katielink/MoLFormer-XL
Updated • 4
smiles stringlengths 17 198 | CID stringlengths 6 9 | Class int64 0 1 | Unnamed: 3 float64 | pIC50 float64 2.7 10.5 | MW float64 138 1.35k | AlogP float64 -3.95 7.62 | HBA int64 0 12 | HBD int64 0 15 | RB int64 0 40 | HeavyAtomCount int64 10 97 | ChiralCenterCount int64 0 10 | ChiralCenterCountAllPossible int64 0 12 | RingCount int64 0 7 | PSA float64 16.6 525 | Estate float64 23.3 275 | MR float64 39.2 336 | Polar float64 19.7 148 | 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 11 | dCH2_Cnt int64 0 1 | ssCH2_Cnt int64 0 25 | tCH_Cnt int64 0 1 | dsCH_Cnt int64 0 4 | aaCH_Cnt int64 0 22 | sssCH_Cnt int64 0 14 | ddC_Cnt int64 0 0 | tsC_Cnt int64 0 2 | dssC_Cnt int64 0 13 | aasC_Cnt int64 0 10 | aaaC_Cnt int64 0 4 | 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 9 | aaNH_Cnt int64 0 2 | tN_Cnt int64 0 1 | sssNH_Cnt int64 0 1 | dsN_Cnt int64 0 2 | aaN_Cnt int64 0 4 | sssN_Cnt int64 0 3 | 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 10 | 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 2 | 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 51.2 | dCH2_Sum int64 0 7 | ssCH2_Sum float64 -0.74 82.7 | tCH_Sum int64 0 8 | dsCH_Sum float64 0 17.6 | aaCH_Sum float64 0 75.9 | sssCH_Sum float64 -4.79 25.7 | ddC_Sum int64 0 0 | tsC_Sum float64 0 10.4 | dssC_Sum float64 -0.02 15.6 | aasC_Sum float64 0 20.9 | aaaC_Sum float64 0 9.04 | ssssC_Sum float64 -15.56 4.35 | 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 51.7 | aaNH_Sum float64 0 10.9 | tN_Sum float64 0 12.2 | sssNH_Sum int64 0 4 | dsN_Sum float64 0 14.9 | aaN_Sum float64 0 18 | sssN_Sum float64 0 13 | ddsN_Sum int64 0 0 | aasN_Sum float64 0 4.62 | ssssN_Sum int64 0 0 | daaN_Sum int64 0 0 | sOH_Sum float64 0 51.3 | dO_Sum float64 0 197 | ssO_Sum float64 0 35.7 | aaO_Sum float64 0 9.06 | 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 7.67 | 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 5.39 | dCH2_Avg int64 0 7 | ssCH2_Avg float64 -0.37 3.62 | tCH_Avg int64 0 8 | dsCH_Avg float64 0 4.59 | aaCH_Avg float64 0 4.46 | sssCH_Avg float64 -3.57 2.96 | ddC_Avg int64 0 0 | tsC_Avg float64 0 5.18 | dssC_Avg float64 -0.01 2.99 | aasC_Avg float64 0 3.35 | aaaC_Avg float64 0 2.6 | ssssC_Avg float64 -5.44 2.38 | sNH3_Avg float64 0 9.06 | sNH2_Avg float64 0 11.7 | ssNH2_Avg float64 0 5.97 | dNH_Avg int64 0 13 | ssNH_Avg float64 0 6.98 | aaNH_Avg float64 0 5.52 | tN_Avg float64 0 12.2 | 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 4.62 | ssssN_Avg int64 0 0 | daaN_Avg int64 0 0 | sOH_Avg float64 0 20.3 | dO_Avg float64 0 21.2 | ssO_Avg float64 0 10.3 | aaO_Avg float64 0 9.06 | aOm_Avg float64 0 15.4 | 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 3.83 | 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 8.41 | 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 44 480 | First Zagreb index by valence vertex degrees (ZM1V) float64 105 1.45k | Second Zagreb (ZM2) int64 47 547 | Second Zagreb index by valence vertex degrees (ZM2V) float64 102 1.26k | Polarity (Pol) int64 10 149 | Narumi Simple Topological (NST) float64 6.36 63 | Narumi Harmonic Topological (NHT) float64 1.57 2.14 | Narumi Geometric Topological (NGT) float64 1.75 2.22 | Total structure connectivity (TSC) float64 0.13 0.4 | Wiener (W) int64 127 71.5k | Mean Wiener (MW) float64 2.55 15.4 | Xu (Xu) float64 10.2 72.2 | Quadratic (QIndex) int64 5 49 | Radial centric (RC) float64 1.49 4.32 | Mean Square Distance Balaban (MSDB) float64 0.17 0.34 | Superpendentic (SP) float64 5.66 388,000,000B | Harary (Har) float64 22.1 582 | Log of product of row sums (LPRS) float64 32.1 706 | Pogliani (Pog) float64 21.5 219 | Schultz Molecular Topological (SMT) int64 529 296k | Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 519k | Mean Distance Degree Deviation (MDDD) float64 3.22 255 | Ramification (Ram) int64 2 34 | Gutman Molecular Topological (GMT) int64 452 305k | Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 935k | Average vertex distance degree (AVDD) float64 25.4 1.47k | Unipolarity (UP) int64 19 1.05k | Centralization (CENT) int64 64 40.8k | Variation (VAR) int64 12 1.12k | Molecular electrotopological variation (MEV) float64 5.3 220 | Maximal electrotopological positive variation (MEPV) float64 1.51 7.76 | Maximal electrotopological negative variation (MENV) float64 1.03 7.17 | Eccentric connectivity (ECCc) int64 99 6.35k | Eccentricity (ECC) int64 47 3.05k | Average eccentricity (AECC) float64 4.27 31.4 | Eccentric (DECC) float64 0.66 5.04 | Valence connectivity index chi-0 (vX0) float64 5.63 54.7 | Valence connectivity index chi-1 (vX1) float64 3.16 31.7 | Valence connectivity index chi-2 (vX2) float64 2.27 24.8 | Valence connectivity index chi-3 (vX3) float64 1.4 16.8 | Valence connectivity index chi-4 (vX4) float64 0.87 12.5 | Valence connectivity index chi-5 (vX5) float64 0.39 7.48 | Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66 | Average valence connectivity index chi-1 (AvX1) float64 0.26 0.4 | Average valence connectivity