 | 2.8518 | 0 | 0 | 0 | 0 | 0 | 16.660601 | 6.0863 | 0 | 0 | 0 | 15.0431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 440 | 179 | 407 | 49 | 19.879253 | 1.82199 | 1.984747 | 0.224285 | 2,230 | 5.492611 | 27.135094 | 20 | 2.805368 | 0.220811 | 1,369.9219 | 114.95968 | 145.19191 | 64.5 | 9,217 | 16,345 | 30.846611 | 10 | 9,102 | 27,594 | 153.79311 | 99 | 1,589 | 148 | 39.654778 | 6.253029 | 4.247664 | 661 | 320 | 11.034483 | 1.633769 | 16.568783 | 9.664097 | 7.104948 | 5.151072 | 3.492692 | 2.173059 | 0.571337 | 0.311745 | 0.161476 | 0.085851 | 0.04536 | 0.02362 | 1,799.3334 | 104.23069 | 3.508567 | 180 | 0.935235 | 7 | 4 | 3.111111 | 1.922222 | 1.292222 | 0.92576 | 0.581633 | 0.399613 | 0.305324 | 0.143967 | 0.225806 | 0.090909 | 0.063492 | 0.038444 | 0.025844 | 0.022042 | 0.017107 | 0.012891 | 0.010528 | 0.006856 | 0.507064 | 9,152 | 67.588287 | 114.95968 | 87.691978 | 0 | 0 | 16.75 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,803.3334 | 1,805.2777 | 1,801.6245 | 2,255.8154 | 2,376.2947 | 2.143972 | 2.142065 | 2.145369 | 1.768795 | 1.6937 | 15 | 8 | 0.875 | 1.731767 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 6.028976 | 21.018297 | 13.879083 | 12.514108 | 10.379917 | 8.376405 | 5.828992 | 0.724769 | 0.447712 | 0.284412 | 0.172999 | 0.108784 | 0.067 | 3.823441 | 259.05511 | 23.54348 | 10.463674 | 7.816867 | 8.494871 | 0.577485 | 0.338732 | 0.187455 | 0.107387 | 74.083336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 497.26743 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 497.26743 | 53.436172 | 62.533512 | 56.947674 | 9.751966 | 53.682526 | 5.065188 | 0 | 0 | 0 | 255.85039 | 0 | 40.543346 | 9.706819 | 36.484203 | 0 | 70.684433 | 33.712444 | 165.72192 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 801 |
Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_822 | 1 | Test | 7 | 439.40341 | 4.4032 | 4 | 0 | 9 | 31 | 1 | 1 | 3 | 77.150002 | 91.251999 | 104.1931 | 46.994999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 7 | 1 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4975 | 0 | 7.0771 | 0 | 0 | 19.459801 | -2.3407 | 0 | 0 | 1.5662 | 5.1239 | 0 | -0.7821 | 0 | 9.1626 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1271 | 0 | 2.5789 | 0 | 0 | 0 | 0 | 0 | 16.2314 | 13.9165 | 0 | 0 | 0 | 63.9519 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4975 | 0 | 1.7693 | 0 | 0 | 2.78 | -2.3407 | 0 | 0 | 0.7831 | 1.0248 | 0 | -0.7821 | 0 | 9.1626 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1271 | 0 | 2.5789 | 0 | 0 | 0 | 0 | 0 | 16.2314 | 6.9582 | 0 | 0 | 0 | 15.988 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 580 | 191 | 482 | 53 | 20.977865 | 1.797102 | 1.967385 | 0.218333 | 2,698 | 5.802151 | 28.752415 | 21 | 2.945142 | 0.218266 | 3,886.1509 | 126.11301 | 159.03659 | 72.5 | 11,085 | 22,622 | 35.494278 | 11 | 10,932 | 45,120 | 174.06451 | 113 | 1,893 | 171 | 63.383377 | 6.275361 | 4.331553 | 754 | 366 | 11.806452 | 1.735692 | 16.655609 | 9.469146 | 6.837215 | 4.871821 | 3.179383 | 1.955562 | 0.537278 | 0.286944 | 0.145473 | 0.076122 | 0.039252 | 0.019955 | 2,195.0667 | 119.20198 | 3.795643 | 180 | 0.860831 | 7.5 | 4.666667 | 3.298611 | 2.175556 | 1.514445 | 1.137914 | 0.778699 | 0.424304 | 0.356574 | 0.168658 | 0.227273 | 0.099291 | 0.062238 | 0.041048 | 0.028574 | 0.024211 | 0.01854 | 0.011166 | 0.011143 | 0.006746 | 0.523484 | 11,650 | 72.82399 | 126.11301 | 95.991013 | 0 | 0 | 19.75 | 6 | 48 | 0 | 0 | 108 | 0 | 0 | 0 | 22 | 0 | 0 | 94 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 66 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,118.9644 | 2,122.6636 | 2,115.271 | 3,049.1238 | 3,289.5024 | 2.203739 | 2.200659 | 2.206423 | 1.603364 | 1.501537 | 16 | 8 | 1 | 1.734051 | 22.595648 | 14.789766 | 13.385446 | 11.172125 | 8.791266 | 6.475043 | 22.595648 | 14.789766 | 13.385446 | 11.172125 | 8.791266 | 6.275059 | 0.728892 | 0.448175 | 0.284797 | 0.174564 | 0.108534 | 0.067474 | 3.965184 | 283.4093 | 25.388872 | 11.26121 | 8.241395 | 9.222884 | 0.580167 | 0.340928 | 0.182801 | 0.104193 | 91.25 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 494.05988 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 494.05988 | 48.798317 | 53.953518 | 56.947674 | 19.503931 | 51.036274 | 15.810551 | 0 | 0 | 17.775217 | 230.23439 | 9.751966 | 58.561817 | 27.482035 | 36.484203 | 0 | 25.739992 | 48.511223 | 89.019829 | 138.51161 | 36.094353 | 8.951914 | 7.98017 | 0 | 6.970751 | 822 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C[C@@H](CC)C | BACE_835 | 0 | Test | 6.958607 | 401.44958 | 5.2777 | 3 | 0 | 7 | 29 | 2 | 2 | 3 | 67.919998 | 74.417999 | 106.7969 | 48.375 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 8 | 2 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.5928 | 0 | 6.1178 | 0 | 0 | 27.4725 | 0.203 | 0 | 0 | 2.1786 | 7.8658 | 0 | -0.3482 | 0 | 9.45 | 0 | 0 | 0 | 0 | 0 | 0 | 6.543 | 0 | 2.8596 | 0 | 0 | 0 | 0 | 0 | 16.714199 | 6.0965 | 0 | 0 | 0 | 30.1262 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5309 | 0 | 3.0589 | 0 | 0 | 3.4341 | 0.1015 | 0 | 0 | 1.0893 | 1.9664 | 0 | -0.3482 | 0 | 9.45 | 0 | 0 | 0 | 0 | 0 | 0 | 6.543 | 0 | 2.8596 | 0 | 0 | 0 | 0 | 0 | 16.714199 | 6.0965 | 0 | 0 | 0 | 15.0631 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 152 | 442 | 182 | 410 | 50 | 19.591572 | 1.784615 | 1.965156 | 0.225926 | 2,180 | 5.369458 | 26.975681 | 21 | 2.808811 | 0.214795 | 2,486.0596 | 116.07141 | 144.60054 | 64.5 | 9,008 | 16,052 | 29.093935 | 11 | 8,878 | 27,202 | 150.34483 | 97 | 1,547 | 125 | 40.051033 | 6.27104 | 4.250039 | 618 | 300 | 10.344828 | 1.669441 | 16.731918 | 9.557943 | 7.365385 | 5.363154 | 3.431739 | 2.154081 | 0.576963 | 0.308321 | 0.163675 | 0.087921 | 0.043997 | 0.023162 | 1,749.3334 | 101.33432 | 3.391406 | 180 | 0.924962 | 8 | 4.222222 | 3.361111 | 2.002222 | 1.32 | 1.006576 | 0.659758 | 0.50922 | 0.295324 | 0.119784 | 0.258065 | 0.093827 | 0.067222 | 0.039259 | 0.025882 | 0.023966 | 0.01885 | 0.014977 | 0.009844 | 0.007046 | 0.551893 | 8,695 | 68.26284 | 116.07141 | 87.055061 | 0 | 0 | 16.75 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,753.3334 | 1,755.2777 | 1,751.6245 | 2,205.8154 | 2,326.2947 | 2.19541 | 2.193422 | 2.196866 | 1.805551 | 1.727765 | 14 | 7 | 1 | 1.766313 | 21.181435 | 13.77293 | 12.767447 | 10.596617 | 8.380982 | 6.051438 | 21.181435 | 13.77293 | 12.767447 | 10.596617 | 8.380982 | 5.851454 | 0.730394 | 0.444288 | 0.283721 | 0.173715 | 0.107448 | 0.066494 | 3.76188 | 262.10172 | 23.54348 | 10.002596 | 7.506597 | 8.120549 | 0.58783 | 0.346917 | 0.186378 | 0.106132 | 74.416664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 497.26743 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 497.26743 | 53.436172 | 62.533512 | 56.947674 | 9.751966 | 53.682526 | 5.065188 | 0 | 0 | 0 | 255.85039 | 0 | 40.543346 | 9.706819 | 36.484203 | 0 | 76.540794 | 27.856085 | 165.72192 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 835 |
Fc1ccc(cc1OCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_845 | 0 | Test | 6.920819 | 411.35019 | 3.7608 | 4 | 0 | 7 | 29 | 1 | 1 | 3 | 77.150002 | 88.251999 | 94.683899 | 43.325001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 7 | 1 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4244 | 0 | 1.4749 | 0 | 0 | 18.5804 | -2.3694 | 0 | 0 | 1.4026 | 4.3314 | 0 | -0.869 | 0 | 9.0123 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9636 | 0 | 2.4906 | 0 | 0 | 0 | 0 | 0 | 15.915 | 12.9853 | 0 | 0 | 0 | 62.294701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4244 | 0 | 0.7374 | 0 | 0 | 2.6543 | -2.3694 | 0 | 0 | 0.7013 | 0.8663 | 0 | -0.869 | 0 | 9.0123 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9636 | 0 | 2.4906 | 0 | 0 | 0 | 0 | 0 | 15.915 | 6.4926 | 0 | 0 | 0 | 15.5737 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 152 | 572 | 183 | 474 | 51 | 19.591572 | 1.784615 | 1.965156 | 0.225926 | 2,160 | 5.320197 | 26.925997 | 21 | 2.808811 | 0.212509 | 2,480.0317 | 116.49495 | 144.326 | 68.5 | 8,921 | 18,992 | 28.858501 | 11 | 8,782 | 39,458 | 148.96552 | 96 | 1,536 | 129 | 61.833382 | 6.097068 | 4.337934 | 616 | 299 | 10.310345 | 1.626635 | 15.241396 | 8.469146 | 6.130108 | 4.421005 | 2.949237 | 1.829763 | 0.525565 | 0.273198 | 0.136225 | 0.071307 | 0.037332 | 0.01906 | 1,713.6666 | 99.268242 | 3.219178 | 180 | 0.819595 | 7.5 | 4.666667 | 3.298611 | 2.175556 | 1.514445 | 1.097098 | 0.731824 | 0.39155 | 0.320949 | 0.099072 | 0.241935 | 0.103704 | 0.064679 | 0.042658 | 0.029695 | 0.024934 | 0.019779 | 0.011865 | 0.011887 | 0.005828 | 0.551136 | 8,524 | 68.492577 | 116.49495 | 89.991013 | 0 | 0 | 18.75 | 6 | 48 | 0 | 0 | 102 | 0 | 0 | 0 | 22 | 0 | 0 | 88 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 60 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,662.8334 | 1,666.1564 | 1,659.3246 | 2,428.7363 | 2,632.5327 | 2.301188 | 2.297602 | 2.30455 | 1.669996 | 1.560359 | 14 | 7 | 1 | 1.784586 | 21.181435 | 13.789766 | 12.678339 | 10.672125 | 8.424276 | 6.272998 | 21.181435 | 13.789766 | 12.678339 | 10.672125 | 8.424276 | 6.073013 | 0.730394 | 0.444831 | 0.281741 | 0.172131 | 0.106636 | 0.066736 | 3.751015 | 263.32031 | 23.428288 | 9.925366 | 7.151872 | 8.018426 | 0.585696 | 0.34802 | 0.189114 | 0.110802 | 88.25 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.586207 | -1.647059 | 0.176471 | 441.33136 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 441.33136 | 39.899593 | 53.953518 | 56.947674 | 19.503931 | 51.036274 | 15.810551 | 0 | 0 | 17.775217 | 186.40462 | 9.751966 | 40.543346 | 45.500507 | 36.484203 | 0 | 25.739992 | 39.612499 | 45.19006 | 131.06732 | 43.538635 | 8.951914 | 7.98017 | 0 | 6.970751 | 845 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_896 | 0 | Test | 6.769551 | 331.31671 | 3.1711 | 3 | 0 | 4 | 24 | 1 | 1 | 3 | 67.919998 | 66.417999 | 83.404099 | 39.200001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 9 | 1 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5312 | 0 | 0 | 0 | 0 | 27.602501 | -2.2842 | 0 | 0 | 1.784 | 4.2978 | 0 | -0.5134 | 0 | 8.9848 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0414 | 0 | 2.6276 | 0 | 0 | 0 | 0 | 0 | 15.6387 | 5.8171 | 0 | 0 | 0 | 29.067699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5312 | 0 | 0 | 0 | 0 | 3.0669 | -2.2842 | 0 | 0 | 0.892 | 1.4326 | 0 | -0.5134 | 0 | 8.9848 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0414 | 0 | 2.6276 | 0 | 0 | 0 | 0 | 0 | 15.6387 | 5.8171 | 0 | 0 | 0 | 14.5338 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 128 | 416 | 155 | 379 | 42 | 16.701199 | 1.834395 | 2.00548 | 0.244696 | 1,265 | 4.583334 | 22.807283 | 19 | 2.527293 | 0.221859 | 343.97675 | 89.48658 | 111.19222 | 54.5 | 5,363 | 10,547 | 19.604166 | 9 | 5,327 | 20,149 | 105.41666 | 69 | 874 | 90 | 37.167221 | 5.881364 | 4.243662 | 437 | 208 | 8.666667 | 1.305556 | 12.817706 | 7.192753 | 5.313489 | 3.928873 | 2.641038 | 1.560794 | 0.534071 | 0.276644 | 0.139829 | 0.07413 | 0.038839 | 0.019757 | 975 | 67.78611 | 2.809845 | 180 | 0.829933 | 6 | 3.777778 | 2.923611 | 1.691111 | 1.035278 | 0.605714 | 0.388039 | 0.216435 | 0.195008 | 0.037241 | 0.230769 | 0.099415 | 0.06961 | 0.040265 | 0.025882 | 0.021633 | 0.021558 | 0.013527 | 0.013001 | 0.004138 | 0.535659 | 4,382 | 55.481239 | 89.48658 | 73.100868 | 0 | 0 | 14.25 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 974.25598 | 975.84186 | 972.849 | 1,340.6155 | 1,438.4025 | 2.265255 | 2.262335 | 2.267434 | 1.731349 | 1.633028 | 11 | 6 | 0.833333 | 1.762076 | 17.319626 | 11.447231 | 10.623705 | 8.986353 | 7.292108 | 5.065625 | 17.319626 | 11.447231 | 10.623705 | 8.986353 | 7.292108 | 4.865641 | 0.721651 | 0.440278 | 0.279571 | 0.169554 | 0.107237 | 0.065752 | 3.390556 | 204.0432 | 18.666847 | 7.635102 | 5.7004 | 5.93847 | 0.589462 | 0.35298 | 0.199608 | 0.113544 | 66.416664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24 | 26 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.708333 | -1.647059 | 0.176471 | 365.61334 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 365.61334 | 25.618038 | 71.11351 | 56.947674 | 9.751966 | 51.036274 | 5.065188 | 0 | 0 | 0 | 146.08069 | 0 | 40.543346 | 9.706819 | 36.484203 | 0 | 60.059982 | 22.452505 | 45.19006 | 101.9246 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 896 |
FC(F)(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_915 | 0 | Test | 6.69897 | 443.36719 | 3.1501 | 4 | 0 | 8 | 31 | 1 | 1 | 3 | 77.150002 | 97.834999 | 98.228996 | 45.069 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4487 | 0 | 1.0351 | 0 | 0 | 22.9347 | -2.371 | 0 | 0 | 1.4787 | 4.9909 | 0 | -4.5689 | 0 | 9.078301 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0509 | 0 | 2.5275 | 0 | 0 | 0 | 0 | 0 | 16.075899 | 13.364 | 0 | 0 | 0 | 74.348099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4487 | 0 | 0.5175 | 0 | 0 | 2.8668 | -2.371 | 0 | 0 | 0.7393 | 1.2477 | 0 | -2.2845 | 0 | 9.078301 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0509 | 0 | 2.5275 | 0 | 0 | 0 | 0 | 0 | 16.075899 | 6.682 | 0 | 0 | 0 | 14.8696 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 164 | 630 | 193 | 517 | 51 | 20.572401 | 1.754717 | 1.94182 | 0.220474 | 2,730 | 5.870968 | 28.796389 | 23 | 2.812889 | 0.221223 | 8,597.0146 | 125.88841 | 159.45352 | 74 | 11,229 | 24,551 | 35.311134 | 12 | 11,088 | 52,428 | 176.12903 | 115 | 1,895 | 139 | 67.820717 | 6.148597 | 5.621279 | 719 | 350 | 11.290322 | 1.858481 | 16.196711 | 9.016736 | 6.688934 | 4.643384 | 3.057224 | 1.86087 | 0.522475 | 0.273234 | 0.136509 | 0.074893 | 0.038699 | 0.019796 | 2,243.0667 | 121.80859 | 4.127053 | 180 | 0.819703 | 9.5 | 4.444445 | 3.361111 | 2.002222 | 1.514445 | 1.048209 | 0.651077 | 0.539194 | 0.455941 | 0.316198 | 0.287879 | 0.090703 | 0.065904 | 0.038504 | 0.029124 | 0.022787 | 0.017134 | 0.015406 | 0.013027 | 0.0102 | 0.580467 | 11,947 | 72.902428 | 125.88841 | 94.728905 | 0 | 0 | 20.5 | 6 | 48 | 0 | 0 | 144 | 0 | 0 | 0 | 22 | 0 | 0 | 125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 98 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,139.4644 | 2,143.8157 | 2,134.7651 | 3,168.5212 | 3,439.6875 | 2.16939 | 2.165959 | 2.172618 | 1.539894 | 1.434954 | 15 | 8 | 0.875 | 1.707098 | 22.81119 | 14.52553 | 14.471214 | 10.70314 | 8.61446 | 6.131038 | 22.81119 | 14.52553 | 14.471214 | 10.70314 | 8.61446 | 5.931054 | 0.735845 | 0.440168 | 0.295331 | 0.172631 | 0.109044 | 0.066641 | 3.939541 | 283.08566 | 25.331141 | 10.318616 | 8.868899 | 8.431687 | 0.597755 | 0.324783 | 0.173011 | 0.097908 | 97.833336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.548387 | -1.647059 | 0.176471 | 471.98154 | 21.914885 | 0 | 0 | 0 | 0 | 0 | 0 | 450.06668 | 36.904675 | 62.533512 | 56.947674 | 41.418816 | 105.09169 | 10.130377 | 0 | 0 | 0 | 158.95482 | 9.751966 | 40.543346 | 9.706819 | 90.539619 | 0 | 34.319988 | 39.612499 | 67.104942 | 129.42915 | 31.029167 | 3.271739 | 7.98017 | 0 | 8.692145 | 915 |
FC(F)Oc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_916 | 0 | Test | 6.69897 | 397.32361 | 3.9766 | 4 | 0 | 6 | 28 | 1 | 1 | 3 | 77.150002 | 86.917999 | 89.8731 | 41.490002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 8 | 2 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.3915 | 0 | 0 | 0 | 0 | 21.6467 | -4.792 | 0 | 0 | 1.3423 | 4.1938 | 0 | -0.8849 | 0 | 8.9298 | 0 | 0 | 0 | 0 | 0 | 0 | 5.8821 | 0 | 2.4524 | 0 | 0 | 0 | 0 | 0 | 15.7268 | 11.6714 | 0 | 0 | 0 | 58.909901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.3915 | 0 | 0 | 0 | 0 | 2.7058 | -2.396 | 0 | 0 | 0.6712 | 1.0485 | 0 | -0.8849 | 0 | 8.9298 | 0 | 0 | 0 | 0 | 0 | 0 | 5.8821 | 0 | 2.4524 | 0 | 0 | 0 | 0 | 0 | 15.7268 | 5.8357 | 0 | 0 | 0 | 14.7275 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 148 | 566 | 177 | 469 | 48 | 18.898424 | 1.777778 | 1.963922 | 0.230031 | 1,958 | 5.179894 | 26.116962 | 21 | 2.677867 | 0.214335 | 2,183.9368 | 110.91112 | 137.59987 | 66.5 | 8,119 | 17,709 | 26.908163 | 11 | 8,003 | 37,629 | 139.85715 | 90 | 1,396 | 118 | 57.478722 | 6.025902 | 4.381941 | 570 | 276 | 9.857142 | 1.5 | 14.481883 | 7.979699 | 5.853799 | 4.21429 | 2.859008 | 1.722675 | 0.51721 | 0.26599 | 0.133041 | 0.071429 | 0.03713 | 0.018931 | 1,555.4667 | 93.213593 | 3.180134 | 180 | 0.79797 | 8 | 4 | 3.361111 | 2.002222 | 1.32 | 0.986168 | 0.63198 | 0.484529 | 0.230633 | 0.111519 | 0.266667 | 0.090909 | 0.070023 | 0.040044 | 0.026939 | 0.024654 | 0.019151 | 0.01563 | 0.009225 | 0.008578 | 0.563243 | 7,543 | 65.870995 | 110.91112 | 86.37558 | 0 | 0 | 18.25 | 6 | 48 | 0 | 0 | 102 | 0 | 0 | 0 | 22 | 0 | 0 | 86 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 56 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,497.7678 | 1,500.969 | 1,494.3832 | 2,234.4795 | 2,430.6064 | 2.301612 | 2.29781 | 2.305163 | 1.643029 | 1.531245 | 13 | 7 | 0.857143 | 1.777826 | 20.474327 | 13.234925 | 12.647875 | 9.968729 | 8.311947 | 5.878438 | 20.474327 | 13.234925 | 12.647875 | 9.968729 | 8.311947 | 5.678453 | 0.731226 | 0.441164 | 0.287452 | 0.168962 | 0.107947 | 0.066029 | 3.672951 | 251.09288 | 22.449923 | 9.276087 | 7.205586 | 7.437408 | 0.591562 | 0.33778 | 0.190257 | 0.107902 | 86.916664 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 30 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.607143 | -1.647059 | 0.176471 | 415.05347 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 415.05347 | 25.618038 | 62.533512 | 67.905113 | 19.503931 | 87.073219 | 10.130377 | 0 | 0 | 0 | 142.28929 | 0 | 50.295311 | 9.706819 | 72.521149 | 0 | 34.319988 | 39.612499 | 45.19006 | 96.227631 | 41.986607 | 3.271739 | 7.98017 | 0 | 13.941502 | 916 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C | BACE_949 | 0 | Test | 6.585027 | 355.3381 | 4.2982 | 3 | 1 | 5 | 26 | 1 | 1 | 3 | 67.919998 | 72.584999 | 87.226196 | 41.543999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 8 | 1 | 0 | 1 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4942 | 0 | 0 | 7 | 0 | 23.4547 | -2.3121 | 0 | 3.5906 | 1.6487 | 5.5084 | 0 | -0.6435 | 0 | 8.9925 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0117 | 0 | 2.5792 | 0 | 0 | 0 | 0 | 0 | 15.7302 | 5.8163 | 0 | 0 | 0 | 29.1674 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4942 | 0 | 0 | 7 | 0 | 2.9318 | -2.3121 | 0 | 3.5906 | 0.8243 | 1.3771 | 0 | -0.6435 | 0 | 8.9925 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0117 | 0 | 2.5792 | 0 | 0 | 0 | 0 | 0 | 15.7302 | 5.8163 | 0 | 0 | 0 | 14.5837 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 138 | 448 | 167 | 413 | 46 | 17.799812 | 1.803468 | 1.982995 | 0.237024 | 1,572 | 4.836923 | 24.420916 | 20 | 2.66222 | 0.215385 | 786.32434 | 100.42558 | 124.01122 | 58.5 | 6,579 | 13,051 | 22.597633 | 10 | 6,497 | 25,119 | 120.92308 | 78 | 1,116 | 104 | 40.777203 | 6.029335 | 4.268489 | 499 | 240 | 9.230769 | 1.343195 | 13.817706 | 7.642112 | 5.672606 | 4.184322 | 2.79571 | 1.699009 | 0.53145 | 0.272933 | 0.138356 | 0.073409 | 0.038297 | 0.019529 | 1,225.7333 | 78.899681 | 2.898489 | 180 | 0.818798 | 7 | 4 | 3.111111 | 1.922222 | 1.264445 | 0.865351 | 0.50698 | 0.27388 | 0.210633 | 0.070299 | 0.25 | 0.097561 | 0.067633 | 0.041787 | 0.028099 | 0.024038 | 0.018777 | 0.013042 | 0.01239 | 0.006391 | 0.553327 | 5,686 | 60.874416 | 100.42558 | 78.691978 | 0 | 0 | 15.25 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,210.2202 | 1,211.9496 | 1,208.6925 | 1,611.0288 | 1,717.8926 | 2.298724 | 2.296111 | 2.300657 | 1.807816 | 1.714534 | 12 | 6 | 1 | 1.788006 | 18.896976 | 12.379083 | 11.426574 | 9.741342 | 7.801994 | 5.59632 | 18.896976 | 12.379083 | 11.426574 | 9.741342 | 7.801994 | 5.396336 | 0.726807 | 0.44211 | 0.278697 | 0.170901 | 0.106877 | 0.065809 | 3.516455 | 228.34177 | 20.612364 | 8.491295 | 6.199598 | 6.731756 | 0.58899 | 0.355656 | 0.195868 | 0.111926 | 72.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 28 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.653846 | -1.647059 | 0.176471 | 392.44025 | 14.038015 | 0 | 0 | 0 | 0 | 0 | 0 | 378.40222 | 25.618038 | 62.533512 | 56.947674 | 9.751966 | 52.503624 | 5.065188 | 0 | 14.038015 | 0 | 165.98222 | 0 | 40.543346 | 9.706819 | 36.484203 | 14.038015 | 34.319988 | 39.612499 | 77.321091 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 949 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CC | BACE_1105 | 0 | Test | 6.045757 | 359.3699 | 4.1135 | 3 | 0 | 5 | 26 | 1 | 1 | 3 | 67.919998 | 69.584999 | 93.046303 | 42.869999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 8 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.0422 | 0 | 2.5259 | 0 | 0 | 26.035299 | -2.2557 | 0 | 0 | 1.9823 | 7.2099 | 0 | -0.4275 | 0 | 9.2116 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2965 | 0 | 2.7428 | 0 | 0 | 0 | 0 | 0 | 16.1735 | 5.9493 | 0 | 0 | 0 | 29.5576 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.0211 | 0 | 2.5259 | 0 | 0 | 3.2544 | -2.2557 | 0 | 0 | 0.9912 | 1.8025 | 0 | -0.4275 | 0 | 9.2116 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2965 | 0 | 2.7428 | 0 | 0 | 0 | 0 | 0 | 16.1735 | 5.9493 | 0 | 0 | 0 | 14.7788 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 138 | 428 | 167 | 395 | 46 | 17.799812 | 1.803468 | 1.982995 | 0.237024 | 1,572 | 4.836923 | 24.420916 | 20 | 2.66222 | 0.215385 | 786.32434 | 100.42558 | 124.01122 | 58.5 | 6,579 | 12,417 | 22.597633 | 10 | 6,497 | 22,535 | 120.92308 | 78 | 1,116 | 104 | 38.297726 | 6.080993 | 4.246336 | 499 | 240 | 9.230769 | 1.343195 | 14.447462 | 8.164097 | 6.001394 | 4.490315 | 2.977979 | 1.8459 | 0.555672 | 0.291575 | 0.146375 | 0.078777 | 0.040794 | 0.021217 | 1,225.7333 | 78.899681 | 2.898489 | 180 | 0.874725 | 7 | 4 | 3.111111 | 1.922222 | 1.264445 | 0.865351 | 0.50698 | 0.27388 | 0.210633 | 0.070299 | 0.25 | 0.097561 | 0.067633 | 0.041787 | 0.028099 | 0.024038 | 0.018777 | 0.013042 | 0.01239 | 0.006391 | 0.553327 | 5,686 | 60.874416 | 100.42558 | 78.691978 | 0 | 0 | 15.25 | 6 | 30 | 0 | 0 | 54 | 0 | 0 | 0 | 7 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,226.887 | 1,228.6162 | 1,225.3593 | 1,627.6954 | 1,734.5593 | 2.276758 | 2.27419 | 2.278657 | 1.793537 | 1.701556 | 12 | 6 | 1 | 1.788006 | 18.896976 | 12.379083 | 11.426574 | 9.741342 | 7.801994 | 5.59632 | 18.896976 | 12.379083 | 11.426574 | 9.741342 | 7.801994 | 5.396336 | 0.726807 | 0.44211 | 0.278697 | 0.170901 | 0.106877 | 0.065809 | 3.516455 | 228.34178 | 20.612364 | 8.491295 | 6.199598 | 6.731756 | 0.58899 | 0.355656 | 0.195868 | 0.111926 | 69.583336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 28 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.653846 | -1.647059 | 0.176471 | 418.17468 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 418.17468 | 40.088085 | 62.533512 | 56.947674 | 9.751966 | 53.682526 | 5.065188 | 0 | 0 | 0 | 190.10574 | 0 | 40.543346 | 9.706819 | 36.484203 | 0 | 61.785709 | 29.263084 | 99.977264 | 91.162437 | 31.029167 | 3.271739 | 7.98017 | 0 | 6.970751 | 1,105 |
