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train · 1.21k rows

mol stringlengths 19 139	CID stringlengths 6 9	Class int64 0 1	Model stringclasses 3 values	pIC50 float64 2.54 9.52	MW float64 138 933	AlogP float64 -4.36 7.53	HBA int64 0 9	HBD int64 0 9	RB int64 0 31	HeavyAtomCount int64 10 66	ChiralCenterCount int64 0 6	ChiralCenterCountAllPossible int64 0 9	RingCount int64 0 6	PSA float64 36.9 386	Estate float64 23.3 202	MR float64 39.2 231	Polar float64 19.7 104	sLi_Key int64 0 0	ssBe_Key int64 0 0	ssssBem_Key int64 0 0	sBH2_Key int64 0 0	ssBH_Key int64 0 0	sssB_Key int64 0 0	ssssBm_Key int64 0 0	sCH3_Key int64 0 1	dCH2_Key int64 0 1	ssCH2_Key int64 0 1	tCH_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	ddC_Key int64 0 0	tsC_Key int64 0 1	dssC_Key int64 0 1	aasC_Key int64 0 1	aaaC_Key int64 0 1	ssssC_Key int64 0 1	sNH3_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	dNH_Key int64 0 1	ssNH_Key int64 0 1	aaNH_Key int64 0 1	tN_Key int64 0 1	sssNH_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	ddsN_Key int64 0 0	aasN_Key int64 0 1	ssssN_Key int64 0 0	daaN_Key int64 0 0	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_Key int64 0 1	aaO_Key int64 0 1	aOm_Key int64 0 1	sOm_Key int64 0 1	sF_Key int64 0 1	sSiH3_Key int64 0 0	ssSiH2_Key int64 0 0	sssSiH_Key int64 0 0	ssssSi_Key int64 0 0	sPH2_Key int64 0 0	ssPH_Key int64 0 0	sssP_Key int64 0 0	dsssP_Key int64 0 0	ddsP_Key int64 0 0	sssssP_Key int64 0 0	sSH_Key int64 0 0	dS_Key int64 0 0	ssS_Key int64 0 1	aaS_Key int64 0 1	dssS_Key int64 0 1	ddssS_Key int64 0 1	ssssssS_Key int64 0 0	Sm_Key int64 0 0	sCl_Key int64 0 1	sGeH3_Key int64 0 0	ssGeH2_Key int64 0 0	sssGeH_Key int64 0 0	ssssGe_Key int64 0 0	sAsH2_Key int64 0 0	ssAsH_Key int64 0 0	sssAs_Key int64 0 0	dsssAs_Key int64 0 0	ddsAs_Key int64 0 0	sssssAs_Key int64 0 0	sSeH_Key int64 0 0	dSe_Key int64 0 0	ssSe_Key int64 0 0	aaSe_Key int64 0 0	dssSe_Key int64 0 0	ssssssSe_Key int64 0 0	ddssSe_Key int64 0 0	sBr_Key int64 0 1	sSnH3_Key int64 0 0	ssSnH2_Key int64 0 0	sssSnH_Key int64 0 0	ssssSn_Key int64 0 0	sI_Key int64 0 1	sPbH3_Key int64 0 0	ssPbH2_Key int64 0 0	sssPbH_Key int64 0 0	ssssPb_Key int64 0 0	sLi_Cnt int64 0 0	ssBe_Cnt int64 0 0	ssssBem_Cnt int64 0 0	sBH2_Cnt int64 0 0	ssBH_Cnt int64 0 0	sssB_Cnt int64 0 0	ssssBm_Cnt int64 0 0	sCH3_Cnt int64 0 10	dCH2_Cnt int64 0 1	ssCH2_Cnt int64 0 17	tCH_Cnt int64 0 1	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 18	sssCH_Cnt int64 0 12	ddC_Cnt int64 0 0	tsC_Cnt int64 0 2	dssC_Cnt int64 0 10	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 2	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	dNH_Cnt int64 0 1	ssNH_Cnt int64 0 6	aaNH_Cnt int64 0 2	tN_Cnt int64 0 2	sssNH_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 3	sssN_Cnt int64 0 2	ddsN_Cnt int64 0 0	aasN_Cnt int64 0 1	ssssN_Cnt int64 0 0	daaN_Cnt int64 0 0	sOH_Cnt int64 0 3	dO_Cnt int64 0 7	ssO_Cnt int64 0 4	aaO_Cnt int64 0 1	aOm_Cnt int64 0 4	sOm_Cnt int64 0 4	sF_Cnt int64 0 10	sSiH3_Cnt int64 0 0	ssSiH2_Cnt int64 0 0	sssSiH_Cnt int64 0 0	ssssSi_Cnt int64 0 0	sPH2_Cnt int64 0 0	ssPH_Cnt int64 0 0	sssP_Cnt int64 0 0	dsssP_Cnt int64 0 0	ddsP_Cnt int64 0 0	sssssP_Cnt int64 0 0	sSH_Cnt int64 0 0	dS_Cnt int64 0 0	ssS_Cnt int64 0 1	aaS_Cnt int64 0 1	dssS_Cnt int64 0 1	ddssS_Cnt int64 0 2	ssssssS_Cnt int64 0 0	Sm_Cnt int64 0 0	sCl_Cnt int64 0 2	sGeH3_Cnt int64 0 0	ssGeH2_Cnt int64 0 0	sssGeH_Cnt int64 0 0	ssssGe_Cnt int64 0 0	sAsH2_Cnt int64 0 0	ssAsH_Cnt int64 0 0	sssAs_Cnt int64 0 0	dsssAs_Cnt int64 0 0	ddsAs_Cnt int64 0 0	sssssAs_Cnt int64 0 0	sSeH_Cnt int64 0 0	dSe_Cnt int64 0 0	ssSe_Cnt int64 0 0	aaSe_Cnt int64 0 0	dssSe_Cnt int64 0 0	ssssssSe_Cnt int64 0 0	ddssSe_Cnt int64 0 0	sBr_Cnt int64 0 1	sSnH3_Cnt int64 0 0	ssSnH2_Cnt int64 0 0	sssSnH_Cnt int64 0 0	ssssSn_Cnt int64 0 0	sI_Cnt int64 0 1	sPbH3_Cnt int64 0 0	ssPbH2_Cnt int64 0 0	sssPbH_Cnt int64 0 0	ssssPb_Cnt int64 0 0	sLi_Sum int64 0 0	ssBe_Sum int64 0 0	ssssBem_Sum int64 0 0	sBH2_Sum int64 0 0	ssBH_Sum int64 0 0	sssB_Sum int64 0 0	ssssBm_Sum int64 0 0	sCH3_Sum float64 0 49.7	dCH2_Sum int64 0 7	ssCH2_Sum float64 -0.74 57.1	tCH_Sum int64 0 8	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 66.3	sssCH_Sum float64 -4.79 14.3	ddC_Sum int64 0 0	tsC_Sum float64 0 10.2	dssC_Sum float64 -0.02 15.6	aasC_Sum float64 0 20.2	aaaC_Sum float64 0 5.2	ssssC_Sum float64 -15.56 4.26	sNH3_Sum float64 0 9.06	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	dNH_Sum int64 0 13	ssNH_Sum float64 0 34.2	aaNH_Sum float64 0 8.57	tN_Sum float64 0 21.8	sssNH_Sum int64 0 4	dsN_Sum float64 0 14.9	aaN_Sum float64 0 18	sssN_Sum float64 0 8.57	ddsN_Sum int64 0 0	aasN_Sum float64 0 4.37	ssssN_Sum int64 0 0	daaN_Sum int64 0 0	sOH_Sum