Datasets:

katielink
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moleculenet-benchmark

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Subset (10)

bace · 1.51k rows

Split (3)

train · 1.21k rows

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
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC[NH+]1CCOCC1)CC)N	BACE_1537	0	null	3.356547	380.8923	0.4406	3	2	7	26	0	1	3	86.610001	57.445999	99.100403	44.198002	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	1	0	1	0	0	1	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	8	0	0	3	1	0	0	1	2	2	0	0	1	0	0	1	0	0	1	0	1	0	0	1	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	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	4.7613	0	22.730101	0	0	9.865501	1.6997	0	0	1.7569	3.2304	3.9884	0	0	9.7483	0	0	5.9953	0	0	3	0	6.1455	0	0	3.8105	0	0	0	17.1957	8.6092	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.5303	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.7613	0	2.8413	0	0	3.2885	1.6997	0	0	1.7569	1.6152	1.9942	0	0	9.7483	0	0	5.9953	0	0	3	0	6.1455	0	0	3.8105	0	0	0	17.1957	8.6092	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.5303	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	132	312.60495	153	313.11111	38	18.492958	1.902439	2.036571	0.23254	1,871	5.756923	25.441772	17	2.936044	0.262667	253.02174	93.580406	128.66301	56.833332	8,025	12,025.667	24.532545	8	8,263	18,240.666	143.92308	102	1,090	110	26.548351	5.409993	1.625257	642	301	11.576923	1.686391	15.132494	9.191162	6.701562	4.936865	3.367436	1.898933	0.582019	0.328256	0.176357	0.100752	0.055204	0.027925	1,615.5115	103.98945	5.507823	174	0.984767	5	2.444444	2.291667	1.289444	0.948333	0.537234	0.287344	0.211648	0.15	0.13499	0.178571	0.064327	0.060307	0.035818	0.028737	0.018525	0.011973	0.010078	0.0075	0.00675	0.415838	8,223	56.93095	93.580406	82.494507	0	0	14.166667	50	66	0	0	0	36	0	0	8	0	0	0	24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,553.3771	1,566.5972	1,553.3846	2,117.9895	2,262.0559	1.747828	1.736352	1.747719	1.289666	1.207608	15	8	0.875	1.451206	19.018297	12.868394	11.484884	9.199461	7.552625	5.375877	18.518297	12.579719	11.076636	8.937272	7.317917	4.907144	0.712242	0.449276	0.29149	0.182393	0.119966	0.077891	3.826647	208.55992	21.171637	10.295069	9.486214	8.38321	0.570559	0.331992	0.187632	0.106973	57.444443	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26	28	15	17	3	1	0.333333	3	33	-16	0.576923	-2.133333	0.066667	486.64398	-3.499548	0	0	0	0	0	0	490.14352	62.323906	38.593037	87.803993	0	9.067244	1.91697	8.59645	0	0	278.34238	6.203773	37.570381	9.441768	0	0	37.212799	30.189354	105.30328	188.01207	43.030327	9.368159	7.98017	0	12.331894	1,537
Clc1cc2nc(n(c2cc1)CCCC(=O)NCCC1CC[NH2+]C1)N	BACE_1538	0	null	3.352617	350.8663	0.5172	2	3	7	24	0	1	3	89.550003	52.278999	93.190399	41.726002	0	0	0	0	0	0	0	0	0	1	0	0	1	1	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	1	0	0	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	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	8	0	0	3	1	0	0	1	2	2	0	0	1	1	0	1	0	0	0	0	1	0	0	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	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	23.778799	0	0	9.6058	2.7054	0	0	1.7597	3.1188	3.856	0	0	9.3844	5.0934	0	5.8913	0	0	0	0	5.9126	0	0	3.6214	0	0	0	16.481501	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3539	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.9723	0	0	3.2019	2.7054	0	0	1.7597	1.5594	1.928	0	0	9.3844	5.0934	0	5.8913	0	0	0	0	5.9126	0	0	3.6214	0	0	0	16.481501	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3539	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	122	268.60495	140	280.11111	31	17.394346	1.945946	2.064245	0.239771	1,640	5.942029	24.197042	16	2.943959	0.297609	82.825119	80.863243	117.56355	51.833332	7,128	10,211.333	22.555555	7	7,432	