index chi-2 (AvX2) float64 0.13 0.24 | Average valence connectivity index chi-3 (AvX3) float64 0.07 0.14 | Average valence connectivity index chi-4 (AvX4) float64 0.03 0.09 | Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05 | Quasi Wiener (QW) float64 89.7 70k | First Mohar (FM) float64 -114.95 2.46k | Second Mohar (SM) float64 1.07 15.9 | Spanning tree number (STN) int64 1 383k | Kier benzene-likeliness index (KBLI) float64 0.77 1.19 | Topological charge index of order 1 (TCI1) float64 1.5 24 | Topological charge index of order 2 (TCI2) float64 0.89 12.4 | Topological charge index of order 3 (TCI3) float64 0.25 6.9 | Topological charge index of order 4 (TCI4) float64 0.34 6.51 | Topological charge index of order 5 (TCI5) float64 0.06 4.46 | Topological charge index of order 6 (TCI6) float64 0 3.14 | Topological charge index of order 7 (TCI7) float64 0 3.08 | Topological charge index of order 8 (TCI8) float64 0 2.28 | Topological charge index of order 9 (TCI9) float64 0 1.5 | Topological charge index of order 10 (TCI10) float64 0 1.5 | Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4 | Mean topological charge index of order 2 (MTCI2) float64 0.05 0.12 | Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09 | Mean topological charge index of order 4 (MTCI4) float64 0.02 0.07 | 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 0.02 | 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 285 788k | Reciprocal hyper-distance-path index (RHDPI) float64 16.7 248 | Square reciprocal distance sum (SRDS) float64 22.1 582 | Modified Randic connectivity (MRC) float64 29.9 291 | Balaban centric (BC) int64 0 249 | Lopping centric (LC) int64 0 2 | Kier Hall electronegativity (KHE) float64 5.5 58.8 | Sum of topological distances between N..N (STD(N N)) int64 0 1.06k | Sum of topological distances between N..O (STD(N O)) int64 0 3.39k | Sum of topological distances between N..S (STD(N S)) int64 0 80 | Sum of topological distances between N..P (STD(N P)) int64 0 0 | Sum of topological distances between N..F (STD(N F)) int64 0 317 | 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 62 | Sum of topological distances between N..I (STD(N I)) int64 0 20 | Sum of topological distances between O..O (STD(O O)) int64 0 2.32k | Sum of topological distances between O..S (STD(O S)) int64 0 136 | 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 19 | Sum of topological distances between S..S (STD(S S)) int64 0 14 | 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 4 | Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 28 | 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 64.4k | Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k | Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k | Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k | Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k | Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91 | Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84 | Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91 | Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61 | Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39 | Topological diameter (TD) int64 5 41 | Topological radius (TR) int64 3 21 | Petitjean 2D shape (PJ2DS) float64 0.67 1 | Balaban distance connectivity index (J) float64 1.06 5.41 | Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8 | Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8 | Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4 | Solvation connectivity index chi-3 (SCIX3) float64 2.83 32 | Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8 | Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5 | Connectivity index chi-0 (CIX0) float64 7.4 71.8 | Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8 | Connectivity index chi-2 (CIX2) float64 3.91 42.4 | Connectivity index chi-3 (CIX3) float64 2.83 32 | Connectivity index chi-4 (CIX4) float64 2.03 23.8 | Connectivity index chi-5 (CIX5) float64 1.18 17.9 | 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 8.3 | reciprocal distance square Randic-type index (RDSR) float64 46 1.25k | 1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6 | 2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8 | 3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2 | Kier flexibility (KF) float64 2.2 40.5 | 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 23.3 269 | Ring Count 3 (RNGCNT3) int64 0 2 | Ring Count 4 (RNGCNT4) int64 0 1 | Ring Count 5 (RNGCNT5) int64 0 3 | Ring Count 6 (RNGCNT6) int64 0 5 | Ring Count 7 (RNGCNT7) int64 0 1 | Ring Count 8 (RNGCNT8) int64 0 1 | 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 1 | Ring Count 14 (RNGCNT14) int64 0 1 | 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 97 | Bond Count (BNDCNT) int64 10 101 | Atoms in Ring System (ATMRNGCNT) int64 0 39 | Bonds in Ring System (BNDRNGCNT) int64 0 43 | Cyclomatic number (CYCLONUM) int64 0 7 | Number of ring systems (NRS) int64 -1 5 | Normalized number of ring systems (NNRS) float64 -0.25 1 | Ring