float64 0 51.3	dO_Sum float64 0 131	ssO_Sum float64 0 35.7	aaO_Sum float64 0 9.71	aOm_Sum float64 0 60.5	sOm_Sum float64 0 82.2	sF_Sum float64 0 150	sSiH3_Sum int64 0 0	ssSiH2_Sum int64 0 0	sssSiH_Sum int64 0 0	ssssSi_Sum int64 0 0	sPH2_Sum int64 0 0	ssPH_Sum int64 0 0	sssP_Sum int64 0 0	dsssP_Sum int64 0 0	ddsP_Sum int64 0 0	sssssP_Sum int64 0 0	sSH_Sum int64 0 0	dS_Sum int64 0 0	ssS_Sum float64 0 4.02	aaS_Sum float64 0 3.71	dssS_Sum float64 -0.15 0.28	ddssS_Sum float64 -6.37 0	ssssssS_Sum int64 0 0	Sm_Sum int64 0 0	sCl_Sum float64 0 16	sGeH3_Sum int64 0 0	ssGeH2_Sum int64 0 0	sssGeH_Sum int64 0 0	ssssGe_Sum int64 0 0	sAsH2_Sum int64 0 0	ssAsH_Sum int64 0 0	sssAs_Sum int64 0 0	dsssAs_Sum int64 0 0	ddsAs_Sum int64 0 0	sssssAs_Sum int64 0 0	sSeH_Sum int64 0 0	dSe_Sum int64 0 0	ssSe_Sum int64 0 0	aaSe_Sum int64 0 0	dssSe_Sum int64 0 0	ssssssSe_Sum int64 0 0	ddssSe_Sum int64 0 0	sBr_Sum int64 0 5	sSnH3_Sum int64 0 0	ssSnH2_Sum int64 0 0	sssSnH_Sum int64 0 0	ssssSn_Sum int64 0 0	sI_Sum float64 0 3.8	sPbH3_Sum int64 0 0	ssPbH2_Sum int64 0 0	sssPbH_Sum int64 0 0	ssssPb_Sum int64 0 0	sLi_Avg int64 0 0	ssBe_Avg int64 0 0	ssssBem_Avg int64 0 0	sBH2_Avg int64 0 0	ssBH_Avg int64 0 0	sssB_Avg int64 0 0	ssssBm_Avg int64 0 0	sCH3_Avg float64 0 5.29	dCH2_Avg int64 0 7	ssCH2_Avg float64 -0.37 3.56	tCH_Avg int64 0 8	dsCH_Avg float64 0 4.43	aaCH_Avg float64 0 4.35	sssCH_Avg float64 -3.57 2.87	ddC_Avg int64 0 0	tsC_Avg float64 0 5.1	dssC_Avg float64 -0.01 2.81	aasC_Avg float64 0 3.29	aaaC_Avg float64 0 2.6	ssssC_Avg float64 -5.44 2.34	sNH3_Avg float64 0 9.06	sNH2_Avg float64 0 11	ssNH2_Avg float64 0 5.94	dNH_Avg int64 0 13	ssNH_Avg float64 0 6.98	aaNH_Avg float64 0 5.52	tN_Avg float64 0 12.9	sssNH_Avg int64 0 4	dsN_Avg float64 0 7.78	aaN_Avg float64 0 8.15	sssN_Avg float64 0 5.46	ddsN_Avg int64 0 0	aasN_Avg float64 0 4.37	ssssN_Avg int64 0 0	daaN_Avg int64 0 0	sOH_Avg float64 0 19.4	dO_Avg float64 0 21.2	ssO_Avg float64 0 10.2	aaO_Avg float64 0 9.71	aOm_Avg float64 0 15.2	sOm_Avg float64 0 21.7	sF_Avg float64 0 20.9	sSiH3_Avg int64 0 0	ssSiH2_Avg int64 0 0	sssSiH_Avg int64 0 0	ssssSi_Avg int64 0 0	sPH2_Avg int64 0 0	ssPH_Avg int64 0 0	sssP_Avg int64 0 0	dsssP_Avg int64 0 0	ddsP_Avg int64 0 0	sssssP_Avg int64 0 0	sSH_Avg int64 0 0	dS_Avg int64 0 0	ssS_Avg float64 0 4.02	aaS_Avg float64 0 3.71	dssS_Avg float64 -0.15 0.28	ddssS_Avg float64 -3.78 0	ssssssS_Avg int64 0 0	Sm_Avg int64 0 0	sCl_Avg float64 0 8.45	sGeH3_Avg int64 0 0	ssGeH2_Avg int64 0 0	sssGeH_Avg int64 0 0	ssssGe_Avg int64 0 0	sAsH2_Avg int64 0 0	ssAsH_Avg int64 0 0	sssAs_Avg int64 0 0	dsssAs_Avg int64 0 0	ddsAs_Avg int64 0 0	sssssAs_Avg int64 0 0	sSeH_Avg int64 0 0	dSe_Avg int64 0 0	ssSe_Avg int64 0 0	aaSe_Avg int64 0 0	dssSe_Avg int64 0 0	ssssssSe_Avg int64 0 0	ddssSe_Avg int64 0 0	sBr_Avg int64 0 5	sSnH3_Avg int64 0 0	ssSnH2_Avg int64 0 0	sssSnH_Avg int64 0 0	ssssSn_Avg int64 0 0	sI_Avg float64 0 3.8	sPbH3_Avg int64 0 0	ssPbH2_Avg int64 0 0	sssPbH_Avg int64 0 0	ssssPb_Avg int64 0 0	First Zagreb (ZM1) int64 44 314	First Zagreb index by valence vertex degrees (ZM1V) float64 105 1k	Second Zagreb (ZM2) int64 47 357	Second Zagreb index by valence vertex degrees (ZM2V) float64 102 808	Polarity (Pol) int64 10 97	Narumi Simple Topological (NST) float64 6.36 41.7	Narumi Harmonic Topological (NHT) float64 1.57 2.16	Narumi Geometric Topological (NGT) float64 1.75 2.23	Total structure connectivity (TSC) float64 0.15 0.4	Wiener (W) int64 127 24.3k	Mean Wiener (MW) float64 2.6 11.3	Xu (Xu) float64 10.2 53.8	Quadratic (QIndex) int64 5 37	Radial centric (RC) float64 1.82 3.9	Mean Square Distance Balaban (MSDB) float64 0.17 0.34	Superpendentic (SP) float64 8.77 152,394B	Harary (Har) float64 22.1 339	Log of product of row sums (LPRS) float64 32.1 434	Pogliani (Pog) float64 21.5 151	Schultz Molecular Topological (SMT) int64 529 95.3k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 176k	Mean Distance Degree Deviation (MDDD) float64 3.45 123	Ramification (Ram) int64 2 23	Gutman Molecular Topological (GMT) int64 452 92.6k	Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 314k	Average vertex distance degree (AVDD) float64 25.4 736	Unipolarity (UP) int64 19 528	Centralization (CENT) int64 64 13.8k	Variation (VAR) int64 15 536	Molecular electrotopological variation (MEV) float64 7.3 160	Maximal electrotopological positive variation (MEPV) float64 1.62 7.76	Maximal electrotopological negative variation (MENV) float64 1.12 7.17	Eccentric connectivity (ECCc) int64 102 3k	Eccentricity (ECC) int64 51 1.52k	Average eccentricity (AECC) float64 4.64 23	Eccentric (DECC) float64 0.76 3.4	Valence connectivity index chi-0 (vX0) float64 5.63 38.5	Valence connectivity index chi-1 (vX1) float64 