14,854.223	136.66667	102	832	88	21.949131	4.945979	1.552766	609	283	11.791667	1.743056	13.801596	8.628819	6.464611	4.679158	2.774131	2.056629	0.575067	0.331878	0.184703	0.106344	0.057794	0.034277	1,432.2759	99.57785	6.165	145	0.995633	4.5	2.444444	1.923611	0.738333	0.6325	0.3722	0.300418	0.1076	0.110633	0.099784	0.173077	0.069841	0.062052	0.027346	0.0275	0.016918	0.013655	0.006329	0.007376	0.006652	0.404094	7,567	50.531879	80.863243	75.727463	0	0	12.666667	64	28	0	0	0	40	0	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,389.3141	1,400.8552	1,389.2152	1,746.278	1,836.339	1.537684	1.527993	1.537694	1.224054	1.162949	15	8	0.875	1.302747	17.440947	11.919705	10.744709	8.539407	6.1732	4.991076	16.940947	11.63103	10.336461	8.277218	5.938491	4.030761	0.705873	0.447347	0.295327	0.188119	0.123719	0.080615	3.805081	180.02931	19.22394	9.408826	10.9346	7.536446	0.573115	0.324278	0.17334	0.095891	52.277779	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24	26	14	16	3	1	0.333333	3	31	-15	0.583333	-2.142857	0.071429	444.28622	1.780932	0	0	0	0	0	0	442.50531	50.510826	38.593037	90.131645	0	9.067244	1.91697	8.59645	0	0	245.47006	1.480016	37.570381	9.441768	0	0	26.907076	34.638718	164.49313	97.635429	30.107586	9.368159	7.98017	0	24.663788	1,538
[nH]1nnnc1C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1	BACE_1539	0	null	3.194771	346.42889	3.7088	4	0	5	26	0	1	4	78.849998	52.917999	104.3375	46.993999	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	0	1	0	0	0	0	1	1	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	0	0	0	0	0	0	0	0	2	0	2	0	0	9	1	0	0	1	4	0	1	0	0	0	0	1	1	0	0	1	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	0	0	0	0	0	0	0	0	0	0	0	0	9.4469	0	5.169	0	0	33.833	1.3078	0	0	2.3253	9.9288	0	1.3322	0	0	0	0	6.0355	4.5669	0	0	7.5508	15.4518	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.7234	0	2.5845	0	0	3.7592	1.3078	0	0	2.3253	2.4822	0	1.3322	0	0	0	0	6.0355	4.5669	0	0	7.5508	5.1506	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	140	328	163	367	38	19.761471	2.039216	2.138397	0.224952	1,602	4.929231	24.583757	21	2.405536	0.216481	30.446674	98.985748	124.71444	55	7,117	11,052	18.846153	8	7,532	17,644	123.23077	85	994	86	14.359763	1.969875	1.42305	499	228	8.769231	1.130178	14.976571	8.82872	7.279901	4.595408	3.339544	2.026023	0.576022	0.304439	0.177559	0.088373	0.049844	0.026312	1,291.8239	122.52859	3.53442	1,050	0.913316	5.5	2.444444	1.652778	1.578889	0.7775	0.600091	0.455747	0.267086	0.093434	0.041016	0.189655	0.059621	0.043494	0.04155	0.019936	0.014288	0.011394	0.008094	0.005496	0.005859	0.393527	5,751	60.265442	98.985748	78.333916	0	0	13	47	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,301.17	1,302.568	1,301.3781	1,626.2529	1,720.1733	1.77727	1.775256	1.77697	1.412383	1.335072	11	6	0.833333	1.45068	17.984917	12.606087	11.82099	9.235743	7.595196	5.646056	17.984917	12.606087	11.82099	9.235743	7.595196	5.154474	0.691728	0.434693	0.288317	0.17761	0.113361	0.07159	3.765549	227.08592	19.322235	8.56633	9.174515	6.366179	0.580998	0.324224	0.184677	0.108529	52.916668	0	0	1	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	26	29	21	22	4	3	0.75	1.333333	41	-19	0.807692	-1.809524	0.142857	423.83698	0	0	0	0	0	0	0	423.83698	29.260067	78.747627	53.844574	0	44.593437	0	0	0	0	217.39127	0	16.485821	7.861385	0	11.530024	77.219978	61.469166	111.93197	102.88547	17.087252	17.365913	0	0	0	1,539
