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 | pcp stringlengths 4 297 | molt5 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | "(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide(...TRUNCATED) | {"generated_text":"The molecule is a member of the class of pyrroloindoles that is an intermediate i(...TRUNCATED) |
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 | "[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4((...TRUNCATED) | {"generated_text":"The molecule is an organic cation obtained by protonation of the secondary amino (...TRUNCATED) |
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 | "[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4((...TRUNCATED) | {"generated_text":"The molecule is an organic cation obtained by protonation of the secondary amino (...TRUNCATED) |
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 | "[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)pro(...TRUNCATED) | {"generated_text":"The molecule is an organic cation obtained by protonation of the secondary amino (...TRUNCATED) |
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 | "[(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl](...TRUNCATED) | {"generated_text":"The molecule is an organic cation obtained by protonation of the secondary amino (...TRUNCATED) |
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 | "1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-y(...TRUNCATED) | {"generated_text":"The molecule is an ammonium ion resulting from the protonation of the non-formyla(...TRUNCATED) |
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 | "[(2R,3S)-3-[[3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(...TRUNCATED) | {"generated_text":"The molecule is an organic cation obtained by protonation of the secondary amino (...TRUNCATED) |
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 | "[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-3-[[3-(ethylamino)-5-(N-methylsulfonylanilino)(...TRUNCATED) | {"generated_text":"The molecule is an ammonium ion resulting from the protonation of the nitrogen of(...TRUNCATED) |
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 | None | {"generated_text":"The molecule is an organic cation obtained by protonation of the secondary amino (...TRUNCATED) |
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 | "[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-[((...TRUNCATED) | {"generated_text":"The molecule is an ammonium ion resulting from the protonation of the nitrogen of(...TRUNCATED) |
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