3.16 21.9	Valence connectivity index chi-2 (vX2) float64 2.27 17.7	Valence connectivity index chi-3 (vX3) float64 1.4 11	Valence connectivity index chi-4 (vX4) float64 0.87 7.88	Valence connectivity index chi-5 (vX5) float64 0.39 5.23	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.39	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.25	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.13	Average valence connectivity index chi-4 (AvX4) float64 0.03 0.08	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 94.8 24.1k	First Mohar (FM) float64 -114.95 723	Second Mohar (SM) float64 1.28 11.6	Spanning tree number (STN) int64 1 37.8k	Kier benzene-likeliness index (KBLI) float64 0.77 1.18	Topological charge index of order 1 (TCI1) float64 2 18.5	Topological charge index of order 2 (TCI2) float64 0.89 8	Topological charge index of order 3 (TCI3) float64 0.25 5.04	Topological charge index of order 4 (TCI4) float64 0.34 4.87	Topological charge index of order 5 (TCI5) float64 0.15 3.12	Topological charge index of order 6 (TCI6) float64 0 2.14	Topological charge index of order 7 (TCI7) float64 0 2	Topological charge index of order 8 (TCI8) float64 0 1.56	Topological charge index of order 9 (TCI9) float64 0 1.05	Topological charge index of order 10 (TCI10) float64 0 1	Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4	Mean topological charge index of order 2 (MTCI2) float64 0.05 0.13	Mean topological charge index of order 3 (MTCI3) float64 0.03 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.02 0.06	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05	Mean topological charge index of order 6 (MTCI6) float64 0 0.05	Mean topological charge index of order 7 (MTCI7) float64 0 0.03	Mean topological charge index of order 8 (MTCI8) float64 0 0.03	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.02	Global topological charge (GTC) float64 0.3 0.74	Hyper-distance-path index (HDPI) int64 296 197k	Reciprocal hyper-distance-path index (RHDPI) float64 16.7 157	Square reciprocal distance sum (SRDS) float64 22.1 339	Modified Randic connectivity (MRC) float64 29.9 199	Balaban centric (BC) int64 0 249	Lopping centric (LC) int64 0 2	Kier Hall electronegativity (KHE) float64 5.67 42.3	Sum of topological distances between N..N (STD(N N)) int64 0 272	Sum of topological distances between N..O (STD(N O)) int64 0 1.24k	Sum of topological distances between N..S (STD(N S)) int64 0 55	Sum of topological distances between N..P (STD(N P)) int64 0 0	Sum of topological distances between N..F (STD(N F)) int64 0 248	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 56	Sum of topological distances between N..I (STD(N I)) int64 0 29	Sum of topological distances between O..O (STD(O O)) int64 0 1.41k	Sum of topological distances between O..S (STD(O S)) int64 0 84	Sum of topological distances between O..P (STD(O P)) int64 0 0	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between O..I (STD(O I)) int64 0 34	Sum of topological distances between S..S (STD(S S)) int64 0 6	Sum of topological distances between S..P (STD(S P)) int64 0 0	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32	Sum of topological distances between S..Br (STD(S Br)) int64 0 7	Sum of topological distances between S..I (STD(S I)) int64 0 0	Sum of topological distances between P..P (STD(P P)) int64 0 0	Sum of topological distances between P..F (STD(P F)) int64 0 0	Sum of topological distances between P..Cl (STD(P Cl)) int64 0 0	Sum of topological distances between P..Br (STD(P Br)) int64 0 0	Sum of topological distances between P..I (STD(P I)) int64 0 0	Sum of topological distances between F..F (STD(F F)) int64 0 465	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64	Sum of topological distances between F..Br (STD(F Br)) int64 0 33	Sum of topological distances between F..I (STD(F I)) int64 0 26	Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 12	Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 30	Sum of topological distances between Cl..I (STD(Cl I)) int64 0 12	Sum of topological distances between Br..Br (STD(Br Br)) int64 0 0	Sum of topological distances between Br..I (STD(Br I)) int64 0 0	Sum of topological distances between I..I (STD(I I)) int64 0 0	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 22.2k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 94 22.2k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 22.2k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 116 28.9k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 119 30.6k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.26 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.25 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.26 