Fusion degree (RFD) float64 -5 5 | Ring perimeter (RNGPERM) int64 0 83 | Ring bridge count (RNGBDGE) int64 -41 0 | Molecule cyclized degree (MCD) float64 0 0.95 | Ring Fusion density (RFDELTA) float64 -2.74 0 | Ring complexity index (RCI) float64 -0.06 0.21 | Van der Waals surface area (VSA) float64 163 1.73k | 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 154 1.65k | ALOGP1 (ALOGP1) float64 0 268 | ALOGP2 (ALOGP2) float64 -5.54 206 | ALOGP3 (ALOGP3) float64 20.1 548 | ALOGP4 (ALOGP4) float64 -3.24 62 | ALOGP5 (ALOGP5) float64 0 119 | 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 53.8 931 | PEOE1 (PEOE1) float64 -3.8 196 | PEOE2 (PEOE2) float64 0 199 | PEOE3 (PEOE3) float64 0 116 | PEOE4 (PEOE4) float64 -0.3 123 | PEOE5 (PEOE5) float64 -1.24 63.3 | PEOE6 (PEOE6) float64 0 161 | PEOE7 (PEOE7) float64 -3.55 110 | PEOE8 (PEOE8) float64 1.92 865 | PEOE9 (PEOE9) float64 -5.54 379 | PEOE10 (PEOE10) float64 -2.22 122 | PEOE11 (PEOE11) float64 -7.29 29.8 | PEOE12 (PEOE12) float64 -3.81 80.2 | PEOE13 (PEOE13) float64 -7.38 16.7 | PEOE14 (PEOE14) float64 -1.27 61.7 | canvasUID int64 1 1.55k |
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O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C | BACE_1 | 1 | null | 9.154902 | 431.56979 | 4.4014 | 3 | 2 | 5 | 32 | 2 | 2 | 4 | 77.239998 | 67.251999 | 129.9039 | 58.397999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 8 | 2 | 0 | 0 | 1 | 5 | 2 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.8929 | 0 | 11.1851 | 0 | 0 | 30.503099 | 3.6973 | 0 | 0 | 1.8755 | 12.3511 | 4.4671 | 1.5151 | 0 | 10.1168 | 0 | 0 | 6.3182 | 0 | 0 | 0 | 0 | 6.6793 | 0 | 0 | 0 | 0 | 0 | 0 | 18.007 | 9.4526 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7232 | 0 | 2.7963 | 0 | 0 | 3.8129 | 1.8486 | 0 | 0 | 1.8755 | 2.4702 | 2.2336 | 1.5151 | 0 | 10.1168 | 0 | 0 | 6.3182 | 0 | 0 | 0 | 0 | 6.6793 | 0 | 0 | 0 | 0 | 0 | 0 | 18.007 | 9.4526 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 376 | 201 | 401 | 52 | 22.769625 | 1.873171 | 2.037148 | 0.209567 | 3,233 | 6.518145 | 30.092714 | 25 | 3.090018 | 0.240719 | 2,098.6797 | 128.80836 | 169.27316 | 67.5 | 13,991 | 20,553 | 34.261719 | 12 | 14,673 | 31,278 | 202.0625 | 145 | 1,826 | 126 | 27.327909 | 5.864976 | 1.610317 | 863 | 401 | 12.53125 | 2.09375 | 19.442989 | 11.412099 | 9.666773 | 6.400401 | 4.584056 | 2.602538 | 0.607593 | 0.32606 | 0.189545 | 0.100006 | 0.055903 | 0.030618 | 2,567.1096 | 199.81387 | 5.550984 | 1,260 | 0.97818 | 8.5 | 4.222222 | 2.5 | 2.293333 | 1.152778 | 0.891429 | 0.526042 | 0.419249 | 0.358125 | 0.22314 | 0.242857 | 0.082789 | 0.048077 | 0.049855 | 0.026199 | 0.021224 | 0.013843 | 0.011979 | 0.010533 | 0.007198 | 0.507357 | 15,872 | 74.889656 | 128.80836 | 93.826958 | 0 | 0 | 16.25 | 14 | 38 | 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 | 2,667.2083 | 2,668.6462 | 2,667.4497 | 3,036.9634 | 3,134.2009 | 1.570121 | 1.569283 | 1.569984 | 1.387401 | 1.346356 | 16 | 8 | 1 | 1.287424 | 22.880104 | 15.215147 | 14.780219 | 11.706753 | 9.53985 | 6.388276 | 22.880104 | 15.215147 | 14.780219 | 11.706753 | 9.53985 | 6.388276 | 0.715003 | 0.434718 | 0.289808 | 0.182918 | 0.11634 | 0.075156 | 4.247752 | 291.77194 | 25.103674 | 10.726644 | 9.652367 | 8.414943 | 0.597656 | 0.338535 | 0.173161 | 0.096179 | 67.25 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 35 | 22 | 23 | 4 | 3 | 0.75 | 1.333333 | 43 | -20 | 0.6875 | -1.818182 | 0.136364 | 568.26678 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 568.26678 | 66.530151 | 76.617577 | 75.472099 | 0 | 11.161491 | 0 | 4.298225 | 0 | 7.026261 | 327.16098 | 10.004236 | 37.570381 | 9.441768 | 0 | 0 | 53.205711 | 78.640335 | 226.85541 | 107.43491 | 37.133846 | 0 | 7.98017 | 0 | 0 | 1 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C | BACE_3 | 1 | null | 8.69897 | 591.74091 | 2.5499 | 4 | 3 | 11 | 42 | 2 | 3 | 5 | 125.86 | 96.585999 | 160.12421 | 75.639 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 6 | 0 | 0 | 12 | 2 | 0 | 0 | 1 | 6 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12.4124 | 0 | 14.5122 | 0 | 0 | 46.134499 | 2.4791 | 0 | 0 | 1.2175 | 14.5296 | 4.6883 | 0 | 0 | 0 | 5.0513 | 0 | 6.0765 | 0 | 0 | 0 | 0 | 0 | 3.176 | 0 | 3.8779 | 0 | 0 | 17.8769 | 52.500198 | 8.0765 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1375 | 0 | 2.4187 | 0 | 0 | 3.8445 | 1.2395 | 0 | 0 | 1.2175 | 2.4216 | 2.3441 | 0 | 0 | 0 | 5.0513 | 0 | 6.0765 | 0 | 0 | 0 | 0 | 0 | 3.176 | 0 | 3.8779 | 0 | 0 | 17.8769 | 17.500099 | 8.0765 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 224 | 541.02368 | 266 | 482.92307 | 74 | 30.224344 | 1.901887 | 2.053668 | 0.181895 | 6,374 | 7.40302 | 37.126125 | 31 | 3.098158 | 0.20368 | 11,475.836 | 193.23238 | 239.21085 | 89.666664 | 27,494 | 42,267.309 | 50.022675 | 15 | 29,026 | 68,352.234 | 303.5238 | 210 | 3,928 | 250 | 53.309444 | 6.793797 | 5.31737 | 1,245 | 575 | 13.690476 | 2.100907 | 24.584635 | 14.885323 | 11.569287 | 8.659231 | 5.893385 | 4.021217 | 0.585348 | 0.323594 | 0.175292 | 0.0984 | 0.053094 | 0.02893 | 5,362.1826 | 423.70401 | 5.826152 | 6,840 | 0.970782 | 9.5 | 5.111111 | 3.479167 | 3.087778 | 1.961945 | 1.375556 | 0.664966 | 0.649534 | 0.594383 | 0.410681 | 0.206522 | 0.077441 | 0.047016 | 0.044111 | 0.028852 | 0.020842 | 0.010555 | 0.010826 | 0.009144 | 0.006222 | 0.455309 | 33,941 | 104.11436 | 193.23238 | 134.73428 | 0 | 0 | 22.277779 | 37 | 133 | 20 | 0 | 0 | 0 | 0 | 0 | 92 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,154.1504 | 5,264.9639 | 5,154.9492 | 6,668.4922 | 6,928.9951 | 1.523296 | 1.493058 | 1.523064 | 1.187419 | 1.141886 | 17 | 9 | 0.888889 | 1.236754 | 30.104795 | 21.016155 | 19.891443 | 16.955809 | 13.039178 | 10.296515 | 29.854795 | 20.19504 | 18.544481 | 15.838103 | 12.267301 | 9.262631 | 0.710828 | 0.439023 | 0.280977 | 0.179978 | 0.110516 | 0.069124 | 4.922265 | 438.77701 | 33.851601 | 15.392702 | 11.673326 | 12.406371 | 0.586253 | 0.34848 | 0.181393 | 0.106484 | 96.138885 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 46 | 25 | 30 | 5 | 0 | 0 | 0 | 60 | -30 | 0.595238 | -2.4 | 0 | 716.65753 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 714.87659 | 75.255295 | 111.24863 | 113.07536 | 20.673861 | 11.951725 | 9.749552 | 4.298225 | 0 | 0 | 370.40488 | 27.87048 | 17.938335 | 6.779002 | 33.175568 | 0 | 70.365707 | 47.941147 | 192.40652 | 255.75255 | 23.654478 | 0.230159 | 15.87979 | 0 | 24.663788 | 3 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C | BACE_5 | 1 | null | 8.69897 | 629.71283 | 3.5086 | 3 | 3 | 11 | 44 | 2 | 3 | 5 | 116.63 | 116.336 | 159.6347 | 74.728996 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 2 | 0 | 6 | 0 | 0 | 12 | 2 | 0 | 0 | 1 | 6 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.4596 | 0 | 13.3129 | 0 | 0 | 41.798302 | 2.0369 | 0 | 0 | 1.0768 | 11.5285 | 4.517 | -3.8731 | 0 | 0 | 4.6527 | 0 | 5.9065 | 0 | 0 | 0 | 0 | 0 | 3.0949 | 0 | 3.8059 | 0 | 0 | 17.655899 | 52.211201 | 0 | 0 | 0 | 0 | 47.596401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8136 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2298 | 0 | 2.2188 | 0 | 0 | 3.4832 | 1.0185 | 0 | 0 | 1.0768 | 1.9214 | 2.2585 | -3.8731 | 0 | 0 | 4.6527 | 0 | 5.9065 | 0 | 0 | 0 | 0 | 0 | 3.0949 | 0 | 3.8059 | 0 | 0 | 17.655899 | 17.4037 | 0 | 0 | 0 | 0 | 15.8655 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8136 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 238 | 667.02368 | 282 | 552.9231 | 78 | 30.917492 | 1.846154 | 2.019137 | 0.179845 | 7,300 | 7.716702 | 38.558411 | 34 | 3.076592 | 0.202943 | 104,868.39 | 206.26669 | 254.57079 | 97.166664 | 31,306 | 53,828.23 | 53.636364 | 17 | 32,896 | 96,338.844 | 331.81818 | 228 | 4,568 | 236 | 79.771835 | 6.762085 | 5.691998 | 1,311 | 609 | 13.840909 | 2.135331 | 24.81028 | 15.089897 | 11.915895 | 8.779391 | 5.96858 | 4.080145 | 0.56387 | 0.314373 | 0.16783 | 0.095428 | 0.051901 | 0.028139 | 6,184.9824 | 467.44318 | 6.301941 | 6,840 | 0.943119 | 11.5 | 6 | 3.854167 | 3.345556 | 2.198056 | 1.457188 | 0.696216 | 0.723608 | 0.674383 | 0.443738 | 0.239583 | 0.084507 | 0.049412 | 0.04521 | 0.030529 | 0.021429 | 0.010711 | 0.011671 | 0.009774 | 0.006339 | 0.502827 | 40,508 | 109.99532 | 206.26669 | 139.90884 | 0 | 0 | 25.027779 | 37 | 90 | 20 | 0 | 141 | 0 | 0 | 0 | 41 | 17 | 0 | 165 | 0 | 0 | 0 | 0 | 0 | 48 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,937.2485 | 6,056.7974 | 5,933.6045 | 7,684.6641 | 8,042.3667 | 1.50537 | 1.477665 | 1.505915 | 1.175539 | 1.125017 | 17 | 9 | 0.888889 | 1.229855 | 31.89769 | 21.689474 | 21.680119 | 17.4946 | 13.343642 | 10.649438 | 31.64769 | 20.868361 | 20.333157 | 16.376896 | 12.571765 | 9.615553 | 0.719266 | 0.434758 | 0.286383 | 0.17801 | 0.10932 | 0.068683 | 5.005308 | 467.85724 | 35.625805 | 15.255342 | 12.066371 | 12.351906 | 0.598431 | 0.344876 | 0.174274 | 0.103876 | 115.88889 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44 | 48 | 25 | 30 | 5 | 0 | 0 | 0 | 60 | -30 | 0.568182 | -2.4 | 0 | 714.41241 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 712.63153 | 62.561653 | 111.24863 | 113.07536 | 10.921895 | 68.653397 | 4.684363 | 4.298225 | 0 | 0 | 338.9689 | 18.118513 | 17.938335 | 6.779002 | 87.23098 | 0 | 78.945702 | 39.361153 | 179.71288 | 220.4613 | 23.654478 | 0.230159 | 15.87979 | 0 | 26.100143 | 5 |
S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1 | BACE_7 | 1 | null | 8.69897 | 645.78009 | 3.1973 | 5 | 4 | 18 | 45 | 3 | 4 | 3 | 150.45 | 117.752 | 167.17931 | 76.557999 | 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 | 1 | 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 | 2 | 0 | 9 | 0 | 0 | 11 | 3 | 0 | 0 | 2 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 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 | 9.4452 | 0 | 22.1091 | 0 | 0 | 36.474602 | 2.005 | 0 | 0 | 1.703 | 9.9014 | 0 | 0 | 0 | 0 | 4.9933 | 0 | 11.1528 | 0 | 0 | 0 | 0 | 5.748 | 0 | 0 | 0 | 0 | 0 | 17.9865 | 72.992599 | 0 | 0 | 0 | 0 | 35.698002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6971 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7226 | 0 | 2.4566 | 0 | 0 | 3.3159 | 0.6683 | 0 | 0 | 0.8515 | 1.6502 | 0 | 0 | 0 | 0 | 4.9933 | 0 | 5.5764 | 0 | 0 | 0 | 0 | 5.748 | 0 | 0 | 0 | 0 | 0 | 17.9865 | 18.248199 | 0 | 0 | 0 | 0 | 17.849001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6971 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 625.02368 | 246 | 494.46155 | 64 | 30.106562 | 1.80602 | 1.952352 | 0.182251 | 7,848 | 7.927273 | 39.389729 | 23 | 3.195577 | 0.200324 | 112,241.89 | 203.27359 | 262.44897 | 98.666664 | 32,201 | 53,233.152 | 61.084446 | 13 | 32,477 | 87,812 | 348.79999 | 230 | 5,346 | 277 | 86.635063 | 6.664898 | 5.564315 | 1,352 | 658 | 14.622222 | 1.975309 | 26.014671 | 15.901069 | 11.97124 | 8.024185 | 5.510188 | 3.30198 | 0.578104 | 0.338321 | 0.19002 | 0.10992 | 0.061912 | 0.037101 | 7,349.6665 | 277.60196 | 5.665988 | 216 | 1.014962 | 11 | 4.222222 | 3.375 | 2.546667 | 1.701389 | 1.306122 | 1 | 0.91736 | 0.549375 | 0.520865 | 0.234043 | 0.067019 | 0.052734 | 0.039179 | 0.024658 | 0.01765 | 0.012658 | 0.011187 | 0.006782 | 0.006678 | 0.465912 | 43,255 | 104.97761 | 203.27359 | 143.75334 | 0 | 0 | 26.277779 | 36 | 112 | 22 | 0 | 72 | 0 | 0 | 0 | 58 | 18 | 0 | 96 | 0 | 0 | 0 | 0 | 0 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,549.1367 | 6,850.1382 | 6,546.8896 | 8,534.8574 | 8,827.8662 | 2.019142 | 1.933893 | 2.01959 | 1.552177 | 1.501007 | 19 | 10 | 0.9 | 1.69727 | 33.071415 | 22.343088 | 20.713106 | 15.171983 | 12.369921 | 8.201917 | 32.821415 | 21.489534 | 19.403936 | 14.337819 | 11.519968 | 7.393702 | 0.729365 | 0.457224 | 0.307999 | 0.196408 | 0.129438 | 0.083075 | 5.13693 | 439.99893 | 39.817539 | 20.79217 | 19.232988 | 18.397623 | 0.570265 | 0.312986 | 0.16202 | 0.088391 | 117.30556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45 | 47 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.4 | -1.666667 | 0.166667 | 811.08026 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 809.29938 | 78.139679 | 91.945724 | 169.23366 | 21.84379 | 10.296313 | 11.360349 | 0 | 0 | 35.550434 | 392.71033 | 18.41943 | 52.097443 | 76.124863 | 0 | 0 | 63.830162 | 52.390511 | 263.78134 | 190.54213 | 45.370659 | 0 | 23.859961 | 0 | 24.663788 | 7 |
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2 | BACE_9 | 1 | null | 8.60206 | 556.71503 | 4.701 | 4 | 3 | 5 | 41 | 3 | 3 | 6 | 97.169998 | 87.084999 | 148.33389 | 72.183998 | 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 | 1 | 0 | 0 | 1 | 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 | 1 | 0 | 11 | 0 | 0 | 10 | 3 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 2 | 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 | 4.8664 | 0 | 33.204399 | 0 | 0 | 40.714001 | 5.114 | 0 | 0 | 2.503 | 17.357401 | 0 | 1.5774 | 0 | 0 | 5.5841 | 0 | 6.1918 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6038 | 0 | 0 | 18.574699 | 34.3941 | 9.9033 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8664 | 0 | 3.0186 | 0 | 0 | 4.0714 | 1.7047 | 0 | 0 | 1.2515 | 2.8929 | 0 | 1.5774 | 0 | 0 | 5.5841 | 0 | 6.1918 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6038 | 0 | 0 | 18.574699 | 17.1971 | 9.9033 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 224 | 489 | 266 | 508 | 70 | 31.205173 | 2.024691 | 2.140634 | 0.179014 | 5,704 | 6.956098 | 36.09338 | 33 | 2.961944 | 0.194935 | 332.2514 | 190.32112 | 230.18575 | 87.5 | 25,424 | 37,163 | 37.713264 | 14 | 27,710 | 58,618 | 278.2439 | 194 | 3,454 | 191 | 44.904354 | 6.405833 | 2.097768 | 1,166 | 525 | 12.804878 | 1.701368 | 23.980251 | 15.336926 | 12.224273 | 8.784937 | 6.783939 | 4.67231 | 0.584884 | 0.333411 | 0.185216 | 0.103352 | 0.059508 | 0.03513 | 4,234.728 | 423.25238 | 5.342304 | 63,840 | 1.000234 | 9.5 | 4.444445 | 3.0625 | 2.866667 | 1.541667 | 1.217143 | 0.939236 | 0.587302 | 0.42375 | 0.326395 | 0.206522 | 0.069444 | 0.04375 | 0.041546 | 0.020833 | 0.016015 | 0.012866 | 0.009035 | 0.007705 | 0.006044 | 0.427717 | 28,403 | 103.23085 | 190.32112 | 123.38963 | 0 | 0 | 20.75 | 16 | 67 | 0 | 0 | 0 | 0 | 0 | 0 | 51 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,927.8569 | 4,932.1318 | 4,928.5854 | 6,046.0718 | 6,338.3906 | 1.306653 | 1.305486 | 1.306459 | 1.066643 | 1.017952 | 16 | 8 | 1 | 1.134873 | 28.398766 | 19.909748 | 18.290154 | 15.258466 | 12.806149 | 9.730279 | 28.398766 | 19.909748 | 18.290154 | 15.258466 | 12.34276 | 9.730279 | 0.692653 | 0.432821 | 0.277124 | 0.179511 | 0.112207 | 0.07316 | 4.890214 | 437.67526 | 31.00189 | 14.853516 | 11.787755 | 11.231392 | 0.587253 | 0.34685 | 0.183897 | 0.107534 | 87.083336 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 46 | 33 | 37 | 6 | 2 | 0.333333 | 3 | 72 | -35 | 0.804878 | -2.121212 | 0.060606 | 708.03729 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 706.25641 | 72.883438 | 95.887131 | 97.218269 | 20.673861 | 12.641653 | 5.065188 | 0 | 0 | 0 | 403.66779 | 27.87048 | 35.876671 | 6.779002 | 0 | 0 | 53.205711 | 68.418541 | 299.00003 | 140.68362 | 28.755558 | 0 | 15.87979 | 6.904104 | 24.663788 | 9 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O | BACE_12 | 1 | null | 8.522879 | 621.73712 | 3.6923 | 4 | 3 | 13 | 45 | 3 | 3 | 4 | 106.56 | 112.169 | 168.04111 | 76.471001 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 8 | 0 | 0 | 11 | 3 | 0 | 0 | 3 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 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 | 13.9518 | 0 | 20.937901 | 0 | 0 | 37.788601 | 2.2392 | 0 | 0 | 4.0337 | 11.491 | 0 | 0 | 0 | 0 | 4.6863 | 0 | 5.8331 | 0 | 0 | 0 | 0 | 0 | 8.2655 | 0 | 0 | 0 | 0 | 18.126699 | 55.662201 | 0 | 0 | 0 | 0 | 35.7188 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6506 | 0 | 2.6172 | 0 | 0 | 3.4353 | 0.7464 | 0 | 0 | 1.3446 | 1.6416 | 0 | 0 | 0 | 0 | 4.6863 | 0 | 5.8331 | 0 | 0 | 0 | 0 | 0 | 4.1327 | 0 | 0 | 0 | 0 | 18.126699 | 18.5541 | 0 | 0 | 0 | 0 | 17.8594 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 228 | 627 | 264 | 574 | 72 | 31.035275 | 1.836735 | 1.993063 | 0.179503 | 7,604 | 7.680808 | 39.137543 | 27 | 3.202174 | 0.195785 | 181,980.69 | 210.2218 | 261.07846 | 99 | 31,748 | 51,890 | 58.174816 | 15 | 32,516 | 85,822 | 337.95557 | 223 | 5,173 | 259 | 75.660065 | 6.700946 | 2.720497 | 1,369 | 654 | 14.533334 | 2.011852 | 26.139423 | 15.600613 | 11.727835 | 7.968093 | 5.894897 | 3.404382 | 0.580876 | 0.325013 | 0.177694 | 0.094858 | 0.054582 | 0.03067 | 6,671.6665 | 373.99661 | 5.638259 | 1,296 | 0.975038 | 10 | 4.666667 | 4 | 2.911111 | 1.701389 | 1.383673 | 1.086806 | 0.818594 | 0.558125 | 0.512397 | 0.208333 | 0.070707 | 0.055556 | 0.039339 | 0.021813 | 0.017296 | 0.013254 | 0.010106 | 0.007442 | 0.007426 | 0.443845 | 41,371 | 109.55843 | 210.2218 | 135.57539 | 0 | 0 | 25.5 | 39 | 90 | 0 | 0 | 70 | 0 | 0 | 0 | 42 | 0 | 0 | 72 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,533.8335 | 6,541.5552 | 6,531.7466 | 8,125.8208 | 8,576.124 | 1.694419 | 1.692533 | 1.694762 | 1.372559 | 1.303545 | 19 | 10 | 0.9 | 1.462619 | 32.509495 | 21.586958 | 19.334038 | 15.524338 | 13.097372 | 8.61004 | 32.509495 | 21.586958 | 19.334038 | 15.524338 | 13.097372 | 8.61004 | 0.722433 | 0.449728 | 0.29294 | 0.184814 | 0.121272 | 0.077568 | 5.053276 | 465.96933 | 37.696796 | 18.591265 | 14.897297 | 15.574025 | 0.573995 | 0.334526 | 0.185978 | 0.101268 | 112.16666 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45 | 48 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.533333 | -1.666667 | 0.166667 | 803.43402 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 801.65308 | 87.592743 | 111.01847 | 120.06608 | 0 | 12.653861 | 11.360349 | 0 | 0 | 35.550434 | 425.19211 | 18.41943 | 53.815006 | 43.739349 | 0 | 0 | 63.511436 | 73.922485 | 295.37277 | 164.7838 | 33.334564 | 0.319971 | 23.571255 | 7.98017 | 24.663788 | 12 |
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1 | BACE_13 | 1 | null | 8.522879 | 619.71802 | 3.0942 | 3 | 4 | 13 | 43 | 2 | 3 | 4 | 123.73 | 114.502 | 160.57919 | 72.706001 | 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 | 1 | 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 | 1 | 0 | 8 | 0 | 0 | 12 | 2 | 0 | 0 | 1 | 6 | 0 | 1 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5309 | 0 | 18.9228 | 0 | 0 | 41.882198 | 2.0987 | 0 | 0 | 1.1309 | 11.4516 | 0 | -3.8632 | 0 | 0 | 4.6738 | 0 | 11.9281 | 0 | 0 | 0 | 0 | 0 | 3.3579 | 0 | 0 | 0 | 0 | 17.6896 | 52.563599 | 0 | 0 | 0 | 0 | 47.6553 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6814 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2.3653 | 0 | 0 | 3.4902 | 1.0494 | 0 | 0 | 1.1309 | 1.9086 | 0 | -3.8632 | 0 | 0 | 4.6738 | 0 | 5.9641 | 0 | 0 | 0 | 0 | 0 | 3.3579 | 0 | 0 | 0 | 0 | 17.6896 | 17.5212 | 0 | 0 | 0 | 0 | 15.8851 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6814 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 222 | 633.02368 | 255 | 500.92307 | 67 | 29.701097 | 1.842857 | 1.995158 | 0.183491 | 7,064 | 7.822813 | 38.066448 | 28 | 3.220569 | 0.20994 | 33,437.805 | 193.75096 | 248.33498 | 95.166664 | 29,713 | 51,064.617 | 55.222282 | 14 | 30,666 | 89,494.461 | 328.55814 | 223 | 4,539 | 227 | 79.971184 | 6.603701 | 5.690142 | 1,284 | 610 | 14.186047 | 2.236885 | 24.277281 | 14.949553 | 11.394562 | 8.004324 | 5.728093 | 3.21143 | 0.564588 | 0.32499 | 0.175301 | 0.101321 | 0.05845 | 0.031485 | 6,251 | 366.17578 | 6.427479 | 1,296 | 0.974971 | 11 | 5.111111 | 3.1875 | 2.537778 | 1.930556 | 1.262857 | 0.640625 | 0.694633 | 0.565 | 0.338945 | 0.23913 | 0.078632 | 0.047575 | 0.039043 | 0.028391 | 0.018302 | 0.009421 | 0.011026 | 0.008692 | 0.005136 | 0.480212 | 39,471 | 102.91247 | 193.75096 | 137.23941 | 0 | 0 | 25.027779 | 36 | 92 | 22 | 0 | 138 | 0 | 0 | 0 | 41 | 17 | 0 | 165 | 0 | 0 | 0 | 0 | 0 | 48 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,807.1636 | 5,930.9429 | 5,803.6821 | 7,648.2646 | 8,026.5366 | 1.657562 | 1.625039 | 1.658152 | 1.272472 | 1.214701 | 18 | 9 | 1 | 1.370862 | 31.286959 | 21.278791 | 20.74408 | 15.760329 | 12.767984 | 8.495902 | 31.036959 | 20.457676 | 19.439394 | 14.657866 | 11.751502 | 7.868361 | 0.72179 | 0.444732 | 0.299068 | 0.185543 | 0.119913 | 0.077141 | 5.004319 | 429.7944 | 36.164654 | 16.937037 | 15.183266 | 14.244699 | 0.584911 | 0.32643 | 0.167757 | 0.094513 | 114.05556 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 46 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.55814 | -1.666667 | 0.166667 | 734.80536 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 733.02441 | 61.439693 | 119.82863 | 119.12807 | 0 | 64.35173 | 9.368727 | 0 | 0 | 0 | 360.68851 | 18.41943 | 24.717337 | 6.779002 | 87.23098 | 0 | 78.945702 | 56.490665 | 196.75798 | 189.56383 | 33.920502 | 0 | 15.87979 | 0 | 26.100143 | 13 |