FCCOc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_1144 | 0 | Test | 5.906579 | 327.35281 | 2.7498 | 3 | 0 | 5 | 24 | 1 | 1 | 3 | 67.919998 | 60.084999 | 87.998497 | 41.125999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6355 | 0 | 2.1885 | 0 | 0 | 29.8899 | 0 | 0 | 0 | 2.0486 | 5.4564 | 0 | -0.3428 | 0 | 9.1307 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2278 | 0 | 2.754 | 0 | 0 | 0 | 0 | 0 | 15.8891 | 7.5427 | 0 | 0 | 0 | 16.054199 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6355 | 0 | 1.0942 | 0 | 0 | 3.3211 | 0 | 0 | 0 | 1.0243 | 1.8188 | 0 | -0.3428 | 0 | 9.1307 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2278 | 0 | 2.754 | 0 | 0 | 0 | 0 | 0 | 15.8891 | 7.5427 | 0 | 0 | 0 | 16.054199 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 126 | 366 | 153 | 349 | 42 | 16.988882 | 1.882353 | 2.029664 | 0.242615 | 1,286 | 4.659421 | 22.921026 | 18 | 2.673533 | 0.226732 | 141.39661 | 88.887085 | 111.53526 | 53 | 5,451 | 9,809 | 20.541666 | 8 | 5,423 | 17,335 | 107.16666 | 70 | 892 | 110 | 30.599964 | 5.946042 | 2.45961 | 473 | 224 | 9.333333 | 1.472222 | 13.276605 | 7.576551 | 5.472429 | 4.049583 | 2.712253 | 1.622816 | 0.553192 | 0.291406 | 0.147903 | 0.076407 | 0.040481 | 0.020542 | 996 | 69.246117 | 2.889401 | 180 | 0.874217 | 5 | 3.777778 | 2.673611 | 1.531111 | 1.0075 | 0.586122 | 0.384566 | 0.142361 | 0.110316 | 0.073668 | 0.192308 | 0.102102 | 0.063657 | 0.037344 | 0.025188 | 0.020211 | 0.021365 | 0.010169 | 0.008486 | 0.007367 | 0.480829 | 4,559 | 55.071983 | 88.887085 | 73.386177 | 0 | 0 | 13.5 | 6 | 30 | 0 | 0 | 30 | 0 | 0 | 0 | 7 | 0 | 0 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,002.9226 | 1,004.0524 | 1,002.308 | 1,328.5114 | 1,409.7274 | 2.214015 | 2.211949 | 2.214836 | 1.739245 | 1.653474 | 12 | 6 | 1 | 1.738247 | 17.15649 | 11.59139 | 10.136384 | 9.147541 | 7.171213 | 5.117604 | 17.15649 | 11.59139 | 10.136384 | 9.147541 | 7.171213 | 4.917619 | 0.714854 | 0.445823 | 0.273956 | 0.172595 | 0.107033 | 0.066454 | 3.437058 | 202.29904 | 18.723951 | 8.093084 | 5.731123 | 6.313939 | 0.576267 | 0.358535 | 0.20051 | 0.117426 | 60.083332 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24 | 26 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.708333 | -1.647059 | 0.176471 | 387.77798 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 387.77798 | 39.899593 | 71.11351 | 45.990231 | 9.751966 | 14.999329 | 5.065188 | 0 | 0 | 0 | 200.95818 | 9.751966 | 30.791382 | 27.72529 | 0.447259 | 0 | 60.059982 | 22.452505 | 45.19006 | 152.59164 | 27.516005 | 3.271739 | 7.98017 | 0 | 0 | 1,144 |
FC(F)(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_1167 | 0 | Test | 5.847712 | 349.30719 | 4.4855 | 3 | 0 | 4 | 25 | 1 | 1 | 3 | 67.919998 | 74.334999 | 84.5093 | 39.109001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 3 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4659 | 0 | 0 | 0 | 0 | 26.1917 | 0 | 0 | 0 | 1.6076 | 3.5486 | 0 | -5.1485 | 0 | 8.9195 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9439 | 0 | 2.5486 | 0 | 0 | 0 | 0 | 0 | 15.5597 | 4.9489 | 0 | 0 | 0 | 40.997101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4659 | 0 | 0 | 0 | 0 | 2.9102 | 0 | 0 | 0 | 0.8038 | 1.1829 | 0 | -2.5742 | 0 | 8.9195 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9439 | 0 | 2.5486 | 0 | 0 | 0 | 0 | 0 | 15.5597 | 4.9489 | 0 | 0 | 0 | 13.6657 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 136 | 472 | 163 | 427 | 43 | 16.988882 | 1.785714 | 1.973 | 0.242615 | 1,426 | 4.753334 | 23.651808 | 21 | 2.538689 | 0.221184 | 1,028.8673 | 94.950905 | 117.8372 | 58 | 6,017 | 12,447 | 20.976 | 10 | 5,970 | 24,758 | 114.08 | 76 | 952 | 85 | 44.741604 | 5.872393 | 6.037093 | 458 | 219 | 8.76 | 1.328 | 13.11832 | 7.291686 | 5.482788 | 3.937282 | 2.661273 | 1.573291 | 0.524733 | 0.270062 | 0.133727 | 0.072913 | 0.038018 | 0.019423 | 1,104.8667 | 73.85759 | 3.06567 | 180 | 0.810187 | 7.5 | 4 | 3.173611 | 1.851111 | 1.063056 | 0.645714 | 0.481789 | 0.326775 | 0.299699 | 0.062034 | 0.277778 | 0.097561 | 0.073805 | 0.042071 | 0.025311 | 0.022266 | 0.025357 | 0.017199 | 0.014985 | 0.004772 | 0.596332 | 5,116 | 58.346897 | 94.950905 | 75.307755 | 0 | 0 | 15.5 | 6 | 30 | 0 | 0 | 81 | 0 | 0 | 0 | 7 | 0 | 0 | 33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,093.5714 | 1,095.7562 | 1,091.302 | 1,560.6046 | 1,688.4292 | 2.261699 | 2.258165 | 2.264912 | 1.67146 | 1.565275 | 11 | 6 | 0.833333 | 1.750413 | 18.242277 | 11.737836 | 11.75894 | 9.082663 | 7.459889 | 5.188362 | 18.242277 | 11.737836 | 11.75894 | 9.082663 | 7.459889 | 4.988377 | 0.729691 | 0.434735 | 0.286803 | 0.168197 | 0.10657 | 0.065637 | 3.434332 | 216.38924 | 19.581408 | 7.446473 | 6.187157 | 5.832497 | 0.602455 | 0.341442 | 0.190791 | 0.108438 | 74.333336 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25 | 27 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.68 | -1.647059 | 0.176471 | 369.81293 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 369.81293 | 25.618038 | 71.11351 | 45.990231 | 9.751966 | 14.999329 | 59.120605 | 0 | 0 | 0 | 143.21925 | 0 | 40.543346 | 9.706819 | 0.447259 | 54.055416 | 60.059982 | 22.452505 | 45.19006 | 101.9246 | 20.071724 | 3.271739 | 7.98017 | 0 | 4.109308 | 1,167 |
Clc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_1221 | 0 | Test | 5.647818 | 299.75491 | 3.03 | 2 | 0 | 2 | 21 | 0 | 1 | 3 | 58.689999 | 49.695999 | 81.739899 | 38.880001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5996 | 0 | 0 | 0 | 0 | 28.9683 | 0 | 0 | 0 | 1.9984 | 5.1043 | 0 | -0.3373 | 0 | 8.9836 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0893 | 0 | 2.7098 | 0 | 0 | 0 | 0 | 0 | 15.5092 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2133 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5996 | 0 | 0 | 0 | 0 | 3.2187 | 0 | 0 | 0 | 0.9992 | 1.7014 | 0 | -0.3373 | 0 | 8.9836 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0893 | 0 | 2.7098 | 0 | 0 | 0 | 0 | 0 | 15.5092 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2133 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 114 | 273.60495 | 140 | 298.11111 | 38 | 14.90944 | 1.866667 | 2.033937 | 0.258982 | 814 | 3.87619 | 19.913776 | 18 | 2.160376 | 0.21001 | 100.11993 | 75.42659 | 90.910362 | 44.833332 | 3,532 | 5,642.7778 | 13.21542 | 8 | 3,514 | 8,688.667 | 77.523811 | 49 | 599 | 65 | 22.032326 | 5.821857 | 2.384244 | 311 | 147 | 7 | 0.857143 | 11.454143 | 6.505473 | 4.917501 | 3.693609 | 2.454554 | 1.456681 | 0.545435 | 0.282847 | 0.144632 | 0.07538 | 0.03959 | 0.019955 | 617.40002 | 48.785149 | 1.997509 | 180 | 0.84854 | 5 | 3.777778 | 2.673611 | 1.491111 | 0.917222 | 0.525714 | 0.325539 | 0.037037 | 0.015625 | 0 | 0.217391 | 0.111111 | 0.070358 | 0.04142 | 0.026206 | 0.021029 | 0.025041 | 0.007407 | 0.015625 | 0 | 0.535589 | 2,352 | 48.415874 | 75.42659 | 65.36467 | 0 | 0 | 10.666667 | 6 | 9 | 0 | 0 | 0 | 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 629.70166 | 638.84094 | 629.4823 | 738.97339 | 761.69196 | 2.379381 | 2.355038 | 2.379911 | 2.060729 | 2.003961 | 9 | 5 | 0.8 | 1.869422 | 15.53517 | 10.34206 | 9.64155 | 8.639393 | 6.654037 | 4.777174 | 15.03517 | 10.053385 | 9.233302 | 8.350718 | 6.48737 | 4.376005 | 0.71596 | 0.437104 | 0.271568 | 0.170423 | 0.104635 | 0.064353 | 3.111472 | 173.59111 | 16.318464 | 6.522188 | 4.711534 | 5.068195 | 0.593512 | 0.370544 | 0.205574 | 0.121814 | 49.694443 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | 23 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.809524 | -1.647059 | 0.176471 | 325.65509 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 325.65509 | 25.618038 | 71.11351 | 45.990231 | 0 | 14.999329 | 1.91697 | 0 | 0 | 0 | 166.01701 | 0 | 30.791382 | 9.706819 | 0.447259 | 0 | 86.967056 | 22.452505 | 47.107029 | 96.859406 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 1,221 |
Clc1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_1232 | 0 | Test | 5.60206 | 299.75491 | 3.03 | 2 | 0 | 2 | 21 | 0 | 1 | 3 | 58.689999 | 49.695999 | 81.739899 | 38.880001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5877 | 0 | 0 | 0 | 0 | 28.9681 | 0 | 0 | 0 | 1.955 | 4.9679 | 0 | -0.3801 | 0 | 8.9718 | 0 | 0 | 0 | 0 | 0 | 0 | 6.063 | 0 | 2.6926 | 0 | 0 | 0 | 0 | 0 | 15.492 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.4056 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5877 | 0 | 0 | 0 | 0 | 3.2187 | 0 | 0 | 0 | 0.9775 | 1.656 | 0 | -0.3801 | 0 | 8.9718 | 0 | 0 | 0 | 0 | 0 | 0 | 6.063 | 0 | 2.6926 | 0 | 0 | 0 | 0 | 0 | 15.492 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.4056 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 114 | 273.60495 | 140 | 298.11111 | 38 | 14.90944 | 1.866667 | 2.033937 | 0.258982 | 800 | 3.809524 | 19.820362 | 18 | 2.110596 | 0.204983 | 95.545799 | 75.780952 | 90.577652 | 44.833332 | 3,472 | 5,565.8887 | 12.675737 | 8 | 3,450 | 8,596.2227 | 76.190475 | 48 | 592 | 54 | 22.340986 | 5.838131 | 2.411713 | 278 | 132 | 6.285714 | 0.897959 | 11.454143 | 6.505473 | 4.920955 | 3.674005 | 2.476992 | 1.460271 | 0.545435 | 0.282847 | 0.144734 | 0.07498 | 0.039317 | 0.019733 | 615.06665 | 48.600773 | 1.970612 | 180 | 0.84854 | 5 | 3.555556 | 2.798611 | 1.508889 | 0.917222 | 0.573197 | 0.182292 | 0.020408 | 0 | 0 | 0.217391 | 0.104575 | 0.073648 | 0.040781 | 0.02479 | 0.02123 | 0.015191 | 0.010204 | 0 | 0 | 0.507809 | 2,253 | 48.603176 | 75.780952 | 65.36467 | 0 | 0 | 10.666667 | 6 | 9 | 0 | 0 | 0 | 18 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 620.36835 | 629.50763 | 620.14893 | 729.64008 | 752.35858 | 2.413352 | 2.387378 | 2.413933 | 2.085665 | 2.027886 | 8 | 4 | 1 | 1.899913 | 15.53517 | 10.34206 | 9.653456 | 8.533446 | 6.856416 | 4.834607 | 15.03517 | 10.053385 | 9.245207 | 8.271258 | 6.612095 | 4.407064 | 0.71596 | 0.437104 | 0.271918 | 0.168801 | 0.104954 | 0.06387 | 3.094571 | 174.46655 | 16.318464 | 6.522188 | 4.711534 | 5.068195 | 0.591924 | 0.370123 | 0.210735 | 0.124241 | 49.694443 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21 | 23 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.809524 | -1.647059 | 0.176471 | 325.65509 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 325.65509 | 25.618038 | 71.11351 | 45.990231 | 0 | 14.999329 | 1.91697 | 0 | 0 | 0 | 166.01701 | 0 | 30.791382 | 9.706819 | 0.447259 | 0 | 86.967056 | 22.452505 | 47.107029 | 96.859406 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 1,232 |
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_1253 | 0 | Test | 5.508638 | 295.33578 | 2.3492 | 3 | 0 | 3 | 22 | 0 | 1 | 3 | 67.919998 | 51.084999 | 83.3983 | 39.382 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2012 | 0 | 0 | 0 | 0 | 30.294901 | 0 | 0 | 0 | 2.1229 | 5.7188 | 0 | -0.2771 | 0 | 9.1104 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2285 | 0 | 2.7793 | 0 | 0 | 0 | 0 | 0 | 15.7905 | 7.4281 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6006 | 0 | 0 | 0 | 0 | 3.3661 | 0 | 0 | 0 | 1.0614 | 1.9063 | 0 | -0.2771 | 0 | 9.1104 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2285 | 0 | 2.7793 | 0 | 0 | 0 | 0 | 0 | 15.7905 | 7.4281 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 118 | 310 | 145 | 325 | 40 | 15.602587 | 1.87234 | 2.032382 | 0.253164 | 949 | 4.108225 | 20.889856 | 18 | 2.39198 | 0.214209 | 112.07587 | 80.057938 | 97.550919 | 47.5 | 4,079 | 6,879 | 15.049587 | 8 | 4,053 | 11,267 | 86.272728 | 55 | 688 | 80 | 21.98049 | 5.893134 | 2.382575 | 361 | 171 | 7.772728 | 1.086777 | 12.484426 | 6.928864 | 5.139109 | 3.939405 | 2.595684 | 1.53016 | 0.567474 | 0.288703 | 0.146832 | 0.077243 | 0.040558 | 0.020402 | 721.26666 | 54.511257 | 2.224437 | 180 | 0.866108 | 5 | 3.777778 | 2.673611 | 1.531111 | 0.979722 | 0.525714 | 0.356789 | 0.11767 | 0.025625 | 0.012346 | 0.208333 | 0.107937 | 0.06684 | 0.040292 | 0.027215 | 0.02022 | 0.022299 | 0.011767 | 0.005125 | 0.012346 | 0.510028 | 2,923 | 50.749928 | 80.057938 | 66.532623 | 0 | 0 | 11.75 | 6 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 739.625 | 740.13214 | 739.73627 | 915.27319 | 957.30774 | 2.327076 | 2.325591 | 2.326769 | 1.938682 | 1.865004 | 10 | 5 | 1 | 1.833588 | 15.742276 | 10.59139 | 9.402404 | 8.758966 | 6.797988 | 4.69384 | 15.742276 | 10.59139 | 9.402404 | 8.758966 | 6.797988 | 4.493856 | 0.715558 | 0.441308 | 0.26864 | 0.171744 | 0.106219 | 0.064198 | 3.210124 | 183.62608 | 16.84375 | 6.857143 | 4.75 | 5.25 | 0.586231 | 0.374895 | 0.20599 | 0.117517 | 51.083332 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22 | 24 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.772727 | -1.647059 | 0.176471 | 357.21417 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 357.21417 | 38.311676 | 71.11351 | 45.990231 | 9.751966 | 14.999329 | 5.065188 | 0 | 0 | 0 | 171.98227 | 9.751966 | 30.791382 | 9.706819 | 0.447259 | 0 | 60.059982 | 22.452505 | 57.883694 | 134.79692 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 1,253 |
O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)N | BACE_1264 | 0 | Test | 5.468521 | 265.30981 | 2.3656 | 2 | 0 | 2 | 20 | 0 | 0 | 3 | 58.689999 | 45.917999 | 76.935097 | 36.91 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 2 | 2 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6452 | 0 | 0 | 0 | 0 | 33.763 | 0 | 0 | 0 | 2.1305 | 3.9211 | 0 | -0.2364 | 0 | 9.0292 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1639 | 0 | 2.7672 | 0 | 0 | 0 | 0 | 0 | 15.5666 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6452 | 0 | 0 | 0 | 0 | 3.3763 | 0 | 0 | 0 | 1.0653 | 1.9606 | 0 | -0.2364 | 0 | 9.0292 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1639 | 0 | 2.7672 | 0 | 0 | 0 | 0 | 0 | 15.5666 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 108 | 266 | 133 | 289 | 36 | 14.503975 | 1.92 | 2.065141 | 0.262577 | 700 | 3.684211 | 18.990967 | 17 | 2.063865 | 0.208277 | 43.462627 | 70.484528 | 84.56469 | 42.5 | 3,071 | 5,049 | 11.7 | 7 | 3,067 | 8,045 | 70 | 44 | 520 | 50 | 18.274555 | 5.769915 | 2.318102 | 263 | 124 | 6.2 | 0.84 | 11.153528 | 6.405808 | 4.776633 | 3.623176 | 2.442818 | 1.419212 | 0.557676 | 0.291173 | 0.14927 | 0.077089 | 0.040714 | 0.020568 | 534.53333 | 44.251541 | 1.838571 | 180 | 0.873519 | 4 | 3.333333 | 2.611111 | 1.317778 | 0.750556 | 0.354376 | 0.159722 | 0 | 0 | 0 | 0.181818 | 0.104167 | 0.072531 | 0.037651 | 0.022075 | 0.016108 | 0.019965 | 0 | 0 | 0 | 0.454315 | 1,916 | 45.794445 | 70.484528 | 59.82616 | 0 | 0 | 10.25 | 6 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 551.41071 | 551.78302 | 551.47089 | 643.15454 | 667.64789 | 2.369514 | 2.367967 | 2.369267 | 2.055896 | 1.988132 | 8 | 4 | 1 | 1.889824 | 14.164926 | 9.659537 | 8.61144 | 7.940034 | 6.329879 | 4.288574 | 14.164926 | 9.659537 | 8.61144 | 7.940034 | 6.329879 | 4.08859 | 0.708246 | 0.43907 | 0.269107 | 0.168937 | 0.105498 | 0.063884 | 3.045554 | 162.41975 | 14.917356 | 6.011719 | 4.25 | 4.483947 | 0.584854 | 0.372725 | 0.216294 | 0.125547 | 45.916668 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | 22 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.85 | -1.647059 | 0.176471 | 316.17319 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 316.17319 | 25.618038 | 79.693512 | 45.990231 | 0 | 14.999329 | 0 | 0 | 0 | 0 | 149.8721 | 0 | 30.791382 | 9.706819 | 0.447259 | 0 | 85.799973 | 5.29251 | 45.19006 | 107.62157 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 1,264 |
O(C)c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1 | BACE_1266 | 0 | Test | 5.459671 | 295.33578 | 2.3492 | 3 | 0 | 3 | 22 | 0 | 1 | 3 | 67.919998 | 51.084999 | 83.3983 | 39.382 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2113 | 0 | 0 | 0 | 0 | 30.305 | 0 | 0 | 0 | 2.1123 | 5.6483 | 0 | -0.2999 | 0 | 9.126 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2411 | 0 | 2.7791 | 0 | 0 | 0 | 0 | 0 | 15.8418 | 7.5677 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6056 | 0 | 0 | 0 | 0 | 3.3672 | 0 | 0 | 0 | 1.0562 | 1.8828 | 0 | -0.2999 | 0 | 9.126 | 0 | 0 | 0 | 0 | 0 | 0 | 6.2411 | 0 | 2.7791 | 0 | 0 | 0 | 0 | 0 | 15.8418 | 7.5677 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 118 | 310 | 145 | 325 | 40 | 15.602587 | 1.87234 | 2.032382 | 0.253164 | 921 | 3.987013 | 20.72279 | 18 | 2.151664 | 0.205366 | 107.07941 | 80.673019 | 96.946068 | 47.5 | 3,959 | 6,663 | 13.975206 | 8 | 3,925 | 10,851 | 83.727272 | 53 | 676 | 68 | 22.269663 | 5.928728 | 2.408102 | 326 | 155 | 7.045455 | 0.876033 | 12.484426 | 6.928864 | 5.142563 | 3.919125 | 2.611582 | 1.569115 | 0.567474 | 0.288703 | 0.14693 | 0.076846 | 0.040178 | 0.020378 | 716.59998 | 54.158566 | 2.169006 | 180 | 0.866108 | 5 | 3.555556 | 2.798611 | 1.548889 | 0.979722 | 0.614014 | 0.285608 | 0.032754 | 0.015625 | 0 | 0.208333 | 0.101587 | 0.069965 | 0.039715 | 0.025121 | 0.020467 | 0.0168 | 0.005459 | 0.015625 | 0 | 0.503074 | 2,711 | 51.057938 | 80.673019 | 66.532623 | 0 | 0 | 11.75 | 6 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 720.95831 | 721.46545 | 721.06964 | 896.60657 | 938.64105 | 2.383178 | 2.381615 | 2.382853 | 1.975063 | 1.898393 | 9 | 5 | 0.8 | 1.885867 | 15.742276 | 10.59139 | 9.41431 | 8.695022 | 6.839766 | 4.819269 | 15.742276 | 10.59139 | 9.41431 | 8.695022 | 6.839766 | 4.619285 | 0.715558 | 0.441308 | 0.26898 | 0.170491 | 0.105227 | 0.064157 | 3.181023 | 185.13519 | 16.84375 | 6.857143 | 4.75 | 5.25 | 0.584716 | 0.374092 | 0.210357 | 0.122561 | 51.083332 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22 | 24 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.772727 | -1.647059 | 0.176471 | 357.21417 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 357.21417 | 38.311676 | 71.11351 | 45.990231 | 9.751966 | 14.999329 | 5.065188 | 0 | 0 | 0 | 171.98227 | 9.751966 | 30.791382 | 9.706819 | 0.447259 | 0 | 60.059982 | 22.452505 | 57.883694 | 134.79692 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 1,266 |