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 1.04 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.99 4.39	Topological diameter (TD) int64 6 30	Topological radius (TR) int64 3 15	Petitjean 2D shape (PJ2DS) float64 0.75 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 50.4	Solvation connectivity index chi-1 (SCIX1) float64 4.83 30.7	Solvation connectivity index chi-2 (SCIX2) float64 3.91 29.1	Solvation connectivity index chi-3 (SCIX3) float64 2.83 21.8	Solvation connectivity index chi-4 (SCIX4) float64 2.03 16.6	Solvation connectivity index chi-5 (SCIX5) float64 1.18 11.6	Connectivity index chi-0 (CIX0) float64 7.4 50.4	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 30.7	Connectivity index chi-2 (CIX2) float64 3.91 29	Connectivity index chi-3 (CIX3) float64 2.83 21	Connectivity index chi-4 (CIX4) float64 2.03 16.2	Connectivity index chi-5 (CIX5) float64 1.18 11.1	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 6.26	reciprocal distance square Randic-type index (RDSR) float64 46 720	1-path Kier alpha-modified shape index (KAMS1) float64 8.07 64	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 33.6	3-path Kier alpha-modified shape index (KAMS3) float64 4 28.6	Kier flexibility (KF) float64 2.25 32.6	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 194	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 4 (RNGCNT4) int64 0 1	Ring Count 5 (RNGCNT5) int64 0 2	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 7 (RNGCNT7) int64 0 1	Ring Count 8 (RNGCNT8) int64 0 0	Ring Count 9 (RNGCNT9) int64 0 0	Ring Count 10 (RNGCNT10) int64 0 0	Ring Count 11 (RNGCNT11) int64 0 0	Ring Count 12 (RNGCNT12) int64 0 0	Ring Count 13 (RNGCNT13) int64 0 0	Ring Count 14 (RNGCNT14) int64 0 0	Ring Count 15 (RNGCNT15) int64 0 1	Ring Count 16 (RNGCNT16) int64 0 1	Ring Count 17 (RNGCNT17) int64 0 0	Ring Count 18 (RNGCNT18) int64 0 0	Ring Count 19 (RNGCNT19) int64 0 0	Ring Count 20 (RNGCNT20) int64 0 0	Atom Count (ATMCNT) int64 10 66	Bond Count (BNDCNT) int64 10 66	Atoms in Ring System (ATMRNGCNT) int64 0 32	Bonds in Ring System (BNDRNGCNT) int64 0 34	Cyclomatic number (CYCLONUM) int64 0 6	Number of ring systems (NRS) int64 -1 5	Normalized number of ring systems (NNRS) float64 -0.25 1	Ring Fusion degree (RFD) float64 -4 5	Ring perimeter (RNGPERM) int64 0 66	Ring bridge count (RNGBDGE) int64 -32 0	Molecule cyclized degree (MCD) float64 0 0.96	Ring Fusion density (RFDELTA) float64 -2.67 0	Ring complexity index (RCI) float64 -0.06 0.21	Van der Waals surface area (VSA) float64 163 1.29k	MR1 (MR1) float64 -3.5 108	MR2 (MR2) int64 0 0	MR3 (MR3) int64 0 0	MR4 (MR4) int64 0 0	MR5 (MR5) int64 0 0	MR6 (MR6) int64 0 0	MR7 (MR7) int64 0 0	MR8 (MR8) float64 163 1.18k	ALOGP1 (ALOGP1) float64 0 257	ALOGP2 (ALOGP2) float64 -5.54 171	ALOGP3 (ALOGP3) float64 20.1 379	ALOGP4 (ALOGP4) float64 -3.15 62	ALOGP5 (ALOGP5) float64 0 116	ALOGP6 (ALOGP6) float64 0 78.1	ALOGP7 (ALOGP7) float64 0 76.8	ALOGP8 (ALOGP8) float64 0 28.7	ALOGP9 (ALOGP9) float64 -0.82 53.3	ALOGP10 (ALOGP10) float64 59.2 613	PEOE1 (PEOE1) float64 -3.8 196	PEOE2 (PEOE2) float64 0 145	PEOE3 (PEOE3) float64 0 116	PEOE4 (PEOE4) float64 -0.3 123	PEOE5 (PEOE5) float64 -1.24 94.8	PEOE6 (PEOE6) float64 0 160	PEOE7 (PEOE7) float64 4.45 124	PEOE8 (PEOE8) float64 1.92 507	PEOE9 (PEOE9) float64 0 379	PEOE10 (PEOE10) float64 -2.22 91.2	PEOE11 (PEOE11) float64 -7.29 29.8	PEOE12 (PEOE12) float64 -6.11 48.1	PEOE13 (PEOE13) float64 -7.38 16.4	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 2 1.55k
Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_42	1	Train	7.853872	433.3988	5.0799	3	0	7	31	1	1	3	67.919998	91.251999	99.470001	46.867001	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	3	0	0	7	1	0	2	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4608	0	4.4589	0	0	19.0278	-2.3552	0	8.1715	1.4851	4.8297	0	-0.8209	0	9.0859	0	0	0	0	0	0	6.0407	0	2.5343	0	0	0	0	0	16.0634	5.8658	0	0	0	62.912102	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4608	0	1.4863	0	0	2.7183	-2.3552	0	4.0858	0.7426	0.9659	0	-0.8209	0	9.0859	0	0	0	0	0	0	6.0407	0	2.5343	0	0	0	0	0	16.0634	5.8658	0	0	0	15.728	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	160	572	191	482	53	20.977865	1.797102	1.967385	0.218333	2,698	5.802151	28.752415	21	2.945142	0.218266	3,886.1509	126.11301	159.03659	71.5	11,085	22,664	35.494278	11	10,932	45,304	174.06451	113	1,893	171	60.284447	6.29786	4.330233	754	366	11.806452	1.735692	16.540255	9.3299	6.736401	4.77991	3.120728	1.931245	0.533557	0.282724	0.143328	0.074686	0.038528	0.019707	2,195.0667	119.20198	3.795643	180	0.848173	7.5	4.666667	3.298611	2.175556	1.514445	1.137914	0.778699	0.424304	0.356574	0.168658	0.227273	0.099291	0.062238	0.041048	0.028574	