S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C | BACE_14 | 1 | null | 8.522879 | 650.85107 | 3.7235 | 4 | 5 | 15 | 46 | 3 | 4 | 4 | 152.83 | 107.418 | 180.83611 | 81.755997 | 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 | 1 | 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 | 8 | 0 | 0 | 13 | 4 | 0 | 0 | 2 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 4 | 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 | 12.9625 | 0 | 24.5553 | 0 | 0 | 48.374599 | 6.3943 | 0 | 0 | 3.2469 | 10.9618 | 0 | 0 | 0 | 0 | 5.139 | 0 | 18.7792 | 0 | 0 | 0 | 0 | 0 | 3.0324 | 0 | 0 | 0 | 0 | 18.440901 | 72.112 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9615 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.3208 | 0 | 3.0694 | 0 | 0 | 3.7211 | 1.5986 | 0 | 0 | 1.6234 | 2.1924 | 0 | 0 | 0 | 0 | 5.139 | 0 | 6.2597 | 0 | 0 | 0 | 0 | 0 | 3.0324 | 0 | 0 | 0 | 0 | 18.440901 | 18.028 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9615 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 232 | 551.02368 | 265 | 482.76923 | 70 | 31.898321 | 1.858586 | 2.000589 | 0.177058 | 8,335 | 8.05314 | 40.109024 | 27 | 3.323704 | 0.201751 | 44,291.391 | 213.97841 | 270.12289 | 98.166664 | 35,011 | 52,461.461 | 61.277882 | 14 | 36,173 | 80,647.539 | 362.3913 | 249 | 5,216 | 296 | 64.268784 | 6.851758 | 5.557057 | 1,491 | 709 | 15.413043 | 2.326087 | 27.283686 | 16.833261 | 12.772727 | 8.690471 | 6.222011 | 3.355996 | 0.593124 | 0.343536 | 0.190638 | 0.105981 | 0.059827 | 0.031364 | 7,525.6665 | 412.98221 | 6.619025 | 1,296 | 1.030608 | 10 | 4.666667 | 3.5 | 2.786667 | 2.090278 | 1.604082 | 0.817708 | 0.777274 | 0.60375 | 0.450464 | 0.204082 | 0.069652 | 0.05 | 0.037658 | 0.025491 | 0.019326 | 0.01062 | 0.010648 | 0.008271 | 0.006256 | 0.435746 | 47,770 | 110.98436 | 213.97841 | 146.14822 | 0 | 0 | 25.027779 | 70 | 171 | 35 | 0 | 0 | 0 | 0 | 0 | 84 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,938.5073 | 7,070.749 | 6,939.7573 | 9,172.8232 | 9,616.2168 | 1.692254 | 1.66269 | 1.69195 | 1.285625 | 1.225425 | 20 | 10 | 1 | 1.411371 | 33.355873 | 22.939402 | 21.48329 | 16.099312 | 13.395274 | 8.726579 | 33.105873 | 22.045063 | 20.13361 | 15.363609 | 12.536793 | 8.121718 | 0.719693 | 0.449899 | 0.300502 | 0.187361 | 0.120546 | 0.075904 | 5.205349 | 471.66537 | 39.28849 | 19.775335 | 17.331297 | 16.890068 | 0.575414 | 0.322383 | 0.172442 | 0.097457 | 106.97222 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 46 | 49 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.521739 | -1.666667 | 0.166667 | 845.98022 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 844.19934 | 86.636002 | 128.40863 | 155.08244 | 0 | 4.126243 | 14.05309 | 0 | 0 | 0 | 457.67386 | 18.41943 | 49.434673 | 6.779002 | 33.795429 | -0.87756 | 92.293793 | 75.376389 | 291.5567 | 181.6212 | 48.507313 | 0.55013 | 15.87979 | 7.98017 | 24.663788 | 14 |
S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_15 | 1 | null | 8.39794 | 561.65228 | 2.7232 | 3 | 3 | 11 | 38 | 5 | 5 | 3 | 117.6 | 104.556 | 140.0468 | 61.278 | 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 | 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 | 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 | 1 | 2 | 0 | 0 | 0 | 4 | 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 | 18.3498 | 0 | 10.3862 | 0 | 0 | 23.2859 | 3.1168 | 0 | 0 | 0 | 10.2041 | 0 | -2.2417 | 0 | 9.2477 | 5.0976 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6728 | 17.700399 | 15.1235 | 0 | 0 | 0 | 68.501701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.1104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5874 | 0 | 2.0772 | 0 | 0 | 3.881 | 0.7792 | 0 | 0 | 0 | 1.7007 | 0 | -1.1209 | 0 | 9.2477 | 5.0976 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6728 | 17.700399 | 7.5618 | 0 | 0 | 0 | 17.125401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.1104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 589.1322 | 228 | 461.63635 | 61 | 24.561384 | 1.714286 | 1.908566 | 0.201778 | 5,168 | 7.351351 | 34.545589 | 26 | 3.23137 | 0.227267 | 401,402.97 | 162.66774 | 212.28659 | 86.333336 | 21,190 | 36,869.273 | 46.63158 | 15 | 21,190 | 62,158 | 272 | 194 | 2,964 | 174 | 76.405563 | 6.560563 | 5.996195 | 1,100 | 536 | 14.105263 | 2.32133 | 22.147554 | 12.613874 | 11.048679 | 6.92581 | 4.761766 | 2.962333 | 0.58283 | 0.315347 | 0.187266 | 0.09894 | 0.056021 | 0.032199 | 4,411.1665 | 196.52979 | 6.309306 | 216 | 0.946041 | 12 | 