S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_4 | 1 | Train | 8.69897 | 591.67828 | 3.168 | 4 | 3 | 12 | 40 | 4 | 5 | 3 | 123.84 | 112.751 | 144.27119 | 63.681999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.970301 | 0 | 10.8905 | 0 | 0 | 22.990801 | 2.3202 | 0 | 0 | 0 | 9.8708 | 0 | -2.2936 | 0 | 9.3246 | 4.9361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7407 | 35.725498 | 15.8011 | 0 | 0 | 0 | 69.776001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5478 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7426 | 0 | 1.8151 | 0 | 0 | 3.8318 | 0.58 | 0 | 0 | 0 | 1.6451 | 0 | -1.1468 | 0 | 9.3246 | 4.9361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7407 | 17.8627 | 7.9005 | 0 | 0 | 0 | 17.444 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5478 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 210 | 629.02368 | 241 | 468.46155 | 64 | 25.542213 | 1.696113 | 1.893743 | 0.197866 | 5,853 | 7.503846 | 35.916187 | 28 | 3.249582 | 0.219697 | 1,237,609.5 | 175.90556 | 226.35368 | 90.666664 | 23,905 | 41,588.848 | 50.814999 | 16 | 23,844 | 70,518.461 | 292.64999 | 207 | 3,426 | 210 | 89.67289 | 6.646171 | 6.040012 | 1,205 | 588 | 14.7 | 2.35 | 23.470015 | 13.867528 | 12.171132 | 7.711663 | 5.55172 | 3.55673 | 0.58675 | 0.330179 | 0.193193 | 0.105639 | 0.061686 | 0.035567 | 5,017.1665 | 212.62048 | 6.291355 | 216 | 0.990538 | 13.5 | 5.555556 | 3.9375 | 3.16 | 2 | 1.365714 | 1.060764 | 0.842782 | 0.6125 | 0.45026 | 0.321429 | 0.088183 | 0.061523 | 0.051803 | 0.03125 | 0.020693 | 0.016574 | 0.014531 | 0.011343 | 0.009005 | 0.617329 | 32,292 | 95.27433 | 175.90556 | 126.77122 | 0 | 0 | 24.777779 | 9 | 65 | 11 | 0 | 62 | 0 | 0 | 0 | 70 | 23 | 0 | 151 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,843.5342 | 4,949.4893 | 4,838.9502 | 6,633.6318 | 6,986.8267 | 1.955237 | 1.909397 | 1.956579 | 1.462149 | 1.398628 | 19 | 10 | 0.9 | 1.622199 | 30.130104 | 19.350721 | 20.521391 | 14.221297 | 11.338008 | 8.61106 | 29.880104 | 18.497169 | 19.235161 | 13.406523 | 10.307978 | 7.685516 | 0.747003 | 0.440409 | 0.30532 | 0.183651 | 0.114533 | 0.076855 | 4.611596 | 388.44757 | 34.751499 | 14.364024 | 13.211417 | 12.479283 | 0.60506 | 0.32397 | 0.155321 | 0.093154 | 112.30556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 42 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.45 | -1.666667 | 0.166667 | 720.43549 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 718.6546 | 74.147835 | 71.510376 | 96.723503 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 373.10269 | 38.175629 | 12.853045 | 51.570648 | 54.055416 | 0 | 56.657166 | 37.954151 | 194.35304 | 202.76335 | 36.498634 | 0.980913 | 8.188327 | 0 | 26.385181 | 4 |
S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_76 | 1 | Train | 7.309804 | 547.62567 | 2.6832 | 3 | 4 | 9 | 37 | 4 | 5 | 3 | 125.61 | 108.251 | 133.58701 | 59.375 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 5 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.9315 | 0 | 8.9487 | 0 | 0 | 23.0348 | 1.9049 | 0 | 0 | 0 | 10.5298 | 0 | -2.474 | 0 | 9.2702 | 4.9101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.452101 | 35.389 | 0 | 0 | 0 | 0 | 66.452301 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5396 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9772 | 0 | 1.7897 | 0 | 0 | 3.8391 | 0.4762 | 0 | 0 | 0 | 1.755 | 0 | -1.237 | 0 | 9.2702 | 4.9101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.726 | 17.6945 | 0 | 0 | 0 | 0 | 16.6131 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5396 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 198 | 577.02368 | 228 | 423.46155 | 60 | 23.462772 | 1.675472 | 1.885379 | 0.206448 | 4,718 | 7.084084 | 33.692253 | 28 | 3.105441 | 0.224453 | 989,975.94 | 158.14983 | 204.30313 | 83.666664 | 19,367 | 34,585.77 | 43.813004 | 16 | 19,349 | 59,987.848 | 255.02702 | 180 | 2,776 | 163 | 85.657036 | 6.423774 | 6.146331 | 1,015 | 494 | 13.351352 | 2.287801 | 21.393625 | 12.754996 | 11.786082 | 7.518734 | 5.464746 | 3.510574 | 0.578206 | 0.327051 | 0.196435 | 0.108967 | 0.06584 | 0.038158 | 3,993.6667 | 182.61346 | 5.934377 | 216 | 0.981154 | 13.5 | 5.555556 | 3.5625 | 2.92 | 1.777778 | 1.263673 | 0.954861 | 0.785336 | 0.576875 | 0.392409 | 0.346154 | 0.092593 | 0.059375 | 0.054074 | 0.031746 | 0.02217 | 0.017051 | 0.015399 | 0.012018 | 0.008918 | 0.650579 | 24,705 | 87.703651 | 158.14983 | 116.30405 | 0 | 0 | 22.777779 | 9 | 52 | 11 | 0 | 62 | 0 | 0 | 0 | 41 | 15 | 0 | 134 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,994.8511 | 4,088.6162 | 3,990.1284 | 4,826.1094 | 4,988.8179 | 1.8914 | 1.84165 | 1.892998 | 1.591661 | 1.55196 | 17 | 9 | 0.888889 | 1.603837 | 28.008783 | 17.812717 | 19.583286 | 13.637847 | 10.425294 | 7.914819 | 27.758783 | 16.959164 | 18.297056 | 12.823072 | 9.395264 | 6.989276 | 0.750237 | 0.43485 | 0.304951 | 0.185842 | 0.113196 | 0.07597 | 4.384002 | 350.88205 | 31.787863 | 12.417627 | 11.72336 | 10.668373 | 0.618436 | 0.330675 | 0.148036 | 0.087569 | 107.80556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37 | 39 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.486486 | -1.666667 | 0.166667 | 648.48401 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 646.70313 | 54.331882 | 88.148872 | 94.907593 | 0 | 64.640434 | 10.364537 | 0 | 0 | 17.775217 | 318.31549 | 35.057926 | 12.853045 | 51.570648 | 54.055416 | 0 | 65.23716 | 21.714685 | 180.72266 | 147.03113 | 36.498634 | 0.980913 | 16.376654 | 0 | 26.385181 | 76 |
Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O | BACE_146 | 0 | Train | 5.863279 | 522.39899 | 1.6655 | 2 | 3 | 6 | 31 | 3 | 4 | 3 | 105.38 | 88.917999 | 115.9589 | 52.279999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 4 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.9238 | 0 | 7.6744 | 0 | 0 | 19.2309 | 3.2007 | 0 | 0 | 0 | 8.1845 | 0 | -2.0401 | 0 | 8.6668 | 4.537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.8368 | 33.900299 | 0 | 0 | 0 | 0 | 52.205002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5291 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.9238 | 0 | 1.9186 | 0 | 0 | 3.2052 | 1.0669 | 0 | 0 | 0 | 1.3641 | 0 | -2.0401 | 0 | 8.6668 | 4.537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.8368 | 16.9501 | 0 | 0 | 0 | 0 | 17.401699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5291 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 166 | 472.09088 | 192 | 347.49857 | 50 | 20.284718 | 1.722222 | 1.923883 | 0.222032 | 2,882 | 6.197849 | 29.080379 | 24 | 2.927457 | 0.234488 | 18,626.842 | 123.32241 | 161.40506 | 68.916664 | 12,023 | 21,129.561 | 30.634756 | 13 | 12,107 | 37,236.199 | 185.93549 | 132 | 1,672 | 118 | 70.227249 | 5.956685 | 5.174104 | 755 | 363 | 11.709678 | 1.995838 | 17.161955 | 10.446321 | 8.985622 | 6.232341 | 4.67805 | 2.881325 | 0.553611 | 0.316555 | 0.179712 | 0.105633 | 0.064083 | 0.037912 | 2,380.6667 | 129.2809 | 5.179062 | 216 | 0.949666 | 10.5 | 4.444445 | 3.1875 | 2.4 | 1.215278 | 0.875918 | 0.777778 | 0.600151 | 0.3525 | 0.169268 | 0.318182 | 0.088889 | 0.06375 | 0.054545 | 0.029641 | 0.021364 | 0.018088 | 0.014638 | 0.011016 | 0.00651 | 0.620112 | 13,330 | 71.731262 | 123.32241 | 107.71724 | 0 | 0 | 18.152779 | 9 | 37 | 11 | 0 | 53 | 0 | 11 | 0 | 12 | 6 | 0 | 81 | 0 | 23 | 0 | 0 | 0 | 25 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 0 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,369.3779 | 2,453.0093 | 2,365.8152 | 2,951.9265 | 3,055.8093 | 1.888994 | 1.824167 | 1.890973 | 1.543751 | 1.501174 | 15 | 8 | 0.875 | 1.569284 | 24.224327 | 15.784896 | 17.039297 | 12.487666 | 10.162463 | 7.074574 | 22.974327 | 14.353992 | 15.011485 | 10.911406 | 8.470567 | 5.878012 | 0.741107 | 0.434969 | 0.30023 | 0.184939 | 0.116035 | 0.077342 | 3.996275 | 275.29041 | 26.703247 | 10.792636 | 10.087498 | 9.296723 | 0.612558 | 0.334767 | 0.15974 | 0.089745 | 88.472221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.580645 | -1.666667 | 0.166667 | 513.90088 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 512.11993 | 28.575199 | 79.058777 | 86.719269 | -1.558562 | 7.938765 | 10.747543 | 36.036945 | 0 | 17.775217 | 248.60773 | 18.41943 | 12.853045 | 87.60759 | 0 | 0 | 25.739992 | 63.181175 | 102.23377 | 136.07368 | 36.498634 | 0 | 8.188327 | -1.558562 | 24.663788 | 146 |
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_290 | 1 | Test | 8.69897 | 601.59711 | 3.9575 | 3 | 3 | 10 | 40 | 0 | 4 | 3 | 114.61 | 129.50101 | 133.92979 | 59.102001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.7221 | 0 | 7.296 | 0 | 0 | 21.4181 | -0.8036 | 0 | 0 | 0 | 7.0132 | 0 | -9.1451 | 0 | 8.6306 | 4.7458 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.356001 | 34.999199 | 5.9897 | 0 | 0 | 0 | 109.027 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7292 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9074 | 0 | 1.824 | 0 | 0 | 3.5697 | -0.2009 | 0 | 0 | 0 | 1.1689 | 0 | -3.0484 | 0 | 8.6306 | 4.7458 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.356001 | 17.499599 | 5.9897 | 0 | 0 | 0 | 15.5753 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7292 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 216 | 747.02368 | 249 | 532.46155 | 66 | 24.849066 | 1.643836 | 1.86121 | 0.200606 | 5,744 | 7.364102 | 35.773552 | 31 | 3.050228 | 0.215507 | 15,159,734 | 178.38188 | 225.66208 | 94.166664 | 23,459 | 45,859.383 | 48.16 | 18 | 23,372 | 85,275.078 | 287.20001 | 204 | 3,328 | 190 | 109.98982 | 6.440713 | 7.106401 | 1,114 | 545 | 13.625 | 2.3625 | 22.281446 | 13.030444 | 11.944676 | 7.443407 | 5.424415 | 3.373958 | 0.557036 | 0.310249 | 0.18098 | 0.099245 | 0.057099 | 0.034428 | 4,908.1665 | 208.00122 | 6.243426 | 216 | 0.930746 | 15.5 | 6 | 4.8125 | 3.16 | 2.055556 | 1.571429 | 1.069444 | 0.85941 | 0.656875 | 0.574329 | 0.369048 | 0.090909 | 0.072917 | 0.047879 | 0.033154 | 0.02381 | 0.016453 | 0.015915 | 0.012164 | 0.010836 | 0.682248 | 31,128 | 96.897285 | 178.38188 | 126.06114 | 0 | 0 | 26.527779 | 9 | 48 | 11 | 0 | 113 | 0 | 0 | 0 | 35 | 13 | 0 | 237 | 0 | 0 | 0 | 0 | 0 | 67 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 90 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,742.2842 | 4,850.2783 | 4,733.5342 | 6,514.8008 | 6,907.1475 | 1.990757 | 1.942862 | 1.993419 | 1.487781 | 1.416873 | 17 | 9 | 0.888889 | 1.649482 | 30.508783 | 19.024042 | 21.600851 | 14.132368 | 11.92651 | 8.213506 | 30.258783 | 18.170488 | 20.314619 | 13.317594 | 10.896481 | 7.287962 | 0.75647 | 0.432631 | 0.307797 | 0.177568 | 0.1147 | 0.074367 | 4.511376 | 395.35767 | 34.577026 | 12.983131 | 12.318832 | 11.222952 | 0.623185 | 0.326329 | 0.158707 | 0.084299 | 129.05556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 42 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.45 | -1.666667 | 0.166667 | 665.5257 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 663.74481 | 50.167561 | 71.510376 | 86.719269 | 9.751966 | 116.0496 | 15.429726 | 0 | 0 | 17.775217 | 298.12201 | 28.171394 | 12.853045 | 51.570648 | 108.11083 | 0 | 56.657166 | 27.648426 | 154.64345 | 152.09631 | 36.498634 | 0 | 8.188327 | 0.980913 | 28.106575 | 290 |
S1(=O)(=O)CC(Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_291 | 1 | Test | 8.69897 | 577.65167 | 2.8192 | 4 | 3 | 11 | 39 | 1 | 5 | 3 | 123.84 | 111.251 | 139.52319 | 61.847 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.2075 | 0 | 8.9325 | 0 | 0 | 22.8517 | 2.2157 | 0 | 0 | 0 | 9.6915 | 0 | -2.3399 | 0 | 9.2214 | 4.9167 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6572 | 35.553299 | 15.0633 | 0 | 0 | 0 | 68.547203 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5535 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5519 | 0 | 1.7865 | 0 | 0 | 3.8086 | 0.5539 | 0 | 0 | 0 | 1.6152 | 0 | -1.17 | 0 | 9.2214 | 4.9167 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6572 | 17.7766 | 7.5317 | 0 | 0 | 0 | 17.136801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5535 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 206 | 625.02368 | 237 | 460.46155 | 63 | 24.849066 | 1.689531 | 1.891094 | 0.200606 | 5,436 | 7.336032 | 35.149521 | 28 | 3.220548 | 0.220271 | 1,104,000 | 170.27226 | 218.8203 | 88.666664 | 22,234 | 39,419 | 47.956608 | 16 | 22,183 | 67,924.922 | 278.76923 | 197 | 3,189 | 181 | 87.767387 | 6.579998 | 6.039178 | 1,123 | 548 | 14.051282 | 2.311637 | 22.762909 | 13.279994 | 11.967008 | 7.556354 | 5.478205 | 3.487332 | 0.583664 | 0.323902 | 0.193016 | 0.104949 | 0.061553 | 0.035585 | 4,637.3335 | 201.4388 | 6.158026 | 216 | 0.971707 | 13.5 | 5.555556 | 3.9375 | 3.16 | 1.833333 | 1.365714 | 1.029514 | 0.805745 | 0.596875 | 0.45026 | 0.329268 | 0.089606 | 0.0625 | 0.052667 | 0.02957 | 0.022028 | 0.016605 | 0.01465 | 0.011703 | 0.009189 | 0.628597 | 29,359 | 92.925072 | 170.27226 | 123.97832 | 0 | 0 | 24.277779 | 9 | 65 | 11 | 0 | 62 | 0 | 0 | 0 | 70 | 23 | 0 | 151 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,494.7231 | 4,597.1455 | 4,490.1704 | 6,094.7036 | 6,410.106 | 1.954751 | 1.906943 | 1.956171 | 1.47773 | 1.416144 | 18 | 9 | 1 | 1.621656 | 29.422998 | 18.850721 | 20.167837 | 13.952295 | 11.235946 | 8.526005 | 29.172998 | 17.997169 | 18.881607 | 13.137521 | 10.205916 | 7.600461 | 0.748026 | 0.438955 | 0.304542 | 0.182466 | 0.114673 | 0.077556 | 4.524012 | 376.67712 | 33.763046 | 13.705974 | 12.573139 | 11.865523 | 0.607753 | 0.32756 | 0.158897 | 0.093768 | 110.80556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 39 | 41 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.461538 | -1.666667 | 0.166667 | 694.07129 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 692.29034 | 69.698471 | 71.510376 | 96.723503 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 351.18784 | 38.175629 | 12.853045 | 51.570648 | 54.055416 | 0 | 56.657166 | 27.648426 | 167.33708 | 213.72079 | 36.498634 | 0.980913 | 8.188327 | 0 | 26.385181 | 291 |
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1 | BACE_292 | 1 | Test | 8.69897 | 603.56989 | 2.5351 | 4 | 4 | 10 | 40 | 0 | 4 | 3 | 134.84 | 133.50101 | 131.1356 | 57.903999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.4258 | 0 | 6.9365 | 0 | 0 | 20.046101 | -1.0619 | 0 | 0 | 0 | 5.959 | 0 | -10.4659 | 0 | 8.5873 | 4.6017 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33.0271 | 34.738701 | 5.9446 | 0 | 0 | 0 | 108.6067 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7843 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2129 | 0 | 1.7341 | 0 | 0 | 3.341 | -0.2655 | 0 | 0 | 0 | 0.9932 | 0 | -3.4886 | 0 | 8.5873 | 4.6017 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.513599 | 17.369301 | 5.9446 | 0 | 0 | 0 | 15.5152 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7843 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 216 | 771.02368 | 249 | 548.46155 | 66 | 24.849066 | 1.643836 | 1.86121 | 0.200606 | 5,744 | 7.364102 | 35.773552 | 31 | 3.050228 | 0.215507 | 15,159,734 | 178.38188 | 225.66208 | 95.166664 | 23,459 | 47,451.383 | 48.16 | 18 | 23,372 | 92,432.617 | 287.20001 | 204 | 3,328 | 190 | 117.68548 | 6.422936 | 7.120242 | 1,114 | 545 | 13.625 | 2.3625 | 21.728661 | 12.754051 | 11.253693 | 7.283832 | 5.338456 | 3.29612 | 0.543217 | 0.303668 | 0.170511 | 0.097118 | 0.056194 | 0.033634 | 4,908.1665 | 208.00122 | 6.243426 | 216 | 0.911004 | 15.5 | 6 | 4.8125 | 3.16 | 2.055556 | 1.571429 | 1.069444 | 0.85941 | 0.656875 | 0.574329 | 0.369048 | 0.090909 | 0.072917 | 0.047879 | 0.033154 | 0.02381 | 0.016453 | 0.015915 | 0.012164 | 0.010836 | 0.682248 | 31,128 | 96.897285 | 178.38188 | 126.56114 | 0 | 0 | 27.027779 | 9 | 69 | 11 | 0 | 113 | 0 | 0 | 0 | 78 | 22 | 0 | 353 | 0 | 0 | 0 | 0 | 0 | 67 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 90 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,732.5342 | 4,840.5869 | 4,723.8125 | 6,551.9717 | 6,953.7334 | 1.993549 | 1.945512 | 1.99621 | 1.481742 | 1.409993 | 17 | 9 | 0.888889 | 1.649482 | 30.508783 | 19.024042 | 21.600851 | 14.132368 | 11.92651 | 8.213506 | 30.258783 | 18.170488 | 20.314619 | 13.317594 | 10.896481 | 7.287962 | 0.75647 | 0.432631 | 0.307797 | 0.177568 | 0.1147 | 0.074367 | 4.511376 | 395.35767 | 34.577026 | 12.983131 | 12.318832 | 11.222952 | 0.623185 | 0.326329 | 0.158707 | 0.084299 | 133.05556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 42 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.45 | -1.666667 | 0.166667 | 649.56238 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 647.78149 | 39.861835 | 90.536789 | 94.907593 | 9.751966 | 116.0496 | 15.429726 | 0 | 0 | 17.775217 | 265.24969 | 44.809891 | 12.853045 | 51.570648 | 108.11083 | 0 | 25.739992 | 55.808273 | 121.77112 | 146.93582 | 36.498634 | 0 | 16.376654 | 0.980913 | 28.106575 | 292 |
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1 | BACE_293 | 1 | Test | 8.69897 | 617.5965 | 2.8668 | 4 | 4 | 11 | 41 | 0 | 4 | 3 | 134.84 | 135.00101 | 135.7045 | 59.738998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 5 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.3358 | 0 | 8.9483 | 0 | 0 | 20.891001 | -0.9493 | 0 | 0 | 0 | 6.5736 | 0 | -9.6352 | 0 | 8.6242 | 4.6869 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.687099 | 35.007 | 5.9806 | 0 | 0 | 0 | 109.063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7674 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6679 | 0 | 1.7897 | 0 | 0 | 3.4818 | -0.2373 | 0 | 0 | 0 | 1.0956 | 0 | -3.2117 | 0 | 8.6242 | 4.6869 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.343599 | 17.5035 | 5.9806 | 0 | 0 | 0 | 15.5804 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7674 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 220 | 775.02368 | 255 | 546.46155 | 69 | 25.542213 | 1.651007 | 1.864477 | 0.197866 | 6,178 | 7.534146 | 36.521561 | 31 | 3.183517 | 0.215305 | 19,640,372 | 184.42494 | 233.27985 | 97.166664 | 25,182 | 50,382.922 | 50.277214 | 18 | 25,065 | 96,792.156 | 301.36584 | 214 | 3,582 | 220 | 117.11533 | 6.450748 | 7.119331 | 1,193 | 584 | 14.243902 | 2.481856 | 22.435768 | 13.200226 | 11.736673 | 7.754141 | 5.470157 | 3.381889 | 0.547214 | 0.306982 | 0.175174 | 0.099412 | 0.056393 | 0.033819 | 5,289.6665 | 218.82927 | 6.437046 | 216 | 0.920946 | 15.5 | 6.444445 | 4.8125 | 3.16 | 2.083333 | 1.611429 | 1.069444 | 0.85941 | 0.676875 | 0.615651 | 0.360465 | 0.096186 | 0.069746 | 0.046471 | 0.032552 | 0.023697 | 0.016204 | 0.015626 | 0.012087 | 0.010994 | 0.673034 | 34,259 | 99.523987 | 184.42494 | 130.1322 | 0 | 0 | 27.527779 | 9 | 71 | 11 | 0 | 113 | 0 | 0 | 0 | 82 | 23 | 0 | 360 | 0 | 0 | 0 | 0 | 0 | 67 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 90 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,111.4883 | 5,223.0464 | 5,102.561 | 7,006.5879 | 7,425.7695 | 1.984518 | 1.938271 | 1.987023 | 1.48727 | 1.41675 | 18 | 9 | 1 | 1.647596 | 31.215891 | 19.584703 | 21.57696 | 14.924026 | 12.138392 | 8.320192 | 30.965891 | 18.73115 | 20.29073 | 14.109251 | 11.108362 | 7.394649 | 0.755266 | 0.435608 | 0.302847 | 0.180888 | 0.114519 | 0.073946 | 4.581683 | 408.32782 | 35.56591 | 13.60869 | 12.184015 | 11.805012 | 0.618844 | 0.33594 | 0.160515 | 0.083378 | 134.55556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 43 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.439024 | -1.666667 | 0.166667 | 675.92664 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 674.14569 | 46.699112 | 88.148872 | 94.907593 | 9.751966 | 116.0496 | 15.429726 | 0 | 0 | 17.775217 | 287.16455 | 44.809891 | 12.853045 | 51.570648 | 108.11083 | 0 | 46.35144 | 35.196827 | 114.22272 | 180.84846 | 36.498634 | 0 | 16.376654 | 0.980913 | 28.106575 | 293 |