0.024211	0.01854	0.011166	0.011143	0.006746	0.523484	11,650	72.82399	126.11301	95.082771	0	0	19.25	6	30	0	0	108	0	0	0	7	0	0	64	0	0	0	0	0	0	0	0	0	0	0	0	0	0	66	0	0	0	0	0	0	0	0	0	2,102.2976	2,105.5754	2,098.4011	2,695.5874	2,868.3718	2.217193	2.214479	2.220102	1.802154	1.713278	16	8	1	1.734051	22.595648	14.789766	13.385446	11.172125	8.791266	6.475043	22.595648	14.789766	13.385446	11.172125	8.791266	6.275059	0.728892	0.448175	0.284797	0.174564	0.108534	0.067474	3.965184	283.4093	25.388872	11.26121	8.241395	9.222884	0.580167	0.340928	0.182801	0.104193	91.25	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	479.16974	28.375778	0	0	0	0	0	0	450.79395	40.797089	53.953518	56.947674	9.751966	52.503624	10.745362	0	28.375778	17.775217	208.3195	0	58.561817	27.482035	36.484203	14.038015	25.739992	47.347267	90.487183	124.09721	36.709339	3.271739	7.98017	0	6.970751	42
FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_403	1	Test	8	387.3551	4.097	3	0	5	28	1	1	3	67.919998	80.584999	89.885201	43.287998	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	1	0	0	8	1	0	2	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4812	0	0.2139	0	0	23.312201	-2.331	0	7.2242	1.5937	5.3704	0	-0.6989	0	9.0291	0	0	0	0	0	0	6.0312	0	2.5642	0	0	0	0	0	15.8651	5.8331	0	0	0	44.572201	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4812	0	0.2139	0	0	2.914	-2.331	0	3.6121	0.7969	1.3426	0	-0.6989	0	9.0291	0	0	0	0	0	0	6.0312	0	2.5642	0	0	0	0	0	15.8651	5.8331	0	0	0	14.8574	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	146	508	175	439	48	19.186106	1.816216	1.984205	0.2283	1,983	5.246032	26.206165	20	2.783389	0.217632	1,129.8309	110.24531	137.91562	64	8,223	16,861	27.852041	10	8,115	33,731	141.64285	91	1,418	128	47.225819	6.110674	4.293073	593	287	10.25	1.607143	14.825427	8.224252	5.963675	4.317196	2.919152	1.782828	0.52948	0.274142	0.13869	0.073173	0.03841	0.019592	1,580.4667	94.711754	3.2229	180	0.822425	7	4	3.111111	1.922222	1.292222	0.92576	0.566008	0.379204	0.285324	0.090909	0.233333	0.093023	0.064815	0.039229	0.026372	0.023144	0.017688	0.013076	0.010974	0.005682	0.521654	7,759	65.431221	110.24531	85.75264	0	0	17	6	30	0	0	81	0	0	0	7	0	0	43	0	0	0	0	0	0	0	0	0	0	0	0	0	0	30	0	0	0	0	0	0	0	0	0	1,524.5178	1,526.926	1,521.9393	2,007.6368	2,143.0303	2.267148	2.264364	2.269742	1.802712	1.709217	14	7	1	1.758695	20.31119	13.379083	12.160554	10.129917	8.186192	5.96919	20.31119	13.379083	12.160554	10.129917	8.186192	5.769205	0.7254	0.445969	0.282804	0.171694	0.107713	0.067084	3.715016	249.1873	22.507435	9.753987	7.237882	7.840616	0.580253	0.342752	0.191323	0.111432	80.583336	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	422.328	28.375778	0	0	0	0	0	0	393.95221	31.898363	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	175.25189	0	40.543346	27.72529	36.484203	14.038015	34.319988	39.612499	46.657413	127.41508	37.30949	3.271739	7.98017	0	6.970751	403
FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_404	1	Test	8	401.38171	4.4182	3	0	6	29	1	1	3	67.919998	82.084999	94.652603	45.123001	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	2	0	0	8	1	0	2	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.521	0	2.193	0	0	23.9466	-2.3156	0	8.3014	1.6842	5.7106	0	-0.6498	0	9.110601	0	0	0	0	0	0	6.1215	0	2.6126	0	0	0	0	0	16.0376	5.8843	0	0	0	45.485901	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.521	0	1.0965	0	0	2.9933	-2.3156	0	4.1507	0.8421	1.4276	0	-0.6498	0	9.110601	0	0	0	0	0	0	6.1215	0	2.6126	0	0	0	0	0	16.0376	5.8843	0	0	0	15.162	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	150	512	179	443	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	66	9,217	18,509	30.846611	10	9,102	36,286	153.79311	99	1,589	148	48.256516	6.167409	4.289539	661	320	11.034483	1.633769	15.532534	8.724252	6.269027	4.469872	2.99549	1.840043	0.535605	0.281427	0.142478	0.074498	0.038902	0.02	1,799.3334	104.23069	3.508567	180	0.844282	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.75264	0	0	17.5	6	30	0	0	84	0	0	0	7	0	0	45	0	0	0	0	0	0	0	0	0	0	0	0	0	0	32	0	0	0	0	0	0	0	0	0	1,727.3334	1,729.8331	1,724.66	2,229.4495	2,370.1018	2.221467	2.218955	2.223793	1.794707	1.707317	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05508	23.485882	10.423879	7.783682	8.441861	0.577485	0.338732	0.187455	0.107387	82.083336	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	448.69223	28.375778	0	0	0	0	0	0	420.31647	36.347725	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	197.16678	0	58.561817	9.706819	36.484203	14.038015	34.319988	42.897907	68.572296	134.85938	31.029167	3.271739	7.98017	0	6.970751	404