5.111111 | 3.5 | 2.808889 | 1.666667 | 1.202449 | 0.881944 | 0.698917 | 0.50125 | 0.384144 | 0.3 | 0.086629 | 0.057377 | 0.049279 | 0.028249 | 0.02038 | 0.015206 | 0.013978 | 0.010665 | 0.008731 | 0.581763 | 28,110 | 89.41391 | 162.66774 | 120.10982 | 0 | 0 | 23.361111 | 9 | 52 | 11 | 0 | 62 | 0 | 0 | 0 | 44 | 22 | 0 | 110 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,309.084 | 4,383.2778 | 4,304.6597 | 5,813.6445 | 6,137.4961 | 1.887922 | 1.853235 | 1.889314 | 1.434201 | 1.368851 | 18 | 9 | 1 | 1.578969 | 28.539022 | 18.380833 | 18.674009 | 13.623326 | 10.805736 | 7.990486 | 28.250347 | 17.683908 | 17.885721 | 12.918208 | 9.919109 | 7.243449 | 0.74343 | 0.442098 | 0.303148 | 0.184546 | 0.116695 | 0.078733 | 4.510464 | 359.38205 | 32.77515 | 13.953197 | 12.356284 | 12.034689 | 0.601065 | 0.330844 | 0.161428 | 0.093315 | 104.25926 | 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 | 686.81421 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 685.03326 | 77.426353 | 73.423126 | 79.82579 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 351.18784 | 38.175629 | 12.853045 | 34.672932 | 54.055416 | 0 | 56.657166 | 35.376312 | 192.23645 | 193.71867 | 33.514153 | 0.980913 | 8.188327 | 0 | 26.385181 | 15 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | BACE_16 | 1 | null | 8.39794 | 582.70111 | 4.4562 | 4 | 3 | 15 | 42 | 2 | 2 | 3 | 95.480003 | 103.836 | 159.0278 | 72.775002 | 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 | 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 | 4 | 0 | 7 | 0 | 0 | 10 | 2 | 0 | 0 | 2 | 8 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.7579 | 0 | 18.793699 | 0 | 0 | 34.4081 | 1.9362 | 0 | 0 | 2.6402 | 14.07 | 0 | 0 | 0 | 0 | 4.9232 | 0 | 5.8629 | 0 | 0 | 0 | 0 | 0 | 4.2754 | 0 | 0 | 0 | 0 | 17.687 | 36.496101 | 8.0346 | 0 | 0 | 0 | 35.289001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4395 | 0 | 2.6848 | 0 | 0 | 3.4408 | 0.9681 | 0 | 0 | 1.3201 | 1.7587 | 0 | 0 | 0 | 0 | 4.9232 | 0 | 5.8629 | 0 | 0 | 0 | 0 | 0 | 4.2754 | 0 | 0 | 0 | 0 | 17.687 | 18.2481 | 8.0346 | 0 | 0 | 0 | 17.644501 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 581 | 234 | 524 | 63 | 28.144903 | 1.8 | 1.954466 | 0.188495 | 6,711 | 7.794425 | 37.43996 | 22 | 3.249694 | 0.213763 | 114,064.24 | 184.08908 | 241.30664 | 92.5 | 27,510 | 45,529 | 56 | 13 | 27,658 | 74,782 | 319.57144 | 213 | 4,476 | 250 | 63.845158 | 6.478394 | 2.403051 | 1,261 | 614 | 14.619047 | 2.113379 | 24.830402 | 14.424637 | 10.589067 | 6.942009 | 4.97714 | 2.876774 | 0.5912 | 0.327833 | 0.179476 | 0.096417 | 0.055302 | 0.031613 | 6,069.8335 | 245.26237 | 5.983928 | 216 | 0.983498 | 10 | 4 | 3.375 | 2.448889 | 1.493056 | 1.141225 | 0.805556 | 0.748299 | 0.405 | 0.430058 | 0.227273 | 0.067797 | 0.053571 | 0.038264 | 0.02297 | 0.017557 | 0.012205 | 0.011512 | 0.006532 | 0.007168 | 0.457682 | 37,230 | 97.461708 | 184.08908 | 126.81239 | 0 | 0 | 24.25 | 20 | 76 | 0 | 0 | 52 | 0 | 0 | 0 | 54 | 0 | 0 | 80 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,689.5356 | 5,696.5649 | 5,687.6167 | 7,222.7295 | 7,646.9219 | 1.911423 | 1.909195 | 1.911839 | 1.522161 | 1.441586 | 19 | 10 | 0.9 | 1.625685 | 30.64769 | 20.124962 | 17.73632 | 13.758643 | 11.366273 | 7.540686 | 30.64769 | 20.124962 | 17.73632 | 13.758643 | 11.366273 | 7.540686 | 0.729707 | 0.457386 | 0.300616 | 0.191092 | 0.126292 | 0.082865 | 4.925508 | 401.07263 | 36.351559 | 18.755434 | 15.640712 | 16.233078 | 0.567234 | 0.325668 | 0.177926 | 0.096991 | 103.83334 | 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 | 778.19788 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 776.41693 | 92.800079 | 102.43847 | 94.147575 | 9.751966 | 12.653861 | 16.425537 | 0 | 0 | 35.550434 | 414.42993 | 28.171394 | 35.876671 | 43.034393 | 0 | 0 | 37.771442 | 88.436226 | 261.31158 | 200.34628 | 35.014828 | 0 | 23.571255 | 0 | 24.663788 | 16 |
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MoleculeNet Benchmark (website)
MoleculeNet is a benchmark specially designed for testing machine learning methods of molecular properties. As we aim to facilitate the development of molecular machine learning method, this work curates a number of dataset collections, creates a suite of software that implements many known featurizations and previously proposed algorithms. All methods and datasets are integrated as parts of the open source DeepChem package(MIT license).
MoleculeNet is built upon multiple public databases. The full collection currently includes over 700,000 compounds tested on a range of different properties. We test the performances of various machine learning models with different featurizations on the datasets(detailed descriptions here), with all results reported in AUC-ROC, AUC-PRC, RMSE and MAE scores.
For users, please cite: Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S. Pappu, Karl Leswing, Vijay Pande, MoleculeNet: A Benchmark for Molecular Machine Learning, arXiv preprint, arXiv: 1703.00564, 2017.
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