S1(=O)(=O)CC(Cc2cc(O[C@@H](C(F)(F)F)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_311 | 1 | Test | 8.522879 | 547.62567 | 3.2989 | 3 | 3 | 9 | 37 | 1 | 5 | 3 | 114.61 | 106.251 | 133.22771 | 59.375 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 4 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.9517 | 0 | 8.1838 | 0 | 0 | 22.790701 | 2.3818 | 0 | 0 | 0 | 9.7093 | 0 | -2.2488 | 0 | 9.0996 | 4.9063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.5469 | 35.320202 | 7.4063 | 0 | 0 | 0 | 66.634499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5383 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4879 | 0 | 2.0459 | 0 | 0 | 3.7984 | 0.5954 | 0 | 0 | 0 | 1.6182 | 0 | -1.1244 | 0 | 9.0996 | 4.9063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.5469 | 17.660101 | 7.4063 | 0 | 0 | 0 | 16.6586 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5383 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 198 | 585.02368 | 228 | 439.46155 | 60 | 23.462772 | 1.675472 | 1.885379 | 0.206448 | 4,718 | 7.084084 | 33.692253 | 28 | 3.105441 | 0.224453 | 989,975.94 | 158.14983 | 204.30313 | 83.666664 | 19,367 | 34,361.77 | 43.813004 | 16 | 19,349 | 59,210.617 | 255.02702 | 180 | 2,776 | 163 | 82.397881 | 6.425407 | 5.924109 | 1,015 | 494 | 13.351352 | 2.287801 | 21.647554 | 12.752172 | 11.665253 | 7.368702 | 5.235507 | 3.350726 | 0.585069 | 0.326979 | 0.194421 | 0.106793 | 0.063078 | 0.036421 | 3,993.6667 | 182.61346 | 5.934377 | 216 | 0.980936 | 13.5 | 5.555556 | 3.5625 | 2.92 | 1.777778 | 1.263673 | 0.954861 | 0.785336 | 0.576875 | 0.392409 | 0.346154 | 0.092593 | 0.059375 | 0.054074 | 0.031746 | 0.02217 | 0.017051 | 0.015399 | 0.012018 | 0.008918 | 0.650579 | 24,705 | 87.703651 | 158.14983 | 116.54319 | 0 | 0 | 22.777779 | 9 | 48 | 11 | 0 | 62 | 0 | 0 | 0 | 35 | 13 | 0 | 132 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,903.6011 | 3,999.0154 | 3,899.1384 | 5,169.0654 | 5,418.0566 | 1.931027 | 1.880003 | 1.932582 | 1.492931 | 1.436284 | 17 | 9 | 0.888889 | 1.603837 | 28.008783 | 17.812717 | 19.583286 | 13.637847 | 10.425294 | 7.914819 | 27.758783 | 16.959164 | 18.297056 | 12.823072 | 9.395264 | 6.989276 | 0.750237 | 0.43485 | 0.304951 | 0.185842 | 0.113196 | 0.07597 | 4.384002 | 350.88205 | 31.787863 | 12.417627 | 11.72336 | 10.668373 | 0.618436 | 0.330675 | 0.148036 | 0.087569 | 105.80556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37 | 39 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.486486 | -1.666667 | 0.166667 | 652.92694 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 651.146 | 60.473282 | 71.510376 | 86.719269 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 329.27295 | 28.171394 | 12.853045 | 51.570648 | 54.055416 | 0 | 56.657166 | 37.954151 | 187.51576 | 152.09631 | 36.498634 | 0.980913 | 8.188327 | 0 | 26.385181 | 311 |
S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_324 | 1 | Test | 8.39794 | 621.70428 | 2.6883 | 5 | 3 | 14 | 42 | 1 | 5 | 3 | 133.07001 | 117.751 | 150.5667 | 66.153999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 7 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 3 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.6178 | 0 | 12.5703 | 0 | 0 | 23.0389 | 2.283 | 0 | 0 | 0 | 9.8861 | 0 | -2.3179 | 0 | 9.3956 | 4.9439 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.8139 | 35.883801 | 23.9375 | 0 | 0 | 0 | 70.744499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5568 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6545 | 0 | 1.7958 | 0 | 0 | 3.8398 | 0.5708 | 0 | 0 | 0 | 1.6477 | 0 | -1.1589 | 0 | 9.3956 | 4.9439 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.8139 | 17.9419 | 7.9792 | 0 | 0 | 0 | 17.6861 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5568 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 218 | 669.02368 | 249 | 488.46155 | 66 | 26.928509 | 1.708475 | 1.898673 | 0.192705 | 6,808 | 7.907085 | 37.503746 | 28 | 3.382707 | 0.220875 | 2,083,897.9 | 186.69359 | 241.89781 | 95.666664 | 27,743 | 48,432 | 57.750568 | 16 | 27,674 | 82,596.461 | 324.19049 | 230 | 3,956 | 268 | 93.834831 | 6.730027 | 6.08376 | 1,377 | 672 | 16 | 2.476191 | 24.585371 | 14.357345 | 12.57938 | 7.939333 | 5.659461 | 3.618325 | 0.585366 | 0.326303 | 0.193529 | 0.105858 | 0.061516 | 0.035474 | 5,897.8335 | 238.31241 | 6.624845 | 216 | 0.97891 | 13.5 | 5.555556 | 3.9375 | 3.16 | 2 | 1.488163 | 1.154514 | 0.867473 | 0.6625 | 0.487399 | 0.306818 | 0.08547 | 0.059659 | 0.050159 | 0.030303 | 0.021568 | 0.016493 | 0.013554 | 0.011229 | 0.008704 | 0.595253 | 39,570 | 99.729576 | 186.69359 | 133.97833 | 0 | 0 | 26.277779 | 9 | 88 | 11 | 0 | 62 | 0 | 0 | 0 | 120 | 36 | 0 | 182 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,631.9063 | 5,745.1084 | 5,627.3477 | 7,947.814 | 8,405.8037 | 1.943004 | 1.901239 | 1.944171 | 1.412824 | 1.345323 | 21 | 11 | 0.909091 | 1.610742 | 31.544317 | 20.350721 | 21.228498 | 14.721297 | 11.704998 | 8.81773 | 31.294317 | 19.497169 | 19.942266 | 13.906523 | 10.674969 | 7.892187 | 0.745103 | 0.443117 | 0.306804 | 0.18542 | 0.116032 | 0.077374 | 4.803207 | 410.78809 | 36.729939 | 15.706197 | 14.497292 | 13.73542 | 0.600057 | 0.319881 | 0.152157 | 0.088994 | 117.30556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 44 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.428571 | -1.666667 | 0.166667 | 761.57983 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 759.79889 | 83.373024 | 71.510376 | 106.72774 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 395.01758 | 48.179867 | 12.853045 | 51.570648 | 54.055416 | 0 | 56.657166 | 27.648426 | 167.33708 | 271.22513 | 36.498634 | 0.980913 | 8.188327 | 0 | 26.385181 | 324 |
S1(=O)(=O)CC(Cc2cc(OCC(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_347 | 1 | Test | 8.221849 | 515.6087 | 2.4271 | 3 | 3 | 9 | 35 | 0 | 4 | 3 | 114.61 | 96.500999 | 127.9198 | 57.631001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 5 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.973 | 0 | 8.8624 | 0 | 0 | 23.0427 | 1.7941 | 0 | 0 | 0 | 10.3405 | 0 | 1.7554 | 0 | 9.0645 | 4.9343 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.4813 | 35.167999 | 7.4213 | 0 | 0 | 0 | 50.371201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4778 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.991 | 0 | 1.7725 | 0 | 0 | 3.8404 | 0.4485 | 0 | 0 | 0 | 1.7234 | 0 | 1.7554 | 0 | 9.0645 | 4.9343 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.4813 | 17.584 | 7.4213 | 0 | 0 | 0 | 16.7904 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4778 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 184 | 523.02368 | 211 | 382.46155 | 55 | 22.769625 | 1.721312 | 1.916615 | 0.209567 | 4,086 | 6.867227 | 32.260391 | 25 | 3.109191 | 0.230172 | 83,806.234 | 145.13785 | 190.1367 | 78.166664 | 16,840 | 29,160.846 | 40.527348 | 14 | 16,867 | 49,385.848 | 233.48572 | 165 | 2,397 | 162 | 70.767487 | 6.296628 | 5.211548 | 951 | 461 | 13.171429 | 2.23347 | 20.476696 | 12.216858 | 11.06565 | 6.968825 | 5.152928 | 3.285446 | 0.585048 | 0.330185 | 0.201194 | 0.108888 | 0.064412 | 0.037764 | 3,436 | 165.84665 | 5.681317 | 216 | 0.990556 | 11.5 | 4.666667 | 3.3125 | 2.68 | 1.472222 | 1.080816 | 0.864583 | 0.711262 | 0.458125 | 0.289154 | 0.310811 | 0.084848 | 0.060227 | 0.052549 | 0.028867 | 0.021192 | 0.016627 | 0.014818 | 0.010654 | 0.007815 | 0.600594 | 20,799 | 81.557861 | 145.13785 | 111.84904 | 0 | 0 | 21.027779 | 9 | 48 | 11 | 0 | 45 | 0 | 0 | 0 | 35 | 13 | 0 | 97 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,398.0625 | 3,471.5679 | 3,394.9526 | 4,389.3457 | 4,582.5806 | 1.888292 | 1.843502 | 1.889486 | 1.496413 | 1.444377 | 17 | 9 | 0.888889 | 1.578554 | 26.215891 | 17.101393 | 18.051708 | 12.617954 | 10.234893 | 7.703084 | 25.965891 | 16.247839 | 16.765478 | 11.80318 | 9.204864 | 6.777541 | 0.741883 | 0.439131 | 0.304827 | 0.184425 | 0.115061 | 0.077903 | 4.313788 | 321.93311 | 29.873257 | 12.453005 | 11.71682 | 10.628909 | 0.605068 | 0.321166 | 0.155732 | 0.092951 | 96.055557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 37 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.514286 | -1.666667 | 0.166667 | 622.3631 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 620.58221 | 56.023922 | 76.093216 | 86.719269 | 9.751966 | 7.938765 | 15.429726 | 36.036945 | 0 | 17.775217 | 316.59412 | 28.171394 | 12.853045 | 87.60759 | 0 | 0 | 56.657166 | 27.648426 | 154.64345 | 163.05376 | 54.293354 | 0 | 8.188327 | 4.582838 | 24.663788 | 347 |
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_348 | 1 | Test | 8.221849 | 533.59912 | 2.9214 | 3 | 3 | 9 | 36 | 0 | 4 | 3 | 114.61 | 104.418 | 128.80949 | 57.540001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 5 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.8998 | 0 | 7.6904 | 0 | 0 | 22.572001 | 3.3374 | 0 | 0 | 0 | 9.4136 | 0 | -2.3086 | 0 | 8.9036 | 4.8794 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.4161 | 35.058201 | 6.9306 | 0 | 0 | 0 | 63.735001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9666 | 0 | 1.5381 | 0 | 0 | 3.762 | 1.1125 | 0 | 0 | 0 | 1.5689 | 0 | -1.1543 | 0 | 8.9036 | 4.8794 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.4161 | 17.5291 | 6.9306 | 0 | 0 | 0 | 15.9338 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 192 | 579.02368 | 219 | 426.46155 | 56 | 23.057306 | 1.694118 | 1.897393 | 0.208255 | 4,415 | 7.007937 | 33.009712 | 27 | 3.09761 | 0.22837 | 278,507.81 | 151.29852 | 197.35229 | 81.666664 | 18,159 | 32,822.383 | 42.546295 | 15 | 18,168 | 57,428 | 245.27777 | 173 | 2,602 | 156 | 78.978073 | 6.298328 | 5.882443 | 984 | 478 | 13.277778 | 2.277778 | 20.777309 | 12.292674 | 11.267413 | 6.995336 | 5.159737 | 3.296503 | 0.577147 | 0.323491 | 0.194266 | 0.107621 | 0.0637 | 0.037039 | 3,727.8333 | 175.06723 | 5.833211 | 216 | 0.970474 | 13 | 4.888889 | 3.4375 | 2.84 | 1.638889 | 1.223674 | 0.923611 | 0.760645 | 0.498125 | 0.363534 | 0.342105 | 0.084291 | 0.061384 | 0.054615 | 0.030922 | 0.022661 | 0.016793 | 0.015523 | 0.011069 | 0.009088 | 0.639365 | 22,907 | 84.489075 | 151.29852 | 114.11062 | 0 | 0 | 22.277779 | 9 | 48 | 11 | 0 | 62 | 0 | 0 | 0 | 35 | 13 | 0 | 132 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,667.5403 | 3,744.0325 | 3,663.1743 | 4,817.8896 | 5,055.9316 | 1.897717 | 1.854474 | 1.899295 | 1.482646 | 1.425088 | 17 | 9 | 0.888889 | 1.584562 | 27.13854 | 17.391996 | 19.179848 | 12.768274 | 10.305892 | 7.801667 | 26.88854 | 16.538445 | 17.893616 | 11.9535 | 9.275862 | 6.876124 | 0.746904 | 0.435222 | 0.308511 | 0.1839 | 0.114517 | 0.07726 | 4.355087 | 335.62927 | 30.801222 | 12.196161 | 12.336887 | 10.434907 | 0.614187 | 0.314669 | 0.149439 | 0.089618 | 103.97222 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36 | 38 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.5 | -1.666667 | 0.166667 | 626.56268 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 624.7818 | 56.023922 | 71.510376 | 86.719269 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 307.35806 | 28.171394 | 12.853045 | 51.570648 | 54.055416 | 0 | 56.657166 | 27.648426 | 154.64345 | 163.05376 | 43.335911 | 0 | 8.188327 | 0 | 26.385181 | 348 |
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_372 | 1 | Test | 8.096911 | 505.66501 | 2.7398 | 3 | 3 | 8 | 35 | 0 | 4 | 3 | 108.46 | 86.834999 | 134.9202 | 60.931999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 5 | 0 | 0 | 6 | 3 | 0 | 0 | 1 | 6 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 23.1506 | 0 | 11.5881 | 0 | 0 | 24.5147 | 4.1457 | 0 | 0 | 0.9635 | 13.5626 | 0 | 1.8113 | 0 | 0 | 5.0765 | 0 | 4.7607 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.802999 | 50.872002 | 0 | 0 | 0 | 0 | 19.312099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3456 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6301 | 0 | 2.3176 | 0 | 0 | 4.0858 | 1.3819 | 0 | 0 | 0.9635 | 2.2604 | 0 | 1.8113 | 0 | 0 | 5.0765 | 0 | 4.7607 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.802999 | 16.9573 | 0 | 0 | 0 | 0 | 19.312099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3456 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 184 | 441.02368 | 212 | 356.46155 | 56 | 22.769625 | 1.721312 | 1.916615 | 0.209567 | 4,068 | 6.836975 | 32.227455 | 25 | 3.109191 | 0.229583 | 82,084.953 | 145.83308 | 189.99643 | 75.166664 | 16,763 | 25,995.846 | 40.122448 | 14 | 16,783 | 39,934.152 | 232.45714 | 165 | 2,361 | 156 | 57.480537 | 6.768212 | 5.113435 | 951 | 461 | 13.171429 | 2.23347 | 21.566067 | 12.855483 | 11.520612 | 7.366252 | 5.555522 | 3.580095 | 0.616173 | 0.347445 | 0.209466 | 0.113327 | 0.066137 | 0.039342 | 3,364 | 162.3714 | 5.58984 | 216 | 1.042337 | 11.5 | 4.444445 | 3.4375 | 3.04 | 1.506944 | 0.996735 | 0.809028 | 0.711262 | 0.458125 | 0.289154 | 0.310811 | 0.080808 | 0.061384 | 0.055273 | 0.027906 | 0.021207 | 0.016855 | 0.014818 | 0.010654 | 0.007815 | 0.599716 | 20,694 | 81.991196 | 145.83308 | 110.1337 | 0 | 0 | 19.527779 | 9 | 50 | 11 | 0 | 11 | 0 | 0 | 0 | 44 | 16 | 0 | 28 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,401.4077 | 3,473.6602 | 3,400.5259 | 4,071.2026 | 4,183.3252 | 1.887325 | 1.843133 | 1.887685 | 1.590333 | 1.553502 | 17 | 9 | 0.888889 | 1.584612 | 26.215891 | 17.139397 | 17.923046 | 12.466355 | 10.66553 | 8.136304 | 25.965891 | 16.285845 | 16.636816 | 11.651581 | 9.635501 | 7.210761 | 0.741883 | 0.440158 | 0.302488 | 0.179255 | 0.114708 | 0.079239 | 4.286633 | 323.8316 | 29.989216 | 12.530725 | 11.378344 | 10.73676 | 0.600884 | 0.325505 | 0.170032 | 0.101773 | 86.388885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 37 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.514286 | -1.666667 | 0.166667 | 651.56403 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 649.78308 | 80.198685 | 58.65733 | 102.60191 | 0 | 10.58502 | 10.364537 | 0 | 0 | 17.775217 | 371.38132 | 18.41943 | 17.938335 | 58.091949 | 0 | 0 | 75.542885 | 25.879009 | 252.32367 | 136.07368 | 26.462772 | 0 | 16.168497 | 0 | 24.663788 | 372 |
S1(=O)(=O)CC(Cc2cc(OCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_544 | 1 | Test | 7.619789 | 479.62769 | 2.2628 | 3 | 3 | 8 | 33 | 0 | 4 | 3 | 114.61 | 81.167999 | 128.10741 | 57.813 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.3515 | 0 | 11.0573 | 0 | 0 | 23.944599 | 4.0435 | 0 | 0 | 0 | 12.1098 | 0 | 1.8081 | 0 | 9.3725 | 5.0399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.606899 | 35.3792 | 8.3472 | 0 | 0 | 0 | 18.4244 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3523 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8379 | 0 | 2.2115 | 0 | 0 | 3.9908 | 1.3478 | 0 | 0 | 0 | 2.0183 | 0 | 1.8081 | 0 | 9.3725 | 5.0399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.606899 | 17.6896 | 8.3472 | 0 | 0 | 0 | 18.4244 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3523 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 174 | 417.02368 | 201 | 336.46155 | 53 | 21.671013 | 1.736842 | 1.928413 | 0.214813 | 3,434 | 6.503788 | 30.650995 | 24 | 3.048203 | 0.230991 | 24,833.273 | 134.31648 | 175.51378 | 71.166664 | 14,226 | 21,969.77 | 34.920109 | 13 | 14,277 | 33,637.539 | 208.12122 | 149 | 1,951 | 143 | 54.461926 | 6.283022 | 5.093789 | 845 | 408 | 12.363636 | 2.170799 | 20.143417 | 12.07928 | 10.796573 | 6.903841 | 5.155656 | 3.268051 | 0.610407 | 0.345122 | 0.207626 | 0.111352 | 0.066098 | 0.039374 | 2,858.3333 | 146.0843 | 5.393559 | 216 | 1.035367 | 10.5 | 4.444445 | 3.3125 | 2.6 | 1.361111 | 0.915918 | 0.809028 | 0.686571 | 0.418125 | 0.181614 | 0.3 | 0.08547 | 0.0625 | 0.053061 | 0.02896 | 0.020354 | 0.017588 | 0.014925 | 0.010721 | 0.005859 | 0.593579 | 16,592 | 76.695442 | 134.31648 | 104.98194 | 0 | 0 | 18.527779 | 9 | 48 | 11 | 0 | 11 | 0 | 0 | 0 | 35 | 13 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,863.1072 | 2,930.7581 | 2,862.3027 | 3,546.8938 | 3,654.8376 | 1.886507 | 1.837661 | 1.886872 | 1.544058 | 1.50514 | 16 | 8 | 1 | 1.580992 | 24.63854 | 16.24555 | 16.869186 | 12.162612 | 10.058274 | 7.435853 | 24.38854 | 15.391997 | 15.582956 | 11.347837 | 9.028245 | 6.510309 | 0.739047 | 0.439771 | 0.299672 | 0.18303 | 0.115747 | 0.078437 | 4.154768 | 298.83441 | 28.019377 | 11.661364 | 10.526099 | 9.901338 | 0.60083 | 0.331213 | 0.166789 | 0.096479 | 80.722221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | 35 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.545455 | -1.666667 | 0.166667 | 613.96393 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 612.18304 | 66.329643 | 71.510376 | 86.719269 | 9.751966 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 338.50897 | 28.171394 | 12.853045 | 51.570648 | 0 | 0 | 56.657166 | 37.954151 | 187.51576 | 169.89104 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 544 |
S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_612 | 1 | Test | 7.49485 | 591.67828 | 3.168 | 4 | 3 | 12 | 40 | 1 | 5 | 3 | 123.84 | 112.751 | 144.27119 | 63.681999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.970301 | 0 | 10.8905 | 0 | 0 | 22.990801 | 2.3202 | 0 | 0 | 0 | 9.8708 | 0 | -2.2936 | 0 | 9.3246 | 4.9361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7407 | 35.725498 | 15.8011 | 0 | 0 | 0 | 69.776001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5478 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7426 | 0 | 1.8151 | 0 | 0 | 3.8318 | 0.58 | 0 | 0 | 0 | 1.6451 | 0 | -1.1468 | 0 | 9.3246 | 4.9361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7407 | 17.8627 | 7.9005 | 0 | 0 | 0 | 17.444 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5478 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 210 | 629.02368 | 241 | 468.46155 | 64 | 25.542213 | 1.696113 | 1.893743 | 0.197866 | 5,853 | 7.503846 | 35.916187 | 28 | 3.249582 | 0.219697 | 1,237,609.5 | 175.90556 | 226.35368 | 90.666664 | 23,905 | 41,588.848 | 50.814999 | 16 | 23,844 | 70,518.461 | 292.64999 | 207 | 3,426 | 210 | 89.67289 | 6.646171 | 6.040012 | 1,205 | 588 | 14.7 | 2.35 | 23.470015 | 13.867528 | 12.171132 | 7.711663 | 5.55172 | 3.55673 | 0.58675 | 0.330179 | 0.193193 | 0.105639 | 0.061686 | 0.035567 | 5,017.1665 | 212.62048 | 6.291355 | 216 | 0.990538 | 13.5 | 5.555556 | 3.9375 | 3.16 | 2 | 1.365714 | 1.060764 | 0.842782 | 0.6125 | 0.45026 | 0.321429 | 0.088183 | 0.061523 | 0.051803 | 0.03125 | 0.020693 | 0.016574 | 0.014531 | 0.011343 | 0.009005 | 0.617329 | 32,292 | 95.27433 | 175.90556 | 126.77122 | 0 | 0 | 24.777779 | 9 | 65 | 11 | 0 | 62 | 0 | 0 | 0 | 70 | 23 | 0 | 151 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,843.5342 | 4,949.4893 | 4,838.9502 | 6,633.6318 | 6,986.8267 | 1.955237 | 1.909397 | 1.956579 | 1.462149 | 1.398628 | 19 | 10 | 0.9 | 1.622199 | 30.130104 | 19.350721 | 20.521391 | 14.221297 | 11.338008 | 8.61106 | 29.880104 | 18.497169 | 19.235161 | 13.406523 | 10.307978 | 7.685516 | 0.747003 | 0.440409 | 0.30532 | 0.183651 | 0.114533 | 0.076855 | 4.611596 | 388.44757 | 34.751499 | 14.364024 | 13.211417 | 12.479283 | 0.60506 | 0.32397 | 0.155321 | 0.093154 | 112.30556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 42 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.45 | -1.666667 | 0.166667 | 720.43549 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 718.6546 | 74.147835 | 71.510376 | 96.723503 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 373.10269 | 38.175629 | 12.853045 | 51.570648 | 54.055416 | 0 | 56.657166 | 37.954151 | 194.35304 | 202.76335 | 36.498634 | 0.980913 | 8.188327 | 0 | 26.385181 | 612 |
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_629 | 1 | Test | 7.443698 | 515.6087 | 2.7159 | 3 | 3 | 9 | 35 | 0 | 4 | 3 | 114.61 | 96.750999 | 128.59309 | 57.631001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 5 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 5 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.0014 | 0 | 8.5219 | 0 | 0 | 27.1257 | 3.8185 | 0 | 0 | 0 | 11.1143 | 0 | -2.1158 | 0 | 9.3666 | 4.973 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.5343 | 35.2453 | 7.2298 | 0 | 0 | 0 | 46.024899 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4249 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0005 | 0 | 1.7044 | 0 | 0 | 3.8751 | 1.2728 | 0 | 0 | 0 | 2.2229 | 0 | -1.0579 | 0 | 9.3666 | 4.973 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.5343 | 17.6227 | 7.2298 | 0 | 0 | 0 | 15.3416 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4249 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 186 | 523.02368 | 211 | 391.46155 | 53 | 22.651842 | 1.714286 | 1.910176 | 0.210111 | 4,154 | 6.981513 | 32.36187 | 26 | 3.100891 | 0.234603 | 90,854.414 | 144.36366 | 190.71075 | 78.166664 | 17,130 | 29,879.309 | 41.510204 | 14 | 17,175 | 50,709.539 | 237.37143 | 168 | 2,428 | 154 | 67.447205 | 5.748284 | 5.753946 | 957 | 464 | 13.257143 | 2.321633 | 20.476696 | 12.187025 | 11.150138 | 6.921942 | 5.107198 | 3.277794 | 0.585048 | 0.329379 | 0.19911 | 0.111644 | 0.066327 | 0.038562 | 3,507.3333 | 169.28972 | 5.862853 | 216 | 0.988137 | 12.5 | 4.666667 | 3 | 2.648889 | 1.583333 | 1.060408 | 0.807292 | 0.715545 | 0.498125 | 0.330476 | 0.337838 | 0.083333 | 0.056604 | 0.054059 | 0.031046 | 0.020792 | 0.016475 | 0.015901 | 0.011321 | 0.008474 | 0.627369 | 21,562 | 81.273926 | 144.36366 | 110.78049 | 0 | 0 | 21.027779 | 9 | 48 | 11 | 0 | 51 | 0 | 0 | 0 | 35 | 13 | 0 | 105 | 0 | 0 | 0 | 0 | 0 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,451.8958 | 3,529.9058 | 3,448.8191 | 4,507.686 | 4,710.4946 | 1.858014 | 1.812267 | 1.859114 | 1.456785 | 1.40497 | 17 | 9 | 0.888889 | 1.55177 | 26.268297 | 16.981314 | 18.662378 | 12.257012 | 9.917674 | 7.609281 | 26.018297 | 16.12776 | 17.376148 | 11.442238 | 8.887645 | 6.683737 | 0.74338 | 0.435885 | 0.310288 | 0.184552 | 0.115424 | 0.078632 | 4.3287 | 320.0784 | 29.873257 | 12.014735 | 12.612226 | 10.254836 | 0.611599 | 0.309469 | 0.147167 | 0.090519 | 96.305557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 37 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.514286 | -1.666667 | 0.166667 | 622.44946 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 620.66852 | 56.023922 | 80.09037 | 86.719269 | 9.751966 | 61.994183 | 9.749552 | 0 | 0 | 0 | 318.12021 | 41.024441 | 0 | 33.795429 | 54.055416 | 0 | 65.23716 | 27.648426 | 159.3278 | 169.13155 | 37.655735 | 0 | 8.188327 | 0 | 26.385181 | 629 |