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO	BACE_405	1	Test	8	399.39069	3.4782	4	1	6	29	1	1	3	88.150002	80.084999	96.344704	45.851002	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	2	0	0	8	1	0	2	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	1	1	1	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.5468	0	3.1757	0	0	24.3036	-2.3015	0	8.6758	1.7461	5.9061	0	-0.6126	0	9.1482	0	0	0	0	0	0	6.1663	0	2.643	0	0	0	0	13.1499	16.102699	5.9101	0	0	0	29.565901	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.5468	0	1.5878	0	0	3.038	-2.3015	0	4.3379	0.873	1.4765	0	-0.6126	0	9.1482	0	0	0	0	0	0	6.1663	0	2.643	0	0	0	0	13.1499	16.102699	5.9101	0	0	0	14.7829	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	150	488	179	439	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	65.5	9,217	18,011	30.846611	10	9,102	34,266	153.79311	99	1,589	148	45.976917	6.183938	4.28065	661	320	11.034483	1.633769	15.601783	8.773218	6.303651	4.487185	3.004146	1.844371	0.537992	0.283007	0.143265	0.074786	0.039015	0.020048	1,799.3334	104.23069	3.508567	180	0.849021	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.399086	0	0	17.25	6	60	0	0	54	0	0	0	30	0	0	52	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	1,729.6666	1,731.6532	1,727.9781	2,215.8357	2,343.0742	2.219446	2.217382	2.220914	1.802486	1.721341	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05508	23.54348	10.463674	7.816867	8.494871	0.577485	0.338732	0.187455	0.107387	80.083336	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	454.89359	28.375778	0	0	0	0	0	0	426.51782	35.740719	79.172012	65.136002	9.751966	52.503624	5.065188	0	28.375778	0	179.1483	16.638498	40.543346	9.706819	36.484203	14.038015	34.319988	42.897907	75.409569	127.41508	31.029167	3.271739	16.168497	0	6.970751	405
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO	BACE_406	1	Test	8	427.44379	4.3906	4	1	8	31	1	1	3	88.150002	83.084999	105.5467	49.521	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	4	0	0	8	1	0	2	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	1	1	1	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.6017	0	9.4017	0	0	25.0569	-2.2798	0	9.5367	1.8617	6.2714	0	-0.5569	0	9.2663	0	0	0	0	0	0	6.287	0	2.7078	0	0	0	0	13.7273	16.3512	5.9872	0	0	0	29.8568	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.6017	0	2.3504	0	0	3.1321	-2.2798	0	4.7683	0.9309	1.5678	0	-0.5569	0	9.2663	0	0	0	0	0	0	6.287	0	2.7078	0	0	0	0	13.7273	16.3512	5.9872	0	0	0	14.9284	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	158	496	187	447	51	21.265547	1.832512	1.985728	0.216851	2,812	6.047312	29.022411	20	3.035359	0.229514	2,036.9507	124.17592	160.26256	69.5	11,569	21,709	38.089489	10	11,452	39,624	181.41936	118	1,966	188	47.160782	6.26524	4.277449	808	391	12.612904	1.898023	17.015997	9.773218	7.010758	4.960271	3.273436	1.979016	0.548903	0.296158	0.152408	0.080004	0.041436	0.021053	2,325.0667	126.26157	4.294224	180	0.888474	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.411958	0.330949	0.172842	0.212121	0.086957	0.061002	0.036966	0.02485	0.02104	0.01572	0.01177	0.010029	0.006648	0.480455	12,796	71.777298	124.17592	94.399086	0	0	18.25	6	66	0	0	54	0	0	0	34	0	0	56	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	2,223.4644	2,225.5974	2,221.6565	2,746.4885	2,883.2869	2.104542	2.102876	2.105722	1.758997	1.689571	17	9	0.888889	1.665212	22.43251	14.879083	13.221214	10.879917	8.729959	6.288477	22.43251	14.879083	13.221214	10.879917	8.729959	6.088493	0.723629	0.450881	0.287418	0.175483	0.110506	0.06841	4.048278	278.18408	25.504347	11.841005	8.973033	9.741841	0.572486	0.333008	0.182789	0.103149	83.083336	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	507.62207	28.375778	0	0	0	0	0	0	479.24631	44.639442	79.172012	65.136002	9.751966	52.503624	5.065188	0	28.375778	0	222.97807	16.638498	40.543346	9.706819	36.484203	14.038015	34.319988	51.796631	119.23934	127.41508	31.029167	3.271739	16.168497	0	6.970751	406
Fc1ccc(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_407	1	Test	8	425.3768	3.8232	4	0	8	30	1	1	3	77.150002	89.751999	99.549301	45.16	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	3	0	0	7	1	0	0	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	2	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4642	0	4.0396	0	0	19.075001	-2.354	0	0	1.4931	4.7909	0	-0.8199	0	9.0938	0	0	0	0	0	0	6.0538	0	2.539	0	0	0	0	0	16.0874	13.5428	0	0	0	63.240898	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4642	0	1.3465	0	0	2.725	-2.354	0	0	0.7465	0.9582	0	-0.8199	0	9.0938	0	0	0	0	0	0	6.0538	0	2.539	0	0	0	0	0	16.0874	6.7714	0	0	0	15.8102	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	156	576	187	478	52	20.284718	1.791045	1.966307	0.222032	2,414	5.549425	27.83107	21	2.830868	0.21489	3,070.5085	121.35217	151.58711	70.5	9,941	20,716	32.119999	11	9,793	42,167	160.93333	104	1,708	150	62.737377	6.173798	