S1(=O)(=O)CC(Cc2cc(OCCF)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_664 | 1 | Test | 7.366531 | 497.61819 | 2.3146 | 3 | 3 | 9 | 34 | 0 | 4 | 3 | 114.61 | 88.667999 | 127.9596 | 57.722 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 6 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.0453 | 0 | 10.7308 | 0 | 0 | 23.5068 | 3.8176 | 0 | 0 | 0 | 11.2532 | 0 | 1.7824 | 0 | 9.2231 | 4.9885 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.545799 | 35.276299 | 7.9028 | 0 | 0 | 0 | 35.248402 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4134 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0151 | 0 | 1.7885 | 0 | 0 | 3.9178 | 1.2725 | 0 | 0 | 0 | 1.8755 | 0 | 1.7824 | 0 | 9.2231 | 4.9885 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.545799 | 17.638201 | 7.9028 | 0 | 0 | 0 | 17.624201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4134 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 178 | 469.02368 | 205 | 352.46155 | 54 | 22.364161 | 1.74359 | 1.930481 | 0.211458 | 3,759 | 6.700535 | 31.477316 | 24 | 3.114122 | 0.231142 | 31,227.969 | 139.47717 | 182.86003 | 74.666664 | 15,529 | 25,543.309 | 38.131489 | 13 | 15,570 | 41,455.691 | 221.11765 | 157 | 2,180 | 168 | 62.564365 | 6.293226 | 5.151002 | 918 | 444 | 13.058824 | 2.179931 | 20.228487 | 12.139435 | 10.901004 | 6.938717 | 5.148687 | 3.274634 | 0.594956 | 0.337207 | 0.205679 | 0.110138 | 0.065173 | 0.038525 | 3,146.1667 | 156.19826 | 5.532546 | 216 | 1.01162 | 10.5 | 4.444445 | 3.3125 | 2.6 | 1.416667 | 0.977143 | 0.836806 | 0.686571 | 0.438125 | 0.222936 | 0.291667 | 0.083857 | 0.061343 | 0.052 | 0.028912 | 0.020357 | 0.017078 | 0.014608 | 0.010686 | 0.006557 | 0.580507 | 18,694 | 78.959984 | 139.47717 | 109.0426 | 0 | 0 | 19.777779 | 9 | 48 | 11 | 0 | 28 | 0 | 0 | 0 | 35 | 13 | 0 | 62 | 0 | 0 | 0 | 0 | 0 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,129.9182 | 3,200.4766 | 3,127.9954 | 3,965.6807 | 4,115.5493 | 1.884303 | 1.837666 | 1.885095 | 1.516467 | 1.470563 | 17 | 9 | 0.888889 | 1.577146 | 25.345648 | 16.74555 | 17.22274 | 12.431615 | 10.153796 | 7.586525 | 25.095648 | 15.891997 | 15.936509 | 11.61684 | 9.123767 | 6.660981 | 0.738107 | 0.441444 | 0.300689 | 0.184394 | 0.115491 | 0.078364 | 4.250554 | 309.66574 | 28.945957 | 12.283958 | 11.127211 | 10.457969 | 0.597864 | 0.327195 | 0.162631 | 0.096035 | 88.222221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 36 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.529412 | -1.666667 | 0.166667 | 618.16351 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 616.38263 | 63.468201 | 71.510376 | 86.719269 | 9.751966 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 345.57001 | 28.171394 | 12.853045 | 69.589119 | 0 | 0 | 56.657166 | 27.648426 | 154.64345 | 191.80591 | 43.942917 | 0 | 8.188327 | 0 | 24.663788 | 664 |
S1(=O)(=O)CC(Cc2cc(OC(C)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_665 | 1 | Test | 7.366531 | 493.6543 | 2.6403 | 3 | 3 | 8 | 34 | 0 | 4 | 3 | 114.61 | 83.000999 | 132.5256 | 59.647999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 4 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.0145 | 0 | 9.0715 | 0 | 0 | 24.1632 | 5.5671 | 0 | 0 | 0 | 12.4054 | 0 | 1.814 | 0 | 9.5685 | 5.0667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7377 | 35.641102 | 8.823 | 0 | 0 | 0 | 18.7633 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3475 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8029 | 0 | 2.2679 | 0 | 0 | 4.0272 | 1.3918 | 0 | 0 | 0 | 2.0676 | 0 | 1.814 | 0 | 9.5685 | 5.0667 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7377 | 17.820601 | 8.823 | 0 | 0 | 0 | 18.7633 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3475 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 180 | 423.02368 | 207 | 346.46155 | 54 | 22.076477 | 1.714286 | 1.914216 | 0.212831 | 3,728 | 6.645276 | 31.414772 | 25 | 3.043818 | 0.229026 | 72,356.977 | 140.16779 | 182.60918 | 73.166664 | 15,401 | 23,422.154 | 37.211071 | 14 | 15,434 | 35,306.152 | 219.29411 | 156 | 2,152 | 138 | 55.524296 | 6.410101 | 5.107009 | 876 | 424 | 12.470589 | 2.207613 | 21.01366 | 12.473901 | 11.530166 | 6.96667 | 5.232175 | 3.327495 | 0.618049 | 0.346497 | 0.213522 | 0.110582 | 0.065402 | 0.038692 | 3,115.1667 | 154.65919 | 5.513428 | 216 | 1.039492 | 11.5 | 4.444445 | 3.4375 | 2.68 | 1.5 | 0.955918 | 0.840278 | 0.711262 | 0.496875 | 0.210489 | 0.319444 | 0.082305 | 0.063657 | 0.052549 | 0.03 | 0.019915 | 0.017878 | 0.014818 | 0.01183 | 0.006014 | 0.612397 | 18,372 | 79.410019 | 140.16779 | 107.02524 | 0 | 0 | 19.027779 | 9 | 48 | 11 | 0 | 11 | 0 | 0 | 0 | 35 | 13 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,106.1682 | 3,179.3938 | 3,105.3799 | 3,886.697 | 4,010.9177 | 1.897732 | 1.848935 | 1.898067 | 1.538512 | 1.497598 | 16 | 8 | 1 | 1.58818 | 25.508783 | 16.601393 | 17.71006 | 12.2773 | 10.223115 | 7.616133 | 25.258783 | 15.747839 | 16.42383 | 11.462525 | 9.193085 | 6.690589 | 0.742905 | 0.43744 | 0.304145 | 0.181945 | 0.114914 | 0.077798 | 4.211758 | 311.62289 | 29.003893 | 11.87462 | 11.164441 | 10.129712 | 0.607178 | 0.323188 | 0.161429 | 0.095388 | 82.555557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 36 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.529412 | -1.666667 | 0.166667 | 640.32819 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 638.54724 | 70.779007 | 71.510376 | 86.719269 | 9.751966 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 360.42386 | 28.171394 | 12.853045 | 51.570648 | 0 | 0 | 56.657166 | 48.259876 | 220.38809 | 153.07722 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 665 |
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1 | BACE_668 | 1 | Test | 7.356547 | 629.4881 | 4.677 | 4 | 3 | 11 | 41 | 0 | 4 | 3 | 123.84 | 151.00101 | 122.8381 | 53.960999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.7632 | 0 | 0 | 15.8276 | -1.9253 | 0 | 0 | 0 | 2.792 | 0 | -15.5593 | 0 | 8.4418 | 4.1361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.759899 | 33.884701 | 11.0837 | 0 | 0 | 0 | 150.3821 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9716 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.4408 | 0 | 0 | 2.6379 | -0.4813 | 0 | 0 | 0 | 0.4653 | 0 | -5.1864 | 0 | 8.4418 | 4.1361 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.759899 | 16.942301 | 5.5418 | 0 | 0 | 0 | 15.0382 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9716 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 220 | 927.02368 | 251 | 636.46155 | 65 | 25.542213 | 1.651007 | 1.864477 | 0.197866 | 6,248 | 7.619512 | 36.611668 | 31 | 3.134174 | 0.218081 | 22,310,482 | 183.31807 | 233.70079 | 101.66666 | 25,470 | 58,387.23 | 51.764427 | 18 | 25,369 | 131,479.23 | 304.78049 | 216 | 3,640 | 216 | 135.58043 | 6.379234 | 7.169904 | 1,197 | 586 | 14.292683 | 2.529447 | 20.823589 | 12.255639 | 10.189506 | 6.782425 | 5.129184 | 3.066761 | 0.507892 | 0.285015 | 0.152082 | 0.091654 | 0.052878 | 0.031293 | 5,359.6665 | 221.72511 | 6.50107 | 216 | 0.855045 | 16 | 5.333334 | 4.9375 | 3.142222 | 2.055556 | 1.732245 | 1.006944 | 0.85941 | 0.568125 | 0.715029 | 0.372093 | 0.079602 | 0.075962 | 0.046209 | 0.032118 | 0.024746 | 0.015257 | 0.016215 | 0.010521 | 0.013241 | 0.672723 | 35,103 | 98.896973 | 183.31807 | 131.9117 | 0 | 0 | 29.777779 | 9 | 67 | 11 | 0 | 182 | 0 | 0 | 0 | 74 | 21 | 0 | 493 | 0 | 0 | 0 | 0 | 0 | 97 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 465 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,069.4883 | 5,183.8599 | 5,056.6362 | 7,523.8003 | 8,098.9639 | 1.99512 | 1.947662 | 1.998691 | 1.403061 | 1.319855 | 18 | 9 | 1 | 1.63142 | 31.215891 | 19.497169 | 22.168711 | 13.917273 | 12.302676 | 8.226749 | 30.965891 | 18.643616 | 20.882481 | 13.102498 | 11.272646 | 7.301206 | 0.755266 | 0.433572 | 0.311679 | 0.177061 | 0.116213 | 0.074502 | 4.617691 | 405.40469 | 35.391365 | 13.49764 | 13.614512 | 11.651217 | 0.619106 | 0.311834 | 0.159226 | 0.083518 | 150.55556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 43 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.439024 | -1.666667 | 0.166667 | 613.87561 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 612.09467 | 19.250387 | 79.058777 | 86.719269 | 19.503931 | 113.40334 | 74.550331 | 0 | 0 | 17.775217 | 203.61433 | 28.171394 | 22.605011 | 51.570648 | 108.11083 | 54.055416 | 17.159994 | 41.130569 | 56.026463 | 157.1615 | 36.498634 | 0 | 8.188327 | 0.980913 | 32.215881 | 668 |
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_671 | 1 | Test | 7.346788 | 475.66391 | 2.581 | 3 | 3 | 9 | 33 | 0 | 4 | 3 | 114.61 | 75.000999 | 132.41521 | 59.738998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.926201 | 0 | 15.0375 | 0 | 0 | 29.2369 | 4.5832 | 0 | 0 | 0 | 13.576 | 0 | 1.8536 | 0 | 9.9961 | 5.1592 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.8386 | 35.7953 | 8.997 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2265 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9815 | 0 | 2.5062 | 0 | 0 | 4.1767 | 1.5277 | 0 | 0 | 0 | 2.7152 | 0 | 1.8536 | 0 | 9.9961 | 5.1592 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.8386 | 17.8976 | 8.997 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2265 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 172 | 365.02368 | 197 | 305.46155 | 51 | 21.958694 | 1.767857 | 1.945298 | 0.213401 | 3,512 | 6.651515 | 30.803898 | 23 | 3.120638 | 0.236924 | 12,742.994 | 132.82802 | 176.20523 | 69.666664 | 14,552 | 20,900.23 | 36.977043 | 12 | 14,625 | 29,988 | 212.84848 | 152 | 2,008 | 166 | 43.894382 | 5.801773 | 4.990596 | 891 | 430 | 13.030303 | 2.214876 | 20.54991 | 12.473631 | 11.094747 | 6.992296 | 5.159634 | 3.325478 | 0.622725 | 0.356389 | 0.217544 | 0.116538 | 0.068795 | 0.041055 | 2,938.3333 | 150.17296 | 5.512477 | 216 | 1.069168 | 10 | 4.222222 | 2.875 | 2.408889 | 1.305556 | 0.89551 | 0.720486 | 0.641471 | 0.438125 | 0.189879 | 0.285714 | 0.082789 | 0.056373 | 0.051253 | 0.027778 | 0.0199 | 0.016011 | 0.014918 | 0.010953 | 0.005754 | 0.565688 | 17,405 | 75.816261 | 132.82802 | 104.65181 | 0 | 0 | 17.777779 | 9 | 48 | 11 | 0 | 0 | 0 | 0 | 0 | 35 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,940.2739 | 3,007.3713 | 2,940.6108 | 3,632.3035 | 3,730.2283 | 1.842795 | 1.796188 | 1.842604 | 1.507621 | 1.472554 | 17 | 9 | 0.888889 | 1.548621 | 24.475405 | 16.334867 | 16.705271 | 11.920352 | 9.765579 | 7.398617 | 24.225405 | 15.481314 | 15.419041 | 11.105577 | 8.73555 | 6.473073 | 0.734103 | 0.442323 | 0.302334 | 0.185093 | 0.116474 | 0.079914 | 4.222765 | 294.73581 | 28.077267 | 12.15878 | 11.399048 | 10.34501 | 0.594625 | 0.322059 | 0.160529 | 0.096899 | 74.555557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | 35 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.545455 | -1.666667 | 0.166667 | 636.21497 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 634.43402 | 70.779007 | 80.09037 | 86.719269 | 9.751966 | 7.938765 | 9.749552 | 0 | 0 | 0 | 371.18604 | 41.024441 | 0 | 33.795429 | 0 | 0 | 75.542885 | 32.09779 | 214.11502 | 175.96883 | 30.81846 | 0 | 8.188327 | 0 | 24.663788 | 671 |
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_702 | 1 | Test | 7.283997 | 549.74078 | 1.1852 | 3 | 3 | 10 | 38 | 0 | 4 | 3 | 112.9 | 92.001999 | 146.25121 | 66.339996 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 6 | 0 | 0 | 6 | 3 | 0 | 0 | 1 | 6 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29.113199 | 0 | 14.0718 | 0 | 0 | 24.980301 | 4.2626 | 0 | 0 | 1.3659 | 14.2171 | 0 | 1.8259 | 0 | 0 | 5.1336 | 0 | 5.2688 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.062099 | 53.203999 | 0 | 0 | 0 | 0 | 20.1971 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3323 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8522 | 0 | 2.3453 | 0 | 0 | 4.1634 | 1.4209 | 0 | 0 | 1.3659 | 2.3695 | 0 | 1.8259 | 0 | 0 | 5.1336 | 0 | 5.2688 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.062099 | 17.734699 | 0 | 0 | 0 | 0 | 20.1971 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3323 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 198 | 462.02368 | 227 | 376.46155 | 60 | 24.561384 | 1.714286 | 1.908566 | 0.201778 | 5,210 | 7.411095 | 34.627834 | 26 | 3.254543 | 0.230019 | 345,414.25 | 162.41223 | 212.49883 | 81.666664 | 21,349 | 31,975.23 | 49.506924 | 15 | 21,342 | 47,509.152 | 274.21054 | 194 | 3,048 | 200 | 60.562828 | 7.098853 | 5.135677 | 1,145 | 557 | 14.657895 | 2.429363 | 23.773172 | 14.062591 | 12.771485 | 7.843751 | 5.88422 | 3.671677 | 0.62561 | 0.351565 | 0.216466 | 0.113678 | 0.066115 | 0.038649 | 4,340.5 | 193.38138 | 6.023023 | 216 | 1.054694 | 12.5 | 4.666667 | 3.8125 | 3.04 | 1.5625 | 1.262041 | 0.930556 | 0.77677 | 0.458125 | 0.322212 | 0.3125 | 0.079096 | 0.063542 | 0.050667 | 0.02694 | 0.022946 | 0.016044 | 0.014656 | 0.009959 | 0.007859 | 0.59635 | 28,753 | 89.325165 | 162.41223 | 119.27825 | 0 | 0 | 21.277779 | 24 | 88 | 22 | 0 | 17 | 0 | 0 | 0 | 44 | 16 | 0 | 28 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,365.3228 | 4,450.5444 | 4,364.502 | 5,315.0542 | 5,493.4063 | 1.874945 | 1.834189 | 1.875222 | 1.558111 | 1.514528 | 19 | 10 | 0.9 | 1.573999 | 28.500347 | 18.533245 | 19.263922 | 13.271093 | 11.486777 | 8.315456 | 28.250347 | 17.679691 | 17.97769 | 12.456319 | 10.456748 | 7.389913 | 0.74343 | 0.441992 | 0.304707 | 0.180526 | 0.117492 | 0.077789 | 4.526702 | 359.05634 | 32.949444 | 14.072118 | 12.883299 | 12.201801 | 0.59906 | 0.321625 | 0.167584 | 0.093992 | 91.555557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38 | 40 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.473684 | -1.666667 | 0.166667 | 735.97467 | -1.718616 | 0 | 0 | 0 | 0 | 0 | 0 | 737.6933 | 97.49025 | 58.65733 | 114.93381 | 0 | 10.58502 | 10.364537 | 0 | 0 | 17.775217 | 426.16852 | 14.919882 | 17.938335 | 58.091949 | 0 | 0 | 75.542885 | 25.879009 | 209.43065 | 226.4538 | 48.377659 | 6.176333 | 8.188327 | 7.98017 | 36.995682 | 702 |
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | BACE_706 | 1 | Test | 7.259637 | 497.46552 | 2.9525 | 3 | 3 | 6 | 30 | 0 | 4 | 3 | 99.589996 | 71.250999 | 121.2963 | 55.508999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.0787 | 0 | 9.1802 | 0 | 0 | 27.325899 | 4.2349 | 0 | 0 | 0 | 11.5447 | 0 | 1.8183 | 0 | 0 | 5.0265 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.5809 | 34.713402 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2793 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0262 | 0 | 2.2951 | 0 | 0 | 3.9037 | 1.4116 | 0 | 0 | 0 | 2.3089 | 0 | 1.8183 | 0 | 0 | 5.0265 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.2904 | 17.356701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2793 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 336.09088 | 184 | 272.49857 | 47 | 19.879253 | 1.747573 | 1.93991 | 0.224285 | 2,653 | 6.098851 | 28.348991 | 23 | 2.932915 | 0.238666 | 7,093.9561 | 117.18278 | 154.68385 | 62.916668 | 11,112 | 16,155.447 | 29.191111 | 12 | 11,222 | 23,588.547 | 176.86667 | 125 | 1,556 | 122 | 42.790596 | 5.655856 | 4.967976 | 728 | 349 | 11.633333 | 1.991111 | 17.975275 | 10.897639 | 10.15987 | 6.464724 | 4.79424 | 3.019061 | 0.599176 | 0.340551 | 0.211664 | 0.115442 | 0.069482 | 0.041357 | 2,188.8333 | 122.70041 | 5.089189 | 216 | 1.021654 | 10 | 4.222222 | 2.75 | 2.288889 | 1.159722 | 0.835102 | 0.661458 | 0.555052 | 0.3525 | 0.136211 | 0.3125 | 0.087963 | 0.058511 | 0.055827 | 0.028993 | 0.021413 | 0.016536 | 0.015001 | 0.011371 | 0.005448 | 0.608115 | 12,105 | 68.737541 | 117.18278 | 103.17579 | 0 | 0 | 15.652778 | 0 | 20 | 3 | 0 | 0 | 0 | 8 | 0 | 38 | 14 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,185.9551 | 2,277.1272 | 2,185.5059 | 2,620.0771 | 2,652.0305 | 1.87005 | 1.792048 | 1.870302 | 1.562205 | 1.544573 | 15 | 8 | 0.875 | 1.550836 | 23.354084 | 15.374212 | 16.52183 | 12.032324 | 9.543345 | 7.003097 | 22.104084 | 13.943309 | 14.494017 | 10.412811 | 8.013314 | 5.767252 | 0.736803 | 0.435728 | 0.301959 | 0.185943 | 0.116135 | 0.079003 | 3.95887 | 261.48462 | 25.89418 | 10.689099 | 10.400905 | 9.226182 | 0.609484 | 0.32902 | 0.156227 | 0.091945 | 70.805557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.6 | -1.666667 | 0.166667 | 546.14758 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 544.36664 | 49.186646 | 67.237328 | 91.222099 | 0 | 7.938765 | 5.448194 | 0 | 0 | 0 | 325.11453 | 34.805656 | 0 | 33.795429 | 0 | 0 | 65.23716 | 58.279034 | 155.02644 | 147.21666 | 10.746737 | 0 | 16.376654 | 0 | 24.663788 | 706 |
Brc1cc(cc(F)c1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | BACE_707 | 1 | Test | 7.259637 | 514.47119 | 2.6788 | 2 | 3 | 6 | 31 | 0 | 4 | 3 | 105.38 | 76.917999 | 124.519 | 56.132 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.0213 | 0 | 8.7529 | 0 | 0 | 23.346901 | 3.9011 | 0 | 0 | 0 | 11.3471 | 0 | 1.7933 | 0 | 8.7967 | 4.9694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.254299 | 34.681999 | 0 | 0 | 0 | 0 | 17.4499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3636 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0071 | 0 | 2.1882 | 0 | 0 | 3.8912 | 1.3004 | 0 | 0 | 0 | 1.8912 | 0 | 1.7933 | 0 | 8.7967 | 4.9694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.254299 | 17.341 | 0 | 0 | 0 | 0 | 17.4499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3636 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 166 | 376.09088 | 192 | 299.49857 | 50 | 20.284718 | 1.722222 | 1.923883 | 0.222032 | 2,882 | 6.197849 | 29.080379 | 24 | 2.927457 | 0.234488 | 18,626.842 | 123.32241 | 161.40506 | 65.916664 | 12,023 | 18,141.561 | 30.634756 | 13 | 12,107 | 27,300.029 | 185.93549 | 132 | 1,672 | 118 | 50.355408 | 6.010018 | 5.054104 | 755 | 363 | 11.709678 | 1.995838 | 18.406027 | 11.068357 | 10.347247 | 6.591474 | 4.871506 | 3.056503 | 0.593743 | 0.335405 | 0.206945 | 0.11172 | 0.066733 | 0.040217 | 2,380.6667 | 129.2809 | 5.179062 | 216 | 1.006214 | 10.5 | 4.444445 | 3.1875 | 2.4 | 1.215278 | 0.875918 | 0.777778 | 0.600151 | 0.3525 | 0.169268 | 0.318182 | 0.088889 | 0.06375 | 0.054545 | 0.029641 | 0.021364 | 0.018088 | 0.014638 | 0.011016 | 0.00651 | 0.620112 | 13,330 | 71.731262 | 123.32241 | 106.21724 | 0 | 0 | 16.652779 | 9 | 37 | 11 | 0 | 11 | 0 | 11 | 0 | 12 | 6 | 0 | 23 | 0 | 23 | 0 | 0 | 0 | 7 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,389.3779 | 2,471.8193 | 2,387.8818 | 2,865.5676 | 2,926.2222 | 1.878057 | 1.814526 | 1.878882 | 1.57565 | 1.546475 | 15 | 8 | 0.875 | 1.569284 | 24.224327 | 15.784896 | 17.039297 | 12.487666 | 10.162463 | 7.074574 | 22.974327 | 14.353992 | 15.011485 | 10.911406 | 8.470567 | 5.878012 | 0.741107 | 0.434969 | 0.30023 | 0.184939 | 0.116035 | 0.077342 | 3.996275 | 275.29041 | 26.818884 | 10.868204 | 10.160846 | 9.402358 | 0.612558 | 0.334767 | 0.15974 | 0.089745 | 76.472221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.580645 | -1.666667 | 0.166667 | 558.23022 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 556.44928 | 49.186646 | 71.510376 | 86.719269 | 0 | 7.938765 | 10.747543 | 0 | 0 | 17.775217 | 314.35239 | 18.41943 | 12.853045 | 51.570648 | 0 | 0 | 56.657166 | 58.279034 | 155.02644 | 136.07368 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 707 |