4.3344	684	332	11.066667	1.622222	15.948503	8.969146	6.483662	4.621821	3.037385	1.893232	0.531617	0.280286	0.140949	0.073362	0.037967	0.019518	1,939.3667	108.71594	3.469323	180	0.840857	7.5	4.666667	3.298611	2.175556	1.514445	1.137914	0.747449	0.411958	0.340949	0.152129	0.234375	0.101449	0.063435	0.041838	0.029124	0.024737	0.018686	0.01177	0.011365	0.006915	0.536779	9,945	70.685356	121.35217	92.991013	0	0	19.25	6	48	0	0	105	0	0	0	22	0	0	91	0	0	0	0	0	0	0	0	0	0	0	0	0	0	63	0	0	0	0	0	0	0	0	0	1,875.8988	1,879.41	1,872.2977	2,723.9302	2,946.0176	2.257224	2.253888	2.260235	1.637961	1.53194	15	8	0.875	1.762165	21.88854	14.289766	13.031892	10.922125	8.61449	6.340542	21.88854	14.289766	13.031892	10.922125	8.61449	6.140558	0.729618	0.446555	0.283302	0.173367	0.107681	0.066745	3.856257	273.4971	24.407978	10.587288	7.69983	8.61381	0.582839	0.343959	0.185329	0.106701	89.75	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	467.69562	0	0	0	0	0	0	0	467.69562	44.348953	53.953518	56.947674	19.503931	51.036274	15.810551	0	0	17.775217	208.3195	9.751966	58.561817	27.482035	36.484203	0	25.739992	44.061863	67.104942	138.51161	36.094353	8.951914	7.98017	0	6.970751	407
FC(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_408	1	Test	8	425.3768	3.9234	4	0	8	30	1	1	3	77.150002	89.917999	98.879501	45.16	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	2	0	0	8	2	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	2	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.5036	0	2.394	0	0	23.7178	-3.8534	0	0	1.6229	5.4588	0	-0.7071	0	9.1332	0	0	0	0	0	0	6.1299	0	2.5928	0	0	0	0	0	16.141199	13.7192	0	0	0	61.207901	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.5036	0	1.197	0	0	2.9647	-1.9267	0	0	0.8115	1.3647	0	-0.7071	0	9.1332	0	0	0	0	0	0	6.1299	0	2.5928	0	0	0	0	0	16.141199	6.8596	0	0	0	15.302	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	156	574	185	473	50	20.284718	1.791045	1.966307	0.222032	2,479	5.698851	27.991613	21	2.814527	0.221794	3,161.8672	120.17404	152.36615	70.5	10,219	21,487	33.471111	11	10,093	44,215	165.26666	107	1,748	142	59.505821	6.156028	4.319638	690	335	11.166667	1.755556	15.896096	8.94092	6.503517	4.593918	3.038478	1.856666	0.52987	0.279404	0.141381	0.07531	0.038955	0.019964	2,020.2	113.24725	3.820951	180	0.838211	8	4.222222	3.236111	1.922222	1.403333	0.966576	0.604202	0.444712	0.365324	0.230083	0.25	0.091787	0.064722	0.037691	0.027516	0.021968	0.016783	0.013476	0.011416	0.008849	0.53536	10,548	70.078697	120.17404	92.467331	0	0	19.25	6	48	0	0	114	0	0	0	22	0	0	98	0	0	0	0	0	0	0	0	0	0	0	0	0	0	64	0	0	0	0	0	0	0	0	0	1,938.5654	1,942.1368	1,934.9934	2,834.7209	3,066.4646	2.184226	2.181073	2.186926	1.570287	1.467863	15	8	0.875	1.715143	21.88854	14.234925	13.343076	10.557837	8.508167	6.082883	21.88854	14.234925	13.343076	10.557837	8.508167	5.882899	0.729618	0.444841	0.290067	0.173079	0.109079	0.066851	3.893877	270.35693	24.407978	10.587288	8.331165	8.61381	0.586569	0.332099	0.180051	0.102406	89.916664	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	467.78195	0	0	0	0	0	0	0	467.78195	36.904675	67.116348	56.947674	19.503931	51.036274	10.130377	36.036945	0	0	190.10574	9.751966	40.543346	45.743763	36.484203	0	34.319988	39.612499	71.554306	124.97979	41.986607	3.271739	12.563008	0	6.970751	408
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_431	1	Test	7.920819	417.3811	3.771	4	0	6	30	1	1	3	77.150002	85.751999	96.544899	45.759998	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	1	0	0	7	1	0	2	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	2	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.8654	0	1.3557	0	0	18.9821	-2.3482	0	7.8028	1.4921	4.803	0	-0.8092	0	9.0576	0	0	0	0	0	0	6.0172	0	2.5326	0	0	0	0	0	15.9791	13.0545	0	0	0	46.291801	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.4327	0	1.3557	0	0	2.7117	-2.3482	0	3.9014	0.746	0.9606	0	-0.8092	0	9.0576	0	0	0	0	0	0	6.0172	0	2.5326	0	0	0	0	0	15.9791	6.5272	0	0	0	15.4306	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	156	552	187	478	52	20.284718	1.791045	1.966307	0.222032	2,414	5.549425	27.83107	21	2.830868	0.21489	3,070.5085	121.35217	151.58711	69	9,941	20,140	32.119999	11	9,793	39,769	160.93333	104	1,708	150	54.274883	6.249231	4.316618	684	332	11.066667	1.622222	16.156324	8.759563	6.376878	4.561009	3.011278	1.861268	0.538544	0.273736	0.138628	0.072397	0.037641	0.019188	1,939.3667	108.71594	3.469323	180	0.821209	7.5	4.666667	3.298611	2.175556	1.514445	1.137914	0.747449	0.411958	0.340949	0.152129	0.234375	0.101449	0.063435	0.041838	0.029124	0.024737	0.018686	0.01177	0.011365	0.006915	0.536779	9,945	70.685356	121.35217	92.229218	0	0	18.5	6	57	0	0	75	0	0	0	28	0	0	73	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26	0	0	