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_708 | 1 | Test | 7.251812 | 493.6543 | 2.7865 | 3 | 3 | 9 | 34 | 0 | 4 | 3 | 114.61 | 82.667999 | 132.63161 | 59.647999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.7064 | 0 | 14.0519 | 0 | 0 | 24.1474 | 4.1021 | 0 | 0 | 0 | 12.3956 | 0 | 1.8147 | 0 | 9.5331 | 5.0657 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7204 | 35.6082 | 8.6978 | 0 | 0 | 0 | 18.699699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3447 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9266 | 0 | 2.342 | 0 | 0 | 4.0246 | 1.3674 | 0 | 0 | 0 | 2.0659 | 0 | 1.8147 | 0 | 9.5331 | 5.0657 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7204 | 17.8041 | 8.6978 | 0 | 0 | 0 | 18.699699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3447 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 178 | 421.02368 | 205 | 340.46155 | 54 | 22.364161 | 1.74359 | 1.930481 | 0.211458 | 3,759 | 6.700535 | 31.477316 | 24 | 3.114122 | 0.231142 | 31,227.969 | 139.47717 | 182.86003 | 73.166664 | 15,529 | 23,581.309 | 38.131489 | 13 | 15,570 | 35,512.461 | 221.11765 | 157 | 2,180 | 168 | 55.338322 | 6.386976 | 5.101415 | 918 | 444 | 13.058824 | 2.179931 | 20.850523 | 12.57928 | 11.212022 | 7.06569 | 5.212173 | 3.343031 | 0.613251 | 0.349424 | 0.211548 | 0.112154 | 0.065977 | 0.03933 | 3,146.1667 | 156.19826 | 5.532546 | 216 | 1.048273 | 10.5 | 4.444445 | 3.3125 | 2.6 | 1.416667 | 0.977143 | 0.836806 | 0.686571 | 0.438125 | 0.222936 | 0.291667 | 0.083857 | 0.061343 | 0.052 | 0.028912 | 0.020357 | 0.017078 | 0.014608 | 0.010686 | 0.006557 | 0.580507 | 18,694 | 78.959984 | 139.47717 | 107.98194 | 0 | 0 | 19.027779 | 9 | 48 | 11 | 0 | 11 | 0 | 0 | 0 | 35 | 13 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,140.9182 | 3,210.822 | 3,140.1323 | 3,918.1831 | 4,044.2764 | 1.879859 | 1.833682 | 1.880187 | 1.528554 | 1.487568 | 17 | 9 | 0.888889 | 1.577146 | 25.345648 | 16.74555 | 17.22274 | 12.431615 | 10.153796 | 7.586525 | 25.095648 | 15.891997 | 15.936509 | 11.61684 | 9.123767 | 6.660981 | 0.738107 | 0.441444 | 0.300689 | 0.184394 | 0.115491 | 0.078364 | 4.250554 | 309.66574 | 29.003893 | 12.323178 | 11.164441 | 10.512357 | 0.597864 | 0.327195 | 0.162631 | 0.096035 | 82.222221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 36 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.529412 | -1.666667 | 0.166667 | 640.32819 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 638.54724 | 70.779007 | 71.510376 | 86.719269 | 9.751966 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 360.42386 | 28.171394 | 12.853045 | 51.570648 | 0 | 0 | 66.962891 | 32.09779 | 209.43065 | 169.89104 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 708 |
Brc1cc(ccc1OC(=O)NC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | BACE_723 | 1 | Test | 7.221849 | 540.4903 | 2.9718 | 4 | 3 | 8 | 33 | 0 | 4 | 3 | 117.69 | 80.000999 | 129.8329 | 58.780998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 7 | 4 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.2637 | 0 | 9.0628 | 0 | 0 | 27.172501 | 6.3382 | 0 | 0 | 0.3633 | 11.6555 | 0 | 0 | 0 | 0 | 4.9867 | 0 | 4.3705 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.368799 | 49.0853 | 7.0105 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3171 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4212 | 0 | 2.2657 | 0 | 0 | 3.8818 | 1.5846 | 0 | 0 | 0.3633 | 2.3311 | 0 | 0 | 0 | 0 | 4.9867 | 0 | 4.3705 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.368799 | 16.361799 | 7.0105 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3171 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 170 | 408.09088 | 195 | 334.49857 | 51 | 22.076477 | 1.775785 | 1.952253 | 0.212831 | 3,592 | 6.803031 | 30.960299 | 22 | 3.225028 | 0.243804 | 11,973.888 | 131.84387 | 176.89447 | 70.416664 | 14,890 | 23,027.771 | 39.711662 | 12 | 14,985 | 35,528.223 | 217.69698 | 154 | 2,102 | 171 | 47.804058 | 5.743613 | 5.016124 | 935 | 451 | 13.666667 | 2.323232 | 19.421907 | 11.72978 | 9.727759 | 6.6804 | 4.936245 | 3.087933 | 0.588543 | 0.335137 | 0.194555 | 0.11134 | 0.065817 | 0.038599 | 2,952.3333 | 150.88847 | 5.517108 | 216 | 1.00541 | 9.5 | 4 | 2.75 | 2.511111 | 1.215278 | 0.93551 | 0.626736 | 0.555052 | 0.3525 | 0.243751 | 0.271429 | 0.08 | 0.053922 | 0.053428 | 0.025857 | 0.021262 | 0.014575 | 0.013876 | 0.009792 | 0.007386 | 0.54414 | 18,367 | 75.302101 | 131.84387 | 114.33723 | 0 | 0 | 17.902779 | 11 | 67 | 13 | 0 | 0 | 0 | 13 | 0 | 72 | 24 | 0 | 0 | 0 | 31 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,912.7119 | 3,017.3267 | 2,912.4253 | 3,740.3 | 3,847.1914 | 1.857313 | 1.788164 | 1.857445 | 1.472406 | 1.438939 | 18 | 9 | 1 | 1.517249 | 25.422998 | 17.005423 | 16.994894 | 12.844142 | 10.48491 | 7.887197 | 24.172998 | 15.574519 | 14.967082 | 11.322261 | 8.818798 | 6.419045 | 0.732515 | 0.444986 | 0.299342 | 0.188704 | 0.117584 | 0.080238 | 4.263031 | 292.12793 | 28.844576 | 13.186842 | 11.913281 | 11.526329 | 0.591486 | 0.329212 | 0.162572 | 0.095592 | 79.555557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | 35 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.545455 | -1.666667 | 0.166667 | 595.05084 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 593.2699 | 49.506618 | 81.564728 | 94.621742 | 9.499695 | 7.938765 | 5.448194 | 0 | 0 | 0 | 346.47107 | 18.41943 | 9.499695 | 58.512768 | 0 | 0 | 54.931438 | 76.453125 | 165.98389 | 142.15147 | 25.847788 | 0 | 8.188327 | 0 | 35.062889 | 723 |
S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_728 | 1 | Test | 7.21467 | 521.68762 | 0.2428 | 3 | 3 | 9 | 36 | 0 | 4 | 3 | 112.9 | 88.834999 | 136.60899 | 62.669998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 5 | 0 | 0 | 7 | 3 | 0 | 0 | 1 | 5 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 24.2054 | 0 | 11.157 | 0 | 0 | 27.6348 | 4.0804 | 0 | 0 | 1.2197 | 10.9056 | 0 | 1.8092 | 0 | 0 | 5.0573 | 0 | 4.8972 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7012 | 51.816002 | 0 | 0 | 0 | 0 | 19.135401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3525 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8411 | 0 | 2.2314 | 0 | 0 | 3.9478 | 1.3601 | 0 | 0 | 1.2197 | 2.1811 | 0 | 1.8092 | 0 | 0 | 5.0573 | 0 | 4.8972 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7012 | 17.271999 | 0 | 0 | 0 | 0 | 19.135401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3525 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 188 | 450.02368 | 214 | 359.46155 | 55 | 23.462772 | 1.728 | 1.918884 | 0.206448 | 4,647 | 7.376191 | 33.35799 | 25 | 3.232464 | 0.243046 | 107,480.34 | 148.60126 | 199.11368 | 77.666664 | 19,130 | 29,237.924 | 47.51852 | 14 | 19,192 | 44,406.848 | 258.16666 | 183 | 2,706 | 196 | 58.078979 | 6.651353 | 5.10756 | 1,089 | 528 | 14.666667 | 2.537037 | 22.143417 | 13.085263 | 12.120365 | 7.274327 | 5.419334 | 3.317549 | 0.615095 | 0.344349 | 0.216435 | 0.113661 | 0.066905 | 0.03903 | 3,853.8333 | 180.98447 | 6.101546 | 216 | 1.033047 | 12 | 4.444445 | 3.375 | 2.648889 | 1.388889 | 1.139592 | 0.720486 | 0.669942 | 0.4425 | 0.289154 | 0.315789 | 0.079365 | 0.061364 | 0.049979 | 0.027233 | 0.023257 | 0.01441 | 0.015226 | 0.010793 | 0.007414 | 0.597416 | 25,769 | 83.142944 | 148.60126 | 113.58612 | 0 | 0 | 20.277779 | 24 | 88 | 22 | 0 | 17 | 0 | 0 | 0 | 44 | 16 | 0 | 28 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,875.0581 | 3,956.9749 | 3,874.2737 | 4,764.7085 | 4,929.8789 | 1.804447 | 1.761022 | 1.804726 | 1.484335 | 1.441817 | 19 | 10 | 0.9 | 1.508421 | 26.922998 | 17.584557 | 18.533466 | 12.555261 | 10.722618 | 7.604795 | 26.672998 | 16.731003 | 17.247234 | 11.740486 | 9.692589 | 6.679252 | 0.740917 | 0.44029 | 0.307986 | 0.183445 | 0.119662 | 0.078579 | 4.459353 | 328.57816 | 30.975285 | 13.196901 | 12.905435 | 11.354939 | 0.602017 | 0.315107 | 0.159126 | 0.088725 | 88.388885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36 | 38 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.5 | -1.666667 | 0.166667 | 683.41333 | -1.718616 | 0 | 0 | 0 | 0 | 0 | 0 | 685.13196 | 83.020203 | 67.237328 | 114.93381 | 0 | 7.938765 | 10.364537 | 0 | 0 | 17.775217 | 382.14346 | 14.919882 | 17.938335 | 58.091949 | 0 | 0 | 65.23716 | 27.648426 | 154.64345 | 237.21596 | 48.377659 | 6.176333 | 8.188327 | 7.98017 | 36.995682 | 728 |
S1(=O)(=O)CC(Cc2cc(OCCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_764 | 1 | Test | 7.124939 | 547.62567 | 1.9094 | 3 | 3 | 10 | 37 | 0 | 4 | 3 | 114.61 | 105.918 | 131.7211 | 59.375 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 6 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.9583 | 0 | 9.425901 | 0 | 0 | 23.061399 | 3.52 | 0 | 0 | 0 | 10.3876 | 0 | -1.999 | 0 | 9.1734 | 4.9289 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.5599 | 35.334599 | 7.7847 | 0 | 0 | 0 | 64.902 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5052 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9861 | 0 | 1.571 | 0 | 0 | 3.8436 | 1.1733 | 0 | 0 | 0 | 1.7313 | 0 | -0.9995 | 0 | 9.1734 | 4.9289 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.5599 | 17.667299 | 7.7847 | 0 | 0 | 0 | 16.2255 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5052 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 196 | 583.02368 | 223 | 430.46155 | 57 | 23.750454 | 1.70115 | 1.900096 | 0.205194 | 4,842 | 7.27027 | 33.88047 | 27 | 3.208397 | 0.230982 | 318,587.88 | 156.06239 | 205.19293 | 83.666664 | 19,882 | 35,571.383 | 46.828342 | 15 | 19,893 | 61,892.617 | 261.72974 | 184 | 2,876 | 179 | 80.01741 | 6.398695 | 5.685753 | 1,063 | 517 | 13.972973 | 2.353543 | 21.484417 | 12.792674 | 11.577199 | 7.247101 | 5.27687 | 3.345916 | 0.58066 | 0.328017 | 0.196224 | 0.109805 | 0.064352 | 0.038022 | 4,117.6665 | 188.28346 | 6.072877 | 216 | 0.984052 | 13 | 4.888889 | 3.5625 | 2.68 | 1.583333 | 1.181225 | 1.078125 | 0.772487 | 0.498125 | 0.289052 | 0.333333 | 0.082863 | 0.0625 | 0.050566 | 0.030449 | 0.021875 | 0.018588 | 0.013794 | 0.011321 | 0.007226 | 0.625289 | 26,086 | 86.530602 | 156.06239 | 117.11062 | 0 | 0 | 22.777779 | 9 | 48 | 11 | 0 | 68 | 0 | 0 | 0 | 35 | 13 | 0 | 144 | 0 | 0 | 0 | 0 | 0 | 40 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,046.3511 | 4,125.1558 | 4,041.9006 | 5,295.4971 | 5,553.8496 | 1.867973 | 1.827946 | 1.869395 | 1.461574 | 1.404744 | 18 | 9 | 1 | 1.566677 | 27.845648 | 17.891996 | 19.5334 | 13.004838 | 10.582065 | 7.761616 | 27.595648 | 17.038445 | 18.247169 | 12.190063 | 9.552034 | 6.836072 | 0.745828 | 0.436883 | 0.309274 | 0.184698 | 0.116488 | 0.077683 | 4.462686 | 345.39642 | 31.787863 | 12.840219 | 12.983869 | 11.031435 | 0.6111 | 0.313401 | 0.149171 | 0.085273 | 105.47222 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37 | 39 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.486486 | -1.666667 | 0.166667 | 652.92694 | 23.695816 | 0 | 0 | 0 | 0 | 0 | 0 | 629.23114 | 60.473282 | 71.510376 | 86.719269 | 31.666849 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 307.35806 | 28.171394 | 12.853045 | 51.570648 | 54.055416 | 0 | 56.657166 | 27.648426 | 176.55832 | 174.34039 | 36.498634 | 0 | 8.188327 | 0 | 26.385181 | 764 |
S1(=O)(=O)CC(Cc2cc(CC(OC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_769 | 1 | Test | 7.107905 | 561.65228 | 3.0917 | 3 | 3 | 10 | 38 | 0 | 5 | 3 | 114.61 | 107.751 | 138.3382 | 61.209999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.1054 | 0 | 9.4668 | 0 | 0 | 23.395599 | 2.6921 | 0 | 0 | 0 | 11.1525 | 0 | -2.1568 | 0 | 9.486301 | 4.9524 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7206 | 35.6511 | 7.4206 | 0 | 0 | 0 | 68.997101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5264 | 0 | 1.8934 | 0 | 0 | 3.8993 | 0.673 | 0 | 0 | 0 | 1.8587 | 0 | -1.0784 | 0 | 9.486301 | 4.9524 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7206 | 17.8255 | 7.4206 | 0 | 0 | 0 | 17.2493 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.512 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 202 | 589.02368 | 233 | 432.46155 | 62 | 24.15592 | 1.682657 | 1.88831 | 0.203464 | 5,058 | 7.194879 | 34.406773 | 28 | 3.090291 | 0.221806 | 1,036,145.9 | 164.39384 | 211.46487 | 85.666664 | 20,723 | 36,318.309 | 45.590027 | 16 | 20,686 | 62,016.77 | 266.21054 | 188 | 2,972 | 172 | 84.227684 | 6.568545 | 5.915428 | 1,048 | 511 | 13.447369 | 2.31856 | 22.35466 | 13.140748 | 11.994629 | 7.782544 | 5.673141 | 3.593772 | 0.588281 | 0.328519 | 0.196633 | 0.109613 | 0.065209 | 0.038232 | 4,296.5 | 191.42107 | 6.040752 | 216 | 0.985556 | 13.5 | 5.555556 | 3.9375 | 2.92 | 1.833333 | 1.324898 | 0.982639 | 0.785336 | 0.596875 | 0.433731 | 0.3375 | 0.091075 | 0.063508 | 0.050345 | 0.031609 | 0.022082 | 0.016655 | 0.015103 | 0.011938 | 0.009228 | 0.639813 | 26,843 | 90.43486 | 164.39384 | 120.07008 | 0 | 0 | 23.277779 | 9 | 52 | 11 | 0 | 62 | 0 | 0 | 0 | 41 | 15 | 0 | 134 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,284.9121 | 4,379.9004 | 4,280.1138 | 5,228.3159 | 5,414.8564 | 1.903398 | 1.856694 | 1.904936 | 1.59097 | 1.548357 | 17 | 9 | 0.888889 | 1.615848 | 28.715891 | 18.350721 | 19.787411 | 13.807958 | 11.11566 | 8.037843 | 28.465891 | 17.497169 | 18.501181 | 12.993183 | 10.085629 | 7.112299 | 0.749102 | 0.437429 | 0.303298 | 0.183003 | 0.115927 | 0.075663 | 4.445963 | 364.2746 | 32.77515 | 13.057057 | 11.962576 | 11.261765 | 0.612343 | 0.332649 | 0.157689 | 0.087522 | 107.30556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38 | 40 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.473684 | -1.666667 | 0.166667 | 679.22742 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 677.44647 | 67.02552 | 71.510376 | 96.723503 | 0 | 64.640434 | 10.364537 | 0 | 0 | 17.775217 | 351.18784 | 28.423664 | 12.853045 | 51.570648 | 54.055416 | 0 | 65.23716 | 21.714685 | 193.41629 | 179.90346 | 36.498634 | 0.980913 | 8.188327 | 0 | 26.385181 | 769 |
S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_825 | 1 | Test | 7 | 509.65369 | 1.7831 | 4 | 3 | 10 | 35 | 0 | 4 | 3 | 123.84 | 86.167999 | 134.40289 | 60.285 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.9247 | 0 | 13.0068 | 0 | 0 | 24.005699 | 4.023 | 0 | 0 | 0 | 12.092 | 0 | 1.8061 | 0 | 9.4944 | 5.0504 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7173 | 35.612301 | 16.6038 | 0 | 0 | 0 | 18.694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3675 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7312 | 0 | 2.1678 | 0 | 0 | 4.0009 | 1.341 | 0 | 0 | 0 | 2.0153 | 0 | 1.8061 | 0 | 9.4944 | 5.0504 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7173 | 17.806101 | 8.3019 | 0 | 0 | 0 | 18.694 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3675 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 182 | 457.02368 | 209 | 356.46155 | 55 | 23.057306 | 1.75 | 1.932434 | 0.208255 | 4,118 | 6.921009 | 32.322479 | 24 | 3.228445 | 0.232249 | 41,375.305 | 144.50557 | 190.37669 | 76.166664 | 16,972 | 26,684 | 41.426937 | 13 | 17,007 | 41,567.848 | 235.31429 | 166 | 2,426 | 193 | 58.310135 | 6.437613 | 5.124421 | 993 | 481 | 13.742857 | 2.26449 | 21.258772 | 12.569097 | 11.204821 | 7.149023 | 5.235111 | 3.31963 | 0.607394 | 0.339705 | 0.207497 | 0.111703 | 0.065439 | 0.0386 | 3,468 | 167.3912 | 5.701269 | 216 | 1.019116 | 10.5 | 4.444445 | 3.3125 | 2.6 | 1.416667 | 1.017959 | 0.883681 | 0.706979 | 0.438125 | 0.239465 | 0.283784 | 0.082305 | 0.060227 | 0.05098 | 0.028333 | 0.020359 | 0.016994 | 0.01414 | 0.010432 | 0.006652 | 0.567553 | 21,155 | 81.150192 | 144.50557 | 112.18905 | 0 | 0 | 20.027779 | 9 | 65 | 11 | 0 | 11 | 0 | 0 | 0 | 70 | 23 | 0 | 34 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,427.7292 | 3,500.0364 | 3,427.0342 | 4,418.7832 | 4,587.1665 | 1.875275 | 1.831455 | 1.875542 | 1.487411 | 1.441028 | 18 | 9 | 1 | 1.568455 | 26.052753 | 17.24555 | 17.576294 | 12.681615 | 10.344009 | 7.654069 | 25.802753 | 16.391996 | 16.290062 | 11.86684 | 9.31398 | 6.728525 | 0.737222 | 0.443027 | 0.301668 | 0.185419 | 0.116425 | 0.078239 | 4.351738 | 320.14188 | 29.989216 | 12.995293 | 11.792511 | 11.134818 | 0.595068 | 0.324309 | 0.160071 | 0.092874 | 85.722221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 37 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.514286 | -1.666667 | 0.166667 | 655.10828 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 653.32733 | 75.554832 | 71.510376 | 96.723503 | 9.751966 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 360.42386 | 38.175629 | 12.853045 | 51.570648 | 0 | 0 | 56.657166 | 27.648426 | 167.33708 | 231.51552 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 825 |
S1(=O)(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_849 | 0 | Test | 6.920819 | 451.57458 | 1.663 | 3 | 4 | 6 | 31 | 0 | 4 | 3 | 125.61 | 80.167999 | 118.5903 | 54.143002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.0014 | 0 | 8.5764 | 0 | 0 | 22.998199 | 3.7582 | 0 | 0 | 0 | 10.164 | 0 | 1.7822 | 0 | 8.7536 | 4.9493 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.131599 | 34.741699 | 0 | 0 | 0 | 0 | 17.542101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4031 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0005 | 0 | 2.1441 | 0 | 0 | 3.833 | 1.2527 | 0 | 0 | 0 | 1.694 | 0 | 1.7822 | 0 | 8.7536 | 4.9493 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.5658 | 17.370899 | 0 | 0 | 0 | 0 | 17.542101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4031 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 166 | 401.02368 | 192 | 318.46155 | 50 | 20.284718 | 1.722222 | 1.923883 | 0.222032 | 2,882 | 6.197849 | 29.080379 | 24 | 2.927457 | 0.234488 | 18,626.842 | 123.32241 | 161.40506 | 67.166664 | 12,023 | 19,246.154 | 30.634756 | 13 | 12,107 | 30,514.615 | 185.93549 | 132 | 1,672 | 118 | 55.765648 | 5.880018 | 5.104885 | 755 | 363 | 11.709678 | 1.995838 | 18.475275 | 11.102981 | 10.38455 | 6.62012 | 4.892614 | 3.065968 | 0.595977 | 0.336454 | 0.207691 | 0.112205 | 0.067022 | 0.040342 | 2,380.6667 | 129.2809 | 5.179062 | 216 | 1.009362 | 10.5 | 4.444445 | 3.1875 | 2.4 | 1.215278 | 0.875918 | 0.777778 | 0.600151 | 0.3525 | 0.169268 | 0.318182 | 0.088889 | 0.06375 | 0.054545 | 0.029641 | 0.021364 | 0.018088 | 0.014638 | 0.011016 | 0.00651 | 0.620112 | 13,330 | 71.731262 | 123.32241 | 98.423012 | 0 | 0 | 17.527779 | 9 | 48 | 11 | 0 | 11 | 0 | 0 | 0 | 35 | 13 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,406.7351 | 2,468.7727 | 2,405.8943 | 2,902.4773 | 2,974.7461 | 1.868171 | 1.816135 | 1.868611 | 1.561104 | 1.528076 | 15 | 8 | 0.875 | 1.569284 | 23.224327 | 15.207546 | 16.297716 | 11.72618 | 9.500597 | 6.803556 | 22.974327 | 14.353992 | 15.011485 | 10.911406 | 8.470567 | 5.878012 | 0.741107 | 0.434969 | 0.30023 | 0.184939 | 0.116035 | 0.077342 | 3.996275 | 275.29041 | 26.053049 | 10.37054 | 9.678012 | 8.715618 | 0.612558 | 0.334767 | 0.15974 | 0.089745 | 79.722221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.580645 | -1.666667 | 0.166667 | 556.85632 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 555.07538 | 49.186646 | 71.510376 | 111.29382 | 0 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 283.72177 | 34.805656 | 12.853045 | 51.570648 | 0 | 0 | 56.657166 | 27.648426 | 154.64345 | 141.13887 | 36.498634 | 0 | 16.376654 | 0 | 24.663788 | 849 |
S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_861 | 0 | Test | 6.886056 | 501.58209 | 3.8448 | 3 | 3 | 8 | 34 | 0 | 4 | 3 | 114.61 | 95.250999 | 124.254 | 55.796001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 5 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.9348 | 0 | 8.393601 | 0 | 0 | 26.1765 | 3.579 | 0 | 0 | 0 | 9.8177 | 0 | -2.7066 | 0 | 8.9895 | 4.9125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.3594 | 34.916 | 5.6082 | 0 | 0 | 0 | 44.6022 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4737 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9783 | 0 | 2.0984 | 0 | 0 | 3.7395 | 1.193 | 0 | 0 | 0 | 1.9635 | 0 | -1.3533 | 0 | 8.9895 | 4.9125 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.3594 | 17.458 | 5.6082 | 0 | 0 | 0 | 14.8674 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4737 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 182 | 519.02368 | 207 | 395.46155 | 52 | 21.958694 | 1.707113 | 1.907596 | 0.213401 | 3,772 | 6.723708 | 31.486404 | 26 | 3.035274 | 0.232181 | 77,522.805 | 139.67946 | 183.00464 | 76.166664 | 15,589 | 27,445.461 | 37.868511 | 14 | 15,634 | 46,781.23 | 221.88235 | 158 | 2,172 | 136 | 65.69857 | 5.699303 | 6.142545 | 880 | 426 | 12.529411 | 2.262976 | 19.769588 | 11.74892 | 10.794087 | 6.756291 | 5.035682 | 3.204634 | 0.581459 | 0.326359 | 0.196256 | 0.110759 | 0.06456 | 0.037702 | 3,161.8333 | 156.97607 | 5.632285 | 216 | 0.979077 | 12.5 | 4.444445 | 3.25 | 2.808889 | 1.458333 | 0.995918 | 0.786458 | 0.715545 | 0.586875 | 0.206305 | 0.347222 | 0.080808 | 0.0625 | 0.056178 | 0.028595 | 0.02165 | 0.017477 | 0.015555 | 0.013338 | 0.005429 | 0.643323 | 18,852 | 79.254684 | 139.67946 | 107.63405 | 0 | 0 | 20.527779 | 9 | 48 | 11 | 0 | 45 | 0 | 0 | 0 | 35 | 13 | 0 | 93 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,106.5847 | 3,191.1633 | 3,103.5535 | 4,076.4609 | 4,255.1689 | 1.894473 | 1.838066 | 1.895735 | 1.479281 | 1.429591 | 16 | 8 | 1 | 1.569029 | 25.56119 | 16.481314 | 18.327827 | 11.866446 | 9.967981 | 7.63224 | 25.31119 | 15.62776 | 17.041595 | 11.05167 | 8.937952 | 6.706697 | 0.744447 | 0.434104 | 0.309847 | 0.181175 | 0.114589 | 0.078902 | 4.22005 | 310.48477 | 28.888025 | 11.375455 | 11.954025 | 9.665131 | 0.61334 | 0.310296 | 0.153693 | 0.094579 | 94.805557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 36 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.529412 | -1.666667 | 0.166667 | 596.08521 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 594.30432 | 49.186646 | 80.09037 | 86.719269 | 9.751966 | 7.938765 | 63.804966 | 0 | 0 | 0 | 298.59323 | 31.272474 | 9.751966 | 33.795429 | 0 | 54.055416 | 65.23716 | 27.648426 | 159.3278 | 142.15147 | 35.883648 | 0 | 8.188327 | 0 | 28.773094 | 861 |