0	0	0	0	0	0	0	1,852.2322	1,854.9514	1,849.5256	2,475.6094	2,642.0405	2.278637	2.275976	2.280997	1.792085	1.698578	15	8	0.875	1.762165	21.88854	14.289766	13.031892	10.922125	8.61449	6.340542	21.88854	14.289766	13.031892	10.922125	8.61449	6.140558	0.729618	0.446555	0.283302	0.173367	0.107681	0.066745	3.856257	273.4971	24.465645	10.626605	7.731903	8.666225	0.582839	0.343959	0.185329	0.106701	85.75	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	463.38596	28.375778	0	0	0	0	0	0	435.01016	43.984993	53.953518	66.951912	9.751966	52.503624	10.745362	0	28.375778	17.775217	179.34358	10.004236	40.543346	27.482035	36.484203	14.337763	25.739992	39.612499	59.351048	154.89883	36.709339	3.271739	7.98017	0	6.970751	431
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1	BACE_439	1	Test	7.886056	431.40771	4.2572	4	0	6	31	1	1	3	77.150002	87.418999	101.5861	47.595001	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	1	0	0	6	1	0	2	2	6	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	2	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	10.588	0	1.3737	0	0	17.011801	-2.2963	0	7.9044	1.5985	6.8478	0	-0.7642	0	9.1813	0	0	0	0	0	0	6.1586	0	2.5948	0	0	0	0	0	16.2756	13.4375	0	0	0	47.3694	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.5293	0	1.3737	0	0	2.8353	-2.2963	0	3.9522	0.7992	1.1413	0	-0.7642	0	9.1813	0	0	0	0	0	0	6.1586	0	2.5948	0	0	0	0	0	16.2756	6.7187	0	0	0	15.7898	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	162	560	195	489	55	20.690184	1.763033	1.949212	0.219846	2,590	5.569892	28.483606	22	2.840461	0.208036	8,817.9961	128.2534	157.83661	71	10,627	21,169	32.505722	12	10,440	41,040	167.09677	108	1,832	158	55.832954	6.313347	4.322451	707	344	11.096774	1.608741	17.078974	9.17623	6.832777	4.87251	3.236363	2.05655	0.550935	0.278068	0.14235	0.073826	0.038528	0.019775	2,086.3999	113.3009	3.464549	180	0.834203	8	5.111111	3.486111	2.526667	1.681111	1.315918	0.794324	0.481749	0.360949	0.168658	0.242424	0.106481	0.063384	0.045939	0.029493	0.025802	0.018053	0.01302	0.01128	0.007333	0.555877	10,653	74.012466	128.2534	94.693314	0	0	19	6	57	0	0	75	0	0	0	28	0	0	73	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26	0	0	0	0	0	0	0	0	0	1,994.2976	1,997.1129	1,991.4984	2,640.2813	2,812.6956	2.326972	2.324355	2.32929	1.844703	1.751324	15	8	0.875	1.803937	22.758783	14.70045	13.561583	11.391747	8.914882	6.842408	22.758783	14.70045	13.561583	11.391747	8.914882	6.642424	0.734154	0.445468	0.282533	0.172602	0.10613	0.067095	3.876695	289.15582	25.446608	10.833533	7.681561	8.892796	0.586772	0.348823	0.18658	0.110591	87.416664	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	489.58307	28.375778	0	0	0	0	0	0	461.20728	54.00568	45.37352	66.951912	9.751966	55.149879	10.745362	0	28.375778	17.775217	201.45375	10.004236	40.543346	27.482035	36.484203	14.337763	25.739992	43.699444	92.223373	144.13667	36.709339	3.271739	7.98017	0	6.970751	439
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC	BACE_500	1	Test	7.69897	401.40649	3.4429	4	0	7	29	1	1	3	77.150002	77.084999	105.2898	46.694	0	0	0	0	0	0	0	1	0	1	0	1	1	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	1	0	2	8	1	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	1	2	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3226	0	2.0056	0	7.3589	25.5306	-2.2706	0	0	1.9131	6.6999	0	-0.5062	0	9.2546	0	0	0	0	0	0	6.3034	0	2.7248	0	0	0	0	0	16.3111	13.7792	0	0	0	29.7542	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.6613	0	2.0056	0	3.6795	3.1913	-2.2706	0	0	0.9565	1.675	0	-0.5062	0	9.2546	0	0	0	0	0	0	6.3034	0	2.7248	0	0	0	0	0	16.3111	6.8896	0	0	0	14.8771	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	150	482	179	430	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	65.5	9,217	17,571	30.846611	10	9,102	32,505	153.79311	99	1,589	148	41.986469	6.215013	4.265472	661	320	11.034483	1.633769	16.01041	8.830617	6.430637	4.614904	3.109491	1.902745	0.552083	0.284859	0.146151	0.076915	0.040383	0.020682	1,799.3334	104.23069	3.508567	180	0.854576	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.899086	0	0	17.25	6	57	0	0	54	0	0	0	28	0	0	50	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	1,732.8334	1,734.9012	1,731.184	2,283.97	2,424.2446	2.214149	2.212015	2.215573	1.758137	1.673381	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05511	23.54348	10.463674	7.816867	8.494871	0.577485	0.338732	0.187455	0.107387	77.083336	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	471.65625	0	0	0	0	0	0	0	471.65625	44.863911	79.99939	66.951912	9.751966	53.393822	5.065188	0	0	0	211.63005	10.004236	40.543346	9.706819	36.484203	0	60.357277	24.810053	77.234436	163.26404	31.029167	3.271739	7.98017	0	6.970751	500

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