S1(=O)(=O)CC(Cc2cc(CCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_862 | 0 | Test | 6.886056 | 477.65491 | 3.329 | 2 | 3 | 8 | 33 | 0 | 4 | 3 | 105.38 | 79.167999 | 131.1394 | 59.011002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.8972 | 0 | 14.9107 | 0 | 0 | 24.7432 | 4.3001 | 0 | 0 | 0 | 13.9961 | 0 | 1.8295 | 0 | 9.8175 | 5.1046 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.786301 | 35.7085 | 0 | 0 | 0 | 0 | 18.9489 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2984 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9743 | 0 | 2.4851 | 0 | 0 | 4.1239 | 1.4334 | 0 | 0 | 0 | 2.3327 | 0 | 1.8295 | 0 | 9.8175 | 5.1046 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.786301 | 17.8543 | 0 | 0 | 0 | 0 | 18.9489 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2984 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 174 | 385.02368 | 201 | 312.46155 | 53 | 21.671013 | 1.736842 | 1.928413 | 0.214813 | 3,434 | 6.503788 | 30.650995 | 24 | 3.048203 | 0.230991 | 24,833.273 | 134.31648 | 175.51378 | 70.166664 | 14,226 | 21,017.77 | 34.920109 | 13 | 14,277 | 30,909.23 | 208.12122 | 149 | 1,951 | 143 | 51.368774 | 6.363022 | 5.062539 | 845 | 408 | 12.363636 | 2.170799 | 20.442276 | 12.440034 | 11.274548 | 7.246969 | 5.448007 | 3.460732 | 0.619463 | 0.35543 | 0.216818 | 0.116887 | 0.069846 | 0.041696 | 2,858.3333 | 146.0843 | 5.393559 | 216 | 1.066289 | 10.5 | 4.444445 | 3.3125 | 2.6 | 1.361111 | 0.915918 | 0.809028 | 0.686571 | 0.418125 | 0.181614 | 0.3 | 0.08547 | 0.0625 | 0.053061 | 0.02896 | 0.020354 | 0.017588 | 0.014925 | 0.010721 | 0.005859 | 0.593579 | 16,592 | 76.695442 | 134.31648 | 104.07369 | 0 | 0 | 18.027779 | 9 | 37 | 11 | 0 | 11 | 0 | 0 | 0 | 12 | 6 | 0 | 23 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,898.6072 | 2,968.2439 | 2,897.6909 | 3,401.6975 | 3,471.699 | 1.86831 | 1.818962 | 1.86873 | 1.596615 | 1.568509 | 16 | 8 | 1 | 1.580992 | 24.63854 | 16.24555 | 16.869186 | 12.162612 | 10.058274 | 7.435853 | 24.38854 | 15.391997 | 15.582956 | 11.347837 | 9.028245 | 6.510309 | 0.739047 | 0.439771 | 0.299672 | 0.18303 | 0.115747 | 0.078437 | 4.154768 | 298.83441 | 28.019377 | 11.661364 | 10.526099 | 9.901338 | 0.60083 | 0.331213 | 0.166789 | 0.096479 | 78.722221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | 35 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.545455 | -1.666667 | 0.166667 | 625.48431 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 623.70343 | 68.106056 | 71.510376 | 86.719269 | 0 | 10.58502 | 10.364537 | 0 | 0 | 17.775217 | 360.42386 | 18.41943 | 12.853045 | 51.570648 | 0 | 0 | 79.992249 | 25.879009 | 231.34554 | 136.07368 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 862 |
S1(=O)(=O)CC(Cc2cc(CCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_863 | 0 | Test | 6.886056 | 531.62628 | 3.5845 | 2 | 3 | 9 | 36 | 0 | 4 | 3 | 105.38 | 102.418 | 131.9227 | 58.737999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 6 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.9733 | 0 | 10.1272 | 0 | 0 | 23.370701 | 3.594 | 0 | 0 | 0 | 11.2999 | 0 | -1.9089 | 0 | 9.3486 | 4.9441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.595501 | 35.3876 | 0 | 0 | 0 | 0 | 66.554497 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4892 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9911 | 0 | 1.6879 | 0 | 0 | 3.8951 | 1.198 | 0 | 0 | 0 | 1.8833 | 0 | -0.9544 | 0 | 9.3486 | 4.9441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.595501 | 17.6938 | 0 | 0 | 0 | 0 | 16.638599 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.4892 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 192 | 547.02368 | 219 | 402.46155 | 56 | 23.057306 | 1.694118 | 1.897393 | 0.208255 | 4,415 | 7.007937 | 33.009712 | 27 | 3.09761 | 0.22837 | 278,507.81 | 151.29852 | 197.35229 | 80.666664 | 18,159 | 31,834.385 | 42.546295 | 15 | 18,168 | 54,423.691 | 245.27777 | 173 | 2,602 | 156 | 78.097214 | 6.378328 | 5.66022 | 984 | 478 | 13.277778 | 2.277778 | 21.076168 | 12.653428 | 11.639726 | 7.405442 | 5.455075 | 3.510013 | 0.585449 | 0.332985 | 0.200685 | 0.11393 | 0.067347 | 0.039438 | 3,727.8333 | 175.06723 | 5.833211 | 216 | 0.998955 | 13 | 4.888889 | 3.4375 | 2.84 | 1.638889 | 1.223674 | 0.923611 | 0.760645 | 0.498125 | 0.363534 | 0.342105 | 0.084291 | 0.061384 | 0.054615 | 0.030922 | 0.022661 | 0.016793 | 0.015523 | 0.011069 | 0.009088 | 0.639365 | 22,907 | 84.489075 | 151.29852 | 113.20237 | 0 | 0 | 21.777779 | 9 | 37 | 11 | 0 | 62 | 0 | 0 | 0 | 12 | 6 | 0 | 119 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,733.7903 | 3,825.2803 | 3,729.1702 | 4,496.3301 | 4,644.7622 | 1.870052 | 1.81971 | 1.871685 | 1.576099 | 1.537107 | 17 | 9 | 0.888889 | 1.584562 | 27.13854 | 17.391996 | 19.179848 | 12.768274 | 10.305892 | 7.801667 | 26.88854 | 16.538445 | 17.893616 | 11.9535 | 9.275862 | 6.876124 | 0.746904 | 0.435222 | 0.308511 | 0.1839 | 0.114517 | 0.07726 | 4.355087 | 335.62927 | 30.801222 | 12.196161 | 12.336887 | 10.434907 | 0.614187 | 0.314669 | 0.149439 | 0.089618 | 101.97222 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36 | 38 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.5 | -1.666667 | 0.166667 | 638.08313 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 636.30219 | 57.800331 | 71.510376 | 86.719269 | 0 | 64.640434 | 10.364537 | 0 | 0 | 17.775217 | 329.27295 | 18.41943 | 12.853045 | 51.570648 | 54.055416 | 0 | 65.23716 | 25.879009 | 202.92258 | 136.07368 | 36.498634 | 0 | 8.188327 | 0 | 26.385181 | 863 |
Brc1cc(ccc1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | BACE_877 | 0 | Test | 6.853872 | 496.4808 | 2.4733 | 2 | 3 | 6 | 30 | 0 | 4 | 3 | 105.38 | 69.250999 | 124.3026 | 56.223 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.1229 | 0 | 9.3755 | 0 | 0 | 28.163 | 4.3823 | 0 | 0 | 0 | 12.724 | 0 | 1.8321 | 0 | 9.2597 | 5.063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.372499 | 34.869099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2454 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.041 | 0 | 2.3439 | 0 | 0 | 4.0233 | 1.4608 | 0 | 0 | 0 | 2.5448 | 0 | 1.8321 | 0 | 9.2597 | 5.063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.372499 | 17.4345 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2454 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 320.09088 | 184 | 264.49857 | 47 | 19.879253 | 1.747573 | 1.93991 | 0.224285 | 2,653 | 6.098851 | 28.348991 | 23 | 2.932915 | 0.238666 | 7,093.9561 | 117.18278 | 154.68385 | 62.416668 | 11,112 | 15,653.447 | 29.191111 | 12 | 11,222 | 22,180.529 | 176.86667 | 125 | 1,556 | 122 | 39.664127 | 5.675856 | 4.943285 | 728 | 349 | 11.633333 | 1.991111 | 18.105412 | 10.962708 | 10.229972 | 6.517494 | 4.814477 | 3.045054 | 0.603514 | 0.342585 | 0.213124 | 0.116384 | 0.069775 | 0.041713 | 2,188.8333 | 122.70041 | 5.089189 | 216 | 1.027754 | 10 | 4.222222 | 2.75 | 2.288889 | 1.159722 | 0.835102 | 0.661458 | 0.555052 | 0.3525 | 0.136211 | 0.3125 | 0.087963 | 0.058511 | 0.055827 | 0.028993 | 0.021413 | 0.016536 | 0.015001 | 0.011371 | 0.005448 | 0.608115 | 12,105 | 68.737541 | 117.18278 | 102.88712 | 0 | 0 | 15.402778 | 9 | 37 | 11 | 0 | 0 | 0 | 11 | 0 | 12 | 6 | 0 | 0 | 0 | 23 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,201.5623 | 2,281.6929 | 2,201.1111 | 2,606.7927 | 2,642.6516 | 1.855135 | 1.789011 | 1.855379 | 1.5671 | 1.545628 | 15 | 8 | 0.875 | 1.550836 | 23.354084 | 15.374212 | 16.52183 | 12.032324 | 9.543345 | 7.003097 | 22.104084 | 13.943309 | 14.494017 | 10.412811 | 8.013314 | 5.767252 | 0.736803 | 0.435728 | 0.301959 | 0.185943 | 0.116135 | 0.079003 | 3.95887 | 261.48462 | 25.89418 | 10.689099 | 10.400905 | 9.226182 | 0.609484 | 0.32902 | 0.156227 | 0.091945 | 68.805557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.6 | -1.666667 | 0.166667 | 554.11694 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 552.336 | 49.186646 | 80.09037 | 86.719269 | 0 | 7.938765 | 5.067369 | 0 | 0 | 0 | 325.11453 | 31.272474 | 0 | 33.795429 | 0 | 0 | 65.23716 | 58.279034 | 159.71082 | 142.15147 | 30.81846 | 0 | 8.188327 | 0 | 24.663788 | 877 |
S1(=O)(=O)CC(Cc2cc(CCCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | BACE_884 | 0 | Test | 6.823909 | 460.6492 | 3.8527 | 3 | 3 | 9 | 32 | 0 | 4 | 3 | 99.589996 | 73.084 | 128.0426 | 58.388 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 7 | 0 | 0 | 7 | 4 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.7168 | 0 | 19.005501 | 0 | 0 | 29.0173 | 6.8985 | 0 | 0 | 0 | 13.8095 | 0 | 0 | 0 | 0 | 5.1321 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.846001 | 35.708698 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2102 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9056 | 0 | 2.7151 | 0 | 0 | 4.1453 | 1.7246 | 0 | 0 | 0 | 2.7619 | 0 | 0 | 0 | 0 | 5.1321 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.423 | 17.854401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2102 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 164 | 341.02368 | 188 | 279.46155 | 49 | 21.671013 | 1.802817 | 1.968396 | 0.214813 | 3,233 | 6.518145 | 30.055418 | 21 | 3.117537 | 0.239381 | 4,040.7251 | 126.65955 | 169.17551 | 67.166664 | 13,436 | 19,103.846 | 35.761719 | 11 | 13,532 | 27,237.539 | 202.0625 | 143 | 1,890 | 158 | 43.156933 | 5.764309 | 4.969789 | 858 | 413 | 12.90625 | 2.162109 | 19.79598 | 12.462693 | 10.390083 | 7.220904 | 5.364551 | 3.449169 | 0.618624 | 0.36655 | 0.21646 | 0.124498 | 0.073487 | 0.04422 | 2,697.8333 | 142.06218 | 5.326795 | 216 | 1.099649 | 8.5 | 3.777778 | 2.625 | 2.271111 | 1.1875 | 0.854694 | 0.657986 | 0.592089 | 0.348125 | 0.161004 | 0.25 | 0.078704 | 0.053571 | 0.050469 | 0.026389 | 0.019425 | 0.014954 | 0.014441 | 0.009409 | 0.005552 | 0.517362 | 15,714 | 72.758942 | 126.65955 | 102.22839 | 0 | 0 | 17.027779 | 0 | 20 | 3 | 0 | 0 | 0 | 0 | 0 | 38 | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,728.3318 | 2,807.2871 | 2,728.5032 | 3,175.9631 | 3,212.6206 | 1.825652 | 1.765986 | 1.825547 | 1.56678 | 1.55203 | 17 | 9 | 0.888889 | 1.54097 | 23.552753 | 16.034225 | 15.64642 | 11.678977 | 9.626084 | 7.24038 | 23.302753 | 15.180673 | 14.360188 | 10.864202 | 8.596055 | 6.314837 | 0.728211 | 0.44649 | 0.299171 | 0.187314 | 0.117754 | 0.080959 | 4.191269 | 280.79681 | 27.093573 | 12.457381 | 11.199826 | 10.547342 | 0.58497 | 0.32487 | 0.165658 | 0.099145 | 72.638885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 34 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.5625 | -1.666667 | 0.166667 | 613.40173 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 611.62079 | 60.557655 | 74.785728 | 91.222099 | 0 | 10.58502 | 5.065188 | 0 | 0 | 0 | 371.18604 | 34.805656 | 0 | 33.795429 | 0 | 0 | 78.266518 | 36.184734 | 231.34554 | 147.21666 | 10.746737 | 0 | 16.376654 | 0 | 24.663788 | 884 |
S1(=O)(=O)CC(Cc2cc(CCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | BACE_913 | 0 | Test | 6.721246 | 446.62259 | 3.3965 | 3 | 3 | 8 | 31 | 0 | 4 | 3 | 99.589996 | 71.584 | 123.4416 | 56.553001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 6 | 0 | 0 | 7 | 4 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5716 | 0 | 15.43 | 0 | 0 | 28.7477 | 6.8325 | 0 | 0 | 0 | 13.5749 | 0 | 0 | 0 | 0 | 5.1064 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.478199 | 35.479698 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2178 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8572 | 0 | 2.5717 | 0 | 0 | 4.1068 | 1.7081 | 0 | 0 | 0 | 2.715 | 0 | 0 | 0 | 0 | 5.1064 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.2391 | 17.739799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2178 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 337.02368 | 184 | 275.46155 | 48 | 20.977865 | 1.797102 | 1.967385 | 0.218333 | 2,932 | 6.305377 | 29.20475 | 21 | 3.05034 | 0.238768 | 3,491.9856 | 121.70055 | 161.87166 | 65.166664 | 12,225 | 17,626.309 | 32.703434 | 11 | 12,327 | 25,526.615 | 189.16129 | 135 | 1,679 | 135 | 42.593029 | 5.725454 | 4.962163 | 787 | 378 | 12.193548 | 2.135276 | 19.088875 | 11.962693 | 10.03653 | 6.940574 | 5.266661 | 3.317367 | 0.61577 | 0.362506 | 0.213543 | 0.121764 | 0.073148 | 0.04365 | 2,431.3333 | 132.03232 | 5.158798 | 216 | 1.087518 | 8.5 | 3.777778 | 2.625 | 2.271111 | 1.131944 | 0.834286 | 0.630208 | 0.592089 | 0.328125 | 0.119682 | 0.257576 | 0.080378 | 0.054688 | 0.051616 | 0.026324 | 0.020348 | 0.015005 | 0.014802 | 0.009375 | 0.004603 | 0.530113 | 13,793 | 70.536644 | 121.70055 | 99.228394 | 0 | 0 | 16.527779 | 0 | 20 | 3 | 0 | 0 | 0 | 0 | 0 | 38 | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,458.009 | 2,533.7217 | 2,458.1726 | 2,886.7791 | 2,921.5986 | 1.843311 | 1.779741 | 1.843198 | 1.568725 | 1.55313 | 16 | 8 | 1 | 1.547909 | 22.845648 | 15.534225 | 15.292866 | 11.409975 | 9.530562 | 7.096043 | 22.595648 | 14.680673 | 14.006635 | 10.595201 | 8.500533 | 6.170499 | 0.728892 | 0.444869 | 0.298014 | 0.185881 | 0.118063 | 0.081191 | 4.092471 | 270.39709 | 26.110826 | 11.764045 | 10.531884 | 9.908675 | 0.587711 | 0.329072 | 0.170128 | 0.099563 | 71.138885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.580645 | -1.666667 | 0.166667 | 587.03748 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 585.25653 | 56.108295 | 74.785728 | 91.222099 | 0 | 10.58502 | 5.065188 | 0 | 0 | 0 | 349.27115 | 34.805656 | 0 | 33.795429 | 0 | 0 | 78.266518 | 31.735371 | 209.43065 | 147.21666 | 10.746737 | 0 | 16.376654 | 0 | 24.663788 | 913 |
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | BACE_968 | 0 | Test | 6.522879 | 483.439 | 2.7463 | 3 | 3 | 6 | 29 | 0 | 4 | 3 | 99.589996 | 69.334 | 116.8212 | 53.674 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 7 | 4 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.705401 | 0 | 9.0879 | 0 | 0 | 26.859699 | 6.3944 | 0 | 0 | 0 | 11.3295 | 0 | 0 | 0 | 0 | 4.9712 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30.396299 | 34.453098 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.283 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8527 | 0 | 2.272 | 0 | 0 | 3.8371 | 1.5986 | 0 | 0 | 0 | 2.2659 | 0 | 0 | 0 | 0 | 4.9712 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.1981 | 17.226601 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.283 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 152 | 328.09088 | 175 | 262.49857 | 45 | 19.591572 | 1.784615 | 1.965156 | 0.225926 | 2,422 | 5.965517 | 27.581793 | 21 | 2.927837 | 0.24148 | 2,796.0464 | 111.20231 | 147.84195 | 60.916668 | 10,182 | 14,971.433 | 28.109394 | 11 | 10,309 | 22,195.932 | 167.03448 | 118 | 1,422 | 114 | 42.021587 | 5.6137 | 4.953727 | 699 | 334 | 11.517241 | 1.947681 | 17.052626 | 10.591015 | 9.109229 | 6.289422 | 4.708634 | 2.933819 | 0.588022 | 0.341646 | 0.202427 | 0.116471 | 0.070278 | 0.041912 | 1,990.3334 | 115.29482 | 4.899945 | 216 | 1.024937 | 8.5 | 3.777778 | 2.5 | 2.151111 | 1.041667 | 0.794286 | 0.598958 | 0.505669 | 0.2625 | 0.107336 | 0.274194 | 0.083951 | 0.055556 | 0.055157 | 0.027412 | 0.020902 | 0.015358 | 0.014448 | 0.009375 | 0.005111 | 0.556352 | 10,823 | 65.702438 | 111.20231 | 101.37194 | 0 | 0 | 15.152778 | 0 | 20 | 3 | 0 | 0 | 0 | 8 | 0 | 38 | 14 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,986.1631 | 2,074.4771 | 1,985.7205 | 2,392.6487 | 2,419.7119 | 1.867273 | 1.784057 | 1.867553 | 1.553918 | 1.538627 | 15 | 8 | 0.875 | 1.542836 | 22.431435 | 15.073571 | 15.462976 | 11.790949 | 9.40385 | 6.84486 | 21.181435 | 13.642668 | 13.435164 | 10.171436 | 7.87382 | 5.609016 | 0.730394 | 0.440086 | 0.298559 | 0.18836 | 0.11752 | 0.080129 | 3.926722 | 247.93672 | 24.912706 | 10.9327 | 10.173179 | 9.391832 | 0.599343 | 0.332361 | 0.161738 | 0.094252 | 68.888885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.62069 | -1.666667 | 0.166667 | 519.78333 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 518.00238 | 37.188885 | 74.785728 | 91.222099 | 0 | 7.938765 | 5.448194 | 0 | 0 | 0 | 303.19965 | 34.805656 | 0 | 33.795429 | 0 | 0 | 54.931438 | 64.135391 | 133.11156 | 147.21666 | 10.746737 | 0 | 16.376654 | 0 | 24.663788 | 968 |
S1(=O)(=O)CC(Cc2cc(F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_989 | 0 | Test | 6.455932 | 435.5752 | 1.9304 | 2 | 3 | 6 | 30 | 0 | 4 | 3 | 105.38 | 74.500999 | 116.8962 | 53.506001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 7 | 3 | 0 | 0 | 0 | 5 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.0529 | 0 | 8.9411 | 0 | 0 | 26.9107 | 4.0473 | 0 | 0 | 0 | 10.4256 | 0 | 1.8053 | 0 | 8.9316 | 4.9982 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.290501 | 34.739498 | 0 | 0 | 0 | 0 | 17.539101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3274 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0176 | 0 | 2.2353 | 0 | 0 | 3.8444 | 1.3491 | 0 | 0 | 0 | 2.0851 | 0 | 1.8053 | 0 | 8.9316 | 4.9982 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.290501 | 17.369699 | 0 | 0 | 0 | 0 | 17.539101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3274 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 369.02368 | 184 | 291.46155 | 47 | 19.879253 | 1.747573 | 1.93991 | 0.224285 | 2,653 | 6.098851 | 28.348991 | 23 | 2.932915 | 0.238666 | 7,093.9561 | 117.18278 | 154.68385 | 64.166664 | 11,112 | 17,197.076 | 29.191111 | 12 | 11,222 | 26,542.309 | 176.86667 | 125 | 1,556 | 122 | 48.372108 | 5.779184 | 5.025316 | 728 | 349 | 11.633333 | 1.991111 | 18.105412 | 10.962708 | 10.229972 | 6.517494 | 4.814477 | 3.045054 | 0.603514 | 0.342585 | 0.213124 | 0.116384 | 0.069775 | 0.041713 | 2,188.8333 | 122.70041 | 5.089189 | 216 | 1.027754 | 10 | 4.222222 | 2.75 | 2.288889 | 1.159722 | 0.835102 | 0.661458 | 0.555052 | 0.3525 | 0.136211 | 0.3125 | 0.087963 | 0.058511 | 0.055827 | 0.028993 | 0.021413 | 0.016536 | 0.015001 | 0.011371 | 0.005448 | 0.608115 | 12,105 | 68.737541 | 117.18278 | 95.381561 | 0 | 0 | 16.527779 | 9 | 37 | 11 | 0 | 11 | 0 | 0 | 0 | 12 | 6 | 0 | 23 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,207.1741 | 2,275.8638 | 2,206.3308 | 2,655.4375 | 2,712.0476 | 1.855674 | 1.792667 | 1.856148 | 1.547181 | 1.519648 | 15 | 8 | 0.875 | 1.550836 | 22.354084 | 14.796863 | 15.780248 | 11.227586 | 9.043345 | 6.692795 | 22.104084 | 13.943309 | 14.494017 | 10.412811 | 8.013314 | 5.767252 | 0.736803 | 0.435728 | 0.301959 | 0.185943 | 0.116135 | 0.079003 | 3.95887 | 261.48462 | 25.071398 | 10.148945 | 9.862498 | 8.481608 | 0.609484 | 0.32902 | 0.156227 | 0.091945 | 74.055557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.6 | -1.666667 | 0.166667 | 546.55872 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 544.77783 | 49.186646 | 80.09037 | 86.719269 | 0 | 7.938765 | 10.364537 | 0 | 0 | 17.775217 | 294.48395 | 31.272474 | 0 | 51.570648 | 0 | 0 | 65.23716 | 27.648426 | 159.3278 | 142.15147 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 989 |
S1(=O)(=O)CC(Cc2cc(CC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | BACE_995 | 0 | Test | 6.431799 | 432.5961 | 2.9403 | 3 | 3 | 7 | 30 | 0 | 4 | 3 | 99.589996 | 70.084 | 118.8406 | 54.717999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 5 | 0 | 0 | 7 | 4 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.3431 | 0 | 12.152 | 0 | 0 | 28.4049 | 6.7536 | 0 | 0 | 0 | 13.2573 | 0 | 0 | 0 | 0 | 5.0763 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32.011398 | 35.211102 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2267 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.781 | 0 | 2.4304 | 0 | 0 | 4.0578 | 1.6884 | 0 | 0 | 0 | 2.6515 | 0 | 0 | 0 | 0 | 5.0763 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.005699 | 17.605499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2267 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 156 | 333.02368 | 180 | 271.46155 | 47 | 20.284718 | 1.791045 | 1.966307 | 0.222032 | 2,662 | 6.11954 | 28.377731 | 21 | 2.932915 | 0.239368 | 3,096.7415 | 116.57841 | 154.75363 | 63.166668 | 11,142 | 16,303.923 | 30.328888 | 11 | 11,254 | 24,002 | 177.46666 | 126 | 1,544 | 118 | 41.892265 | 5.679132 | 4.953057 | 728 | 349 | 11.633333 | 1.991111 | 18.381767 | 11.462693 | 9.640083 | 6.802137 | 5.080265 | 3.172783 | 0.612726 | 0.358209 | 0.209567 | 0.121467 | 0.072575 | 0.043463 | 2,195.8333 | 123.09281 | 5.018936 | 216 | 1.074627 | 8.5 | 3.777778 | 2.625 | 2.191111 | 1.104167 | 0.794286 | 0.630208 | 0.567397 | 0.278125 | 0.107336 | 0.265625 | 0.082126 | 0.055851 | 0.052169 | 0.027604 | 0.020366 | 0.015371 | 0.014932 | 0.008691 | 0.004879 | 0.542735 | 12,173 | 68.210373 | 116.57841 | 96.228394 | 0 | 0 | 16.027779 | 0 | 20 | 3 | 0 | 0 | 0 | 0 | 0 | 38 | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,218.686 | 2,291.1565 | 2,218.8423 | 2,628.5947 | 2,661.5764 | 1.852814 | 1.785662 | 1.852694 | 1.563728 | 1.547324 | 15 | 8 | 0.875 | 1.549025 | 22.13854 | 15.034225 | 14.912439 | 11.274886 | 9.326438 | 6.797227 | 21.88854 | 14.180673 | 13.626208 | 10.460112 | 8.296409 | 5.871684 | 0.729618 | 0.443146 | 0.296222 | 0.186788 | 0.11852 | 0.080434 | 4.001986 | 259.53958 | 25.129112 | 11.081686 | 9.9 | 9.282431 | 0.592857 | 0.335591 | 0.168875 | 0.095705 | 69.638885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 32 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.6 | -1.666667 | 0.166667 | 560.67322 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 558.89227 | 51.658932 | 74.785728 | 91.222099 | 0 | 10.58502 | 5.065188 | 0 | 0 | 0 | 327.35626 | 34.805656 | 0 | 33.795429 | 0 | 0 | 73.817162 | 31.735371 | 187.51576 | 147.21666 | 10.746737 | 0 | 16.376654 | 0 | 24.663788 | 995 |
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | BACE_1057 | 0 | Test | 6.21467 | 481.46609 | 3.2199 | 2 | 2 | 6 | 29 | 0 | 4 | 3 | 79.360001 | 65.584 | 119.6022 | 54.872002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 4 | 0 | 0 | 8 | 3 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.1238 | 0 | 9.4507 | 0 | 0 | 31.820801 | 4.4533 | 0 | 0 | 0 | 11.0949 | 0 | 1.8384 | 0 | 0 | 5.0658 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.2967 | 34.709499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2196 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0413 | 0 | 2.3627 | 0 | 0 | 3.9776 | 1.4844 | 0 | 0 | 0 | 2.7737 | 0 | 1.8384 | 0 | 0 | 5.0658 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.2967 | 17.3547 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2196 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 154 | 304.09088 | 176 | 245.49858 | 44 | 19.473787 | 1.77551 | 1.95719 | 0.226608 | 2,406 | 5.926108 | 27.537294 | 22 | 2.901807 | 0.239538 | 3,300.3975 | 111.60667 | 147.68721 | 59.916668 | 10,123 | 13,971.438 | 27.381689 | 11 | 10,253 | 19,449.908 | 165.93103 | 117 | 1,419 | 105 | 35.985195 | 5.64174 | 4.904941 | 669 | 320 | 11.034483 | 1.831153 | 17.605412 | 10.757366 | 10.004027 | 6.341661 | 4.780804 | 2.954831 | 0.607083 | 0.347012 | 0.217479 | 0.119654 | 0.071355 | 0.042824 | 1,996.6666 | 115.66169 | 4.971722 | 216 | 1.041035 | 9.5 | 3.555556 | 2.6875 | 2.097778 | 1.104167 | 0.755102 | 0.605903 | 0.443941 | 0.316875 | 0.128048 | 0.306452 | 0.077295 | 0.06108 | 0.052444 | 0.028312 | 0.019871 | 0.015945 | 0.013057 | 0.011736 | 0.005335 | 0.586191 | 10,661 | 65.987938 | 111.60667 | 100.13434 | 0 | 0 | 14.652778 | 0 | 11 | 3 | 0 | 0 | 0 | 8 | 0 | 12 | 6 | 0 | 0 | 0 | 23 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,998.9131 | 2,075.041 | 1,998.4644 | 2,367.8926 | 2,397.3137 | 1.850175 | 1.782199 | 1.850433 | 1.559287 | 1.538532 | 14 | 7 | 1 | 1.549031 | 22.483841 | 14.963529 | 16.100901 | 11.090182 | 9.481473 | 6.69185 | 21.233841 | 13.532625 | 13.998174 | 9.75103 | 7.913986 | 5.434379 | 0.732201 | 0.436536 | 0.304308 | 0.183982 | 0.118119 | 0.078759 | 3.905012 | 249.00159 | 24.912706 | 10.475119 | 10.627492 | 8.998743 | 0.604064 | 0.319875 | 0.159608 | 0.092812 | 65.138885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 31 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.62069 | -1.666667 | 0.166667 | 535.84998 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 534.06903 | 49.186646 | 75.817322 | 66.647545 | 0 | 7.938765 | 0.383005 | 0 | 0 | 0 | 335.87671 | 18.41943 | 0 | 33.795429 | 0 | 0 | 104.44776 | 27.648426 | 155.02644 | 152.91364 | 10.746737 | 0 | 8.188327 | 0 | 24.663788 | 1,057 |
S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_1066 | 0 | Test | 6.173925 | 460.6492 | 3.3276 | 3 | 2 | 9 | 32 | 0 | 4 | 3 | 88.589996 | 71.334 | 127.7148 | 58.388 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 6 | 0 | 0 | 8 | 3 | 0 | 0 | 0 | 4 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.937 | 0 | 15.2051 | 0 | 0 | 33.256199 | 4.6543 | 0 | 0 | 0 | 11.6944 | 0 | 1.8599 | 0 | 0 | 5.1621 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7628 | 35.6357 | 8.93 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2007 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9842 | 0 | 2.5342 | 0 | 0 | 4.157 | 1.5514 | 0 | 0 | 0 | 2.9236 | 0 | 1.8599 | 0 | 0 | 5.1621 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7628 | 17.817801 | 8.93 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2007 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 166 | 349.02368 | 189 | 286.46155 | 48 | 21.55323 | 1.794393 | 1.961165 | 0.215399 | 3,250 | 6.552419 | 30.084362 | 22 | 3.117537 | 0.24101 | 6,165.2661 | 126.63524 | 169.34843 | 67.166664 | 13,509 | 19,120 | 35.515625 | 11 | 13,608 | 27,103.23 | 203.125 | 144 | 1,892 | 168 | 39.851879 | 5.767658 | 4.952252 | 862 | 415 | 12.96875 | 2.220703 | 20.04991 | 12.26829 | 10.869973 | 6.823932 | 5.099025 | 3.222161 | 0.62656 | 0.360832 | 0.221836 | 0.119718 | 0.07082 | 0.042397 | 2,731.6667 | 143.84377 | 5.463257 | 216 | 1.082496 | 9.5 | 3.555556 | 2.6875 | 2.137778 | 1.194444 | 0.81551 | 0.664931 | 0.53036 | 0.4025 | 0.181716 | 0.279412 | 0.072562 | 0.05599 | 0.047506 | 0.026543 | 0.018965 | 0.015464 | 0.013259 | 0.011181 | 0.005679 | 0.540882 | 15,915 | 72.852371 | 126.63524 | 101.89904 | 0 | 0 | 17.027779 | 0 | 19 | 3 | 0 | 0 | 0 | 0 | 0 | 35 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,723.7246 | 2,788.5898 | 2,724.0359 | 3,370.9749 | 3,459.5195 | 1.820648 | 1.772626 | 1.820458 | 1.485254 | 1.451226 | 17 | 9 | 0.888889 | 1.53185 | 23.60516 | 15.924184 | 16.187487 | 11.378144 | 9.541586 | 7.005503 | 23.35516 | 15.07063 | 14.901256 | 10.56337 | 8.511557 | 6.079959 | 0.729849 | 0.443254 | 0.304107 | 0.185322 | 0.118216 | 0.079999 | 4.185672 | 280.86111 | 27.093573 | 11.959137 | 11.666436 | 10.125492 | 0.590141 | 0.315639 | 0.160388 | 0.09557 | 70.888885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 34 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.5625 | -1.666667 | 0.166667 | 617.948 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 616.16705 | 70.779007 | 75.817322 | 66.647545 | 9.751966 | 7.938765 | 5.065188 | 0 | 0 | 0 | 381.94818 | 28.171394 | 0 | 33.795429 | 0 | 0 | 84.122887 | 32.09779 | 209.43065 | 186.73099 | 10.746737 | 0 | 8.188327 | 0 | 24.663788 | 1,066 |
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O | BACE_1078 | 0 | Test | 6.119186 | 467.43961 | 3.0137 | 2 | 2 | 6 | 28 | 0 | 4 | 3 | 79.360001 | 63.667 | 115.1271 | 53.036999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 8 | 4 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.7355 | 0 | 9.3584 | 0 | 0 | 31.3396 | 6.6326 | 0 | 0 | 0 | 10.8908 | 0 | 0 | 0 | 0 | 5.0106 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.166901 | 34.4492 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2233 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8677 | 0 | 2.3396 | 0 | 0 | 3.9175 | 1.6581 | 0 | 0 | 0 | 2.7227 | 0 | 0 | 0 | 0 | 5.0106 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.166901 | 17.2246 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.2233 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 146 | 296.09088 | 167 | 235.49858 | 42 | 19.186106 | 1.816216 | 1.984205 | 0.2283 | 2,190 | 5.793651 | 26.764376 | 20 | 2.910233 | 0.242522 | 1,075.092 | 105.69287 | 140.91547 | 57.916668 | 9,251 | 12,905.425 | 26.346939 | 10 | 9,396 | 18,229.293 | 156.42857 | 110 | 1,300 | 104 | 35.214104 | 5.599585 | 4.890691 | 642 | 306 | 10.928572 | 1.790816 | 16.682762 | 10.450742 | 8.953385 | 6.166358 | 4.695198 | 2.869589 | 0.595813 | 0.348358 | 0.208218 | 0.120909 | 0.072234 | 0.043479 | 1,810.3334 | 108.48685 | 4.783474 | 216 | 1.045074 | 8 | 3.111111 | 2.4375 | 1.96 | 0.986111 | 0.714286 | 0.543403 | 0.394558 | 0.226875 | 0.099174 | 0.266667 | 0.072351 | 0.058036 | 0.051579 | 0.026652 | 0.019305 | 0.014687 | 0.01233 | 0.009453 | 0.004959 | 0.531059 | 9,499 | 62.961166 | 105.69287 | 98.33049 | 0 | 0 | 14.152778 | 0 | 11 | 3 | 0 | 0 | 0 | 8 | 0 | 12 | 6 | 0 | 0 | 0 | 23 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,811.9187 | 1,885.1951 | 1,811.4781 | 2,155.6289 | 2,180.7229 | 1.84527 | 1.773104 | 1.845556 | 1.550184 | 1.531415 | 14 | 7 | 1 | 1.540637 | 21.56119 | 14.662888 | 15.042048 | 10.848807 | 9.341978 | 6.533614 | 20.31119 | 13.231984 | 12.939322 | 9.509655 | 7.774491 | 5.276143 | 0.7254 | 0.441066 | 0.300914 | 0.186464 | 0.119608 | 0.079942 | 3.873386 | 235.59328 | 23.932383 | 10.733384 | 10.440539 | 9.174124 | 0.593367 | 0.323009 | 0.165437 | 0.095232 | 63.222221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 30 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.642857 | -1.666667 | 0.166667 | 509.48575 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 507.7048 | 37.188885 | 83.365723 | 66.647545 | 0 | 7.938765 | 0.383005 | 0 | 0 | 0 | 313.96182 | 18.41943 | 0 | 33.795429 | 0 | 0 | 94.142044 | 33.504787 | 133.11156 | 152.91364 | 10.746737 | 0 | 8.188327 | 0 | 24.663788 | 1,078 |
S1(=O)(=O)CC(Cc2cc(CC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_1103 | 0 | Test | 6.060481 | 463.6283 | 2.8728 | 2 | 3 | 7 | 32 | 0 | 4 | 3 | 105.38 | 77.667999 | 126.5384 | 57.175999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 5 | 0 | 0 | 6 | 3 | 0 | 0 | 0 | 6 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.6409 | 0 | 11.7119 | 0 | 0 | 24.4874 | 4.2295 | 0 | 0 | 0 | 13.6119 | 0 | 1.8221 | 0 | 9.6082 | 5.0745 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6514 | 35.439899 | 0 | 0 | 0 | 0 | 18.6008 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3073 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9102 | 0 | 2.3424 | 0 | 0 | 4.0812 | 1.4098 | 0 | 0 | 0 | 2.2687 | 0 | 1.8221 | 0 | 9.6082 | 5.0745 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6514 | 17.719999 | 0 | 0 | 0 | 0 | 18.6008 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3073 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 170 | 381.02368 | 197 | 308.46155 | 52 | 20.977865 | 1.72973 | 1.926218 | 0.218333 | 3,142 | 6.334677 | 29.84981 | 24 | 2.923795 | 0.232021 | 21,000.559 | 128.96518 | 168.35559 | 68.166664 | 13,059 | 19,585.385 | 32.546875 | 13 | 13,124 | 29,256.615 | 196.375 | 140 | 1,804 | 120 | 50.627155 | 6.226685 | 5.053434 | 784 | 378 | 11.8125 | 2.023438 | 19.735168 | 11.940034 | 10.878101 | 7.108532 | 5.264344 | 3.317022 | 0.616724 | 0.351177 | 0.213296 | 0.116533 | 0.069268 | 0.041463 | 2,603.5 | 137.09479 | 5.278019 | 216 | 1.053533 | 10.5 | 4.444445 | 3.3125 | 2.52 | 1.277778 | 0.875918 | 0.809028 | 0.66188 | 0.368125 | 0.169268 | 0.308824 | 0.087146 | 0.063702 | 0.053617 | 0.02904 | 0.020855 | 0.017978 | 0.015043 | 0.010226 | 0.006269 | 0.606431 | 14,815 | 74.314194 | 128.96518 | 101.07369 | 0 | 0 | 17.527779 | 9 | 37 | 11 | 0 | 11 | 0 | 0 | 0 | 12 | 6 | 0 | 23 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,641.0461 | 2,706.3071 | 2,640.1572 | 3,121.8718 | 3,189.698 | 1.871146 | 1.820595 | 1.871581 | 1.588586 | 1.558952 | 15 | 8 | 0.875 | 1.578821 | 23.931435 | 15.74555 | 16.48876 | 12.027524 | 9.845192 | 7.192187 | 23.681435 | 14.891997 | 15.202529 | 11.212749 | 8.815163 | 6.266643 | 0.740045 | 0.438 | 0.298089 | 0.183816 | 0.115989 | 0.078333 | 4.067754 | 287.48074 | 27.035738 | 11.010318 | 9.920491 | 9.302252 | 0.606064 | 0.337558 | 0.165888 | 0.093411 | 77.222221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 34 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.5625 | -1.666667 | 0.166667 | 599.12012 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 597.33917 | 63.656693 | 71.510376 | 86.719269 | 0 | 10.58502 | 10.364537 | 0 | 0 | 17.775217 | 338.50897 | 18.41943 | 12.853045 | 51.570648 | 0 | 0 | 75.542885 | 25.879009 | 209.43065 | 136.07368 | 36.498634 | 0 | 8.188327 | 0 | 24.663788 | 1,103 |
S1(=O)(=O)CC(Cc2cc(CCO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | BACE_1117 | 0 | Test | 6.004365 | 448.59549 | 1.7146 | 4 | 4 | 8 | 31 | 0 | 4 | 3 | 119.82 | 75.584 | 120.7689 | 55.355 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 6 | 0 | 0 | 7 | 4 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.764 | 0 | 13.1574 | 0 | 0 | 28.000401 | 6.5742 | 0 | 0 | 0 | 12.6883 | 0 | 0 | 0 | 0 | 5.0456 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 46.247101 | 35.219101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.273 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.882 | 0 | 2.1929 | 0 | 0 | 4.0001 | 1.6435 | 0 | 0 | 0 | 2.5377 | 0 | 0 | 0 | 0 | 5.0456 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 15.4157 | 17.6096 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.273 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 160 | 361.02368 | 184 | 283.46155 | 48 | 20.977865 | 1.797102 | 1.967385 | 0.218333 | 2,932 | 6.305377 | 29.20475 | 21 | 3.05034 | 0.238768 | 3,491.9856 | 121.70055 | 161.87166 | 66.166664 | 12,225 | 18,714.309 | 32.703434 | 11 | 12,327 | 28,760.154 | 189.16129 | 135 | 1,679 | 135 | 48.163166 | 5.692397 | 5.002163 | 787 | 378 | 12.193548 | 2.135276 | 18.536089 | 11.571814 | 9.760137 | 6.802377 | 5.117775 | 3.206678 | 0.597938 | 0.350661 | 0.207662 | 0.11934 | 0.07108 | 0.042193 | 2,431.3333 | 132.03232 | 5.158798 | 216 | 1.051983 | 8.5 | 3.777778 | 2.625 | 2.271111 | 1.131944 | 0.834286 | 0.630208 | 0.592089 | 0.328125 | 0.119682 | 0.257576 | 0.080378 | 0.054688 | 0.051616 | 0.026324 | 0.020348 | 0.015005 | 0.014802 | 0.009375 | 0.004603 | 0.530113 | 13,793 | 70.536644 | 121.70055 | 99.935501 | 0 | 0 | 17.027779 | 0 | 30 | 3 | 0 | 0 | 0 | 0 | 0 | 72 | 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,450.509 | 2,526.2668 | 2,450.6943 | 2,915.3721 | 2,957.4338 | 1.84712 | 1.783278 | 1.846996 | 1.558234 | 1.540263 | 16 | 8 | 1 | 1.547909 | 22.845648 | 15.534225 | 15.292866 | 11.409975 | 9.530562 | 7.096043 | 22.595648 | 14.680673 | 14.006635 | 10.595201 | 8.500533 | 6.170499 | 0.728892 | 0.444869 | 0.298014 | 0.185881 | 0.118063 | 0.081191 | 4.092471 | 270.39709 | 26.110826 | 11.764045 | 10.531884 | 9.908675 | 0.587711 | 0.329072 | 0.170128 | 0.099563 | 75.138885 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 33 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.580645 | -1.666667 | 0.166667 | 571.07416 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 569.29321 | 48.190483 | 91.424225 | 99.410423 | 0 | 10.58502 | 5.065188 | 0 | 0 | 0 | 316.3988 | 51.444153 | 0 | 33.795429 | 0 | 0 | 63.511436 | 31.735371 | 161.48071 | 169.13155 | 10.746737 | 0 | 24.564981 | 0 | 24.663788 | 1,117 |
S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | BACE_1131 | 0 | Test | 5.958607 | 388.54349 | 2.2653 | 2 | 2 | 6 | 27 | 0 | 4 | 3 | 79.360001 | 61.25 | 107.5043 | 50.410999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 4 | 0 | 0 | 9 | 4 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.7565 | 0 | 9.5466 | 0 | 0 | 35.817799 | 6.7907 | 0 | 0 | 0 | 9.0089 | 0 | 0 | 0 | 0 | 5.0393 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.2031 | 34.506699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.1872 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8783 | 0 | 2.3867 | 0 | 0 | 3.9798 | 1.6977 | 0 | 0 | 0 | 3.003 | 0 | 0 | 0 | 0 | 5.0393 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.2031 | 17.2533 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.1872 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 140 | 289.02368 | 160 | 228.46153 | 40 | 18.780642 | 1.851429 | 2.00487 | 0.230752 | 1,982 | 5.646724 | 25.969969 | 19 | 2.907691 | 0.245147 | 549.31323 | 100.208 | 134.17012 | 56.166668 | 8,419 | 12,054.385 | 24.844994 | 9 | 8,583 | 17,544.461 | 146.81482 | 103 | 1,183 | 99 | 33.479645 | 5.541907 | 4.861904 | 615 | 292 | 10.814815 | 1.7476 | 16.382149 | 10.351075 | 8.809064 | 6.120154 | 4.645354 | 2.842742 | 0.606746 | 0.356934 | 0.214855 | 0.124901 | 0.074925 | 0.045123 | 1,636.6666 | 101.58539 | 4.663734 | 216 | 1.070801 | 7 | 2.888889 | 2.125 | 1.848889 | 0.930556 | 0.673469 | 0.427083 | 0.349458 | 0.226875 | 0.066116 | 0.241379 | 0.070461 | 0.053125 | 0.051358 | 0.025849 | 0.019242 | 0.012561 | 0.012481 | 0.009864 | 0.00348 | 0.49632 | 8,395 | 60.243633 | 100.208 | 87.595833 | 0 | 0 | 14.027778 | 0 | 11 | 3 | 0 | 0 | 0 | 0 | 0 | 12 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,640.1339 | 1,706.1602 | 1,640.2463 | 1,965.4419 | 1,984.7611 | 1.842422 | 1.763162 | 1.842298 | 1.530212 | 1.515513 | 14 | 7 | 1 | 1.531805 | 19.690947 | 13.69169 | 13.591785 | 10.004176 | 8.453561 | 5.969015 | 19.440947 | 12.838137 | 12.305554 | 9.189402 | 7.423531 | 5.043471 | 0.720035 | 0.442694 | 0.300135 | 0.187539 | 0.119734 | 0.080055 | 3.823144 | 223.33543 | 22.191181 | 10.005299 | 9.697683 | 8.223311 | 0.588183 | 0.322502 | 0.16594 | 0.096915 | 60.805557 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 29 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.666667 | -1.666667 | 0.166667 | 497.81427 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 496.03336 | 37.188885 | 91.945724 | 66.647545 | 0 | 7.938765 | 0 | 0 | 0 | 0 | 294.09335 | 18.41943 | 0 | 33.795429 | 0 | 0 | 89.251427 | 16.344793 | 132.72856 | 163.6758 | 10.746737 | 0 | 8.188327 | 0 | 24.663788 | 1,131 |
S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | BACE_1132 | 0 | Test | 5.958607 | 460.6492 | 2.9418 | 3 | 2 | 10 | 32 | 0 | 4 | 3 | 88.589996 | 70.917 | 128.3436 | 58.388 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 7 | 0 | 0 | 8 | 4 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5829 | 0 | 17.9046 | 0 | 0 | 33.601501 | 6.9753 | 0 | 0 | 0 | 12.1567 | 0 | 0 | 0 | 0 | 5.1407 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7644 | 35.630901 | 9.2063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.187 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.861 | 0 | 2.5578 | 0 | 0 | 4.2002 | 1.7438 | 0 | 0 | 0 | 3.0392 | 0 | 0 | 0 | 0 | 5.1407 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7644 | 17.8155 | 9.2063 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.187 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 162 | 345.02368 | 184 | 272.46155 | 47 | 21.958694 | 1.837321 | 1.986172 | 0.213401 | 3,312 | 6.677419 | 30.222895 | 20 | 3.225188 | 0.246216 | 2,094.5962 | 125.23844 | 169.888 | 67.166664 | 13,768 | 19,488.309 | 37.8125 | 10 | 13,888 | 27,736.461 | 207 | 146 | 1,952 | 180 | 39.520668 | 5.763252 | 4.937922 | 902 | 434 | 13.5625 | 2.285156 | 19.834366 | 12.39977 | 10.196002 | 6.885913 | 5.212028 | 3.220938 | 0.619824 | 0.364699 | 0.216936 | 0.122963 | 0.073409 | 0.043526 | 2,795 | 147.17877 | 5.518318 | 216 | 1.094097 | 8 | 3.111111 | 2.4375 | 2 | 1.076389 | 0.774694 | 0.618056 | 0.501386 | 0.3125 | 0.16937 | 0.235294 | 0.066194 | 0.051862 | 0.045455 | 0.024463 | 0.017607 | 0.014047 | 0.012535 | 0.009191 | 0.005646 | 0.476647 | 16,570 | 71.924248 | 125.23844 | 103.18694 | 0 | 0 | 17.027779 | 0 | 20 | 3 | 0 | 0 | 0 | 0 | 0 | 38 | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,776.1653 | 2,853.1587 | 2,776.46 | 3,423.7424 | 3,502.2046 | 1.794375 | 1.738549 | 1.794206 | 1.46967 | 1.442017 | 18 | 9 | 1 | 1.50775 | 23.389618 | 16.123543 | 15.482188 | 11.386769 | 9.592305 | 6.907053 | 23.139618 | 15.269989 | 14.195957 | 10.571994 | 8.562275 | 5.981509 | 0.723113 | 0.449117 | 0.302042 | 0.188786 | 0.120595 | 0.080831 | 4.261785 | 276.84546 | 27.093573 | 12.987424 | 12.162826 | 10.996116 | 0.57753 | 0.315454 | 0.162975 | 0.094656 | 70.472221 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 34 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.5625 | -1.666667 | 0.166667 | 617.88422 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 616.10327 | 65.333481 | 83.365723 | 76.651779 | 0 | 10.58502 | 0 | 0 | 0 | 0 | 381.94818 | 28.423664 | 0 | 33.795429 | 0 | 0 | 90.977158 | 23.440411 | 194.35304 | 203.29564 | 10.746737 | 0 | 8.188327 | 0 | 24.663788 | 1,132 |
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