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C)C)CC)N	BACE_1540	0	null	3.158015	308.8064	2.9012	2	2	5	21	0	1	2	72.940002	48.612	83.271004	37.091999	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	2	0	0	3	2	0	0	1	2	2	0	0	1	0	0	1	0	0	0	0	1	0	0	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	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	13.771	0	5.0548	0	0	9.6545	3.4797	0	0	1.6119	3.1239	3.8683	0	0	9.5389	0	0	5.6352	0	0	0	0	6.0021	0	0	3.7031	0	0	0	16.370199	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3866	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.5903	0	2.5274	0	0	3.2182	1.7398	0	0	1.6119	1.5619	1.9341	0	0	9.5389	0	0	5.6352	0	0	0	0	6.0021	0	0	3.7031	0	0	0	16.370199	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3866	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	106	247.60493	123	263.11111	31	13.640928	1.726027	1.914714	0.270756	931	4.433333	20.487968	14	2.474953	0.245758	517.63306	70.64769	93.71788	45.333332	3,814	5,795.2222	15.492064	8	3,623	8,091.1113	88.666664	61	581	64	21.399944	5.012687	1.646238	358	177	8.428572	1.251701	12.558955	7.142974	5.461451	3.385899	2.387397	1.412213	0.598045	0.324681	0.176176	0.086818	0.047748	0.024348	793.17242	32.049538	3.478167	29	0.974042	5.5	2.222222	2.479167	1.218333	0.858056	0.517642	0.305556	0.214427	0.055625	0.057749	0.25	0.071685	0.079973	0.038073	0.03178	0.022506	0.016975	0.015316	0.007946	0.01925	0.534255	3,129	44.86739	70.64769	64.865486	0	0	11.416667	22	18	0	0	0	24	0	0	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	736.84454	746.53204	736.70673	969.10968	1,025.8253	2.539985	2.514344	2.540212	1.929517	1.820021	11	6	0.833333	1.99491	16.06855	10.206597	9.679494	7.039193	6.104934	4.37493	15.568549	9.917923	9.271246	6.777005	5.870226	3.906198	0.74136	0.450815	0.299072	0.173769	0.117405	0.073702	3.150842	156.4603	17.804205	7.825576	7.041807	6.634674	0.580215	0.324907	0.190163	0.104561	48.611111	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	21	22	9	11	2	0	0	0	22	-11	0.428571	-2.444444	0	394.71661	0	0	0	0	0	0	0	394.71661	47.519878	38.593037	65.467857	0	9.067244	1.91697	8.59645	0	0	223.55518	-0.300915	37.570381	9.441768	0	0	37.212799	50.8008	160.6955	51.840363	30.107586	9.368159	7.98017	0	0	1,540
Clc1cc2nc([nH]c2cc1)N	BACE_1541	0	null	3.136083	167.5956	1.4715	1	2	0	11	0	0	2	54.700001	26.278999	44.1735	20.975	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	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	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	3	0	0	0	0	2	2	0	0	1	0	0	0	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	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	8.3518	0	0	0	0	2.4148	3.0172	0	0	7.9846	0	0	0	4.1872	0	0	0	4.9649	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.6236	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.7839	0	0	0	0	1.2074	1.5086	0	0	7.9846	0	0	0	4.1872	0	0	0	4.9649	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6.6236	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	58	141.60493	67	160.11111	13	7.860185	1.885714	2.043292	0.356684	143	2.6	10.725375	10	1.823068	0.27604	9.539393	27.799999	35.673458	23.833334	662	1,106.3334	3.454546	4	613	1,533.8889	26	20	66	15	8.916852	1.622113	1.247901	107	51	4.636364	0.760331	5.634579	3.162905	2.283515	1.463421	0.886891	0.492065	0.512234	0.263575	0.134324	0.069687	0.036954	0.017574	94.827583	7.166796	1.279523	29	0.790726	3	1.111111	0.979167	0.448333	0.215556	0	0	0	0	0	0.25	0.065359	0.075321	0.056042	0.053889	0	0	0	0	0	0.500611	302	20.947618	27.799999	35.804718	0	0	5.666667	6	0	0	0	0	15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	89.529411	94.011116	89.404121	120.10812	125.27339	3.139303	3.029105	3.142431	2.411882	2.31392	6	3	1	1.970899	8.344935	5.542696	5.423208	4.074467	3.140084	2.477556	7.844935	5.25402	5.01496	3.812279	2.905376	1.923431	0.713176	0.437835	0.294998	0.181537	0.121057	0.083627	2.302383	62.975281	8.072368	3.068183	4.129088	2.251591	0.588745	0.326471	0.182296	0.110518	26.277779	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	11	12	9	11	2	0	0	0	22	-11	0.818182	-2.444444	0	162.99065	0	0	0	0	0	0	0	162.99065	0	38.593037	45.322483	0	9.368159	1.91697	8.59645	0	0	59.193546	5.773128	12.853045	9.441768	0	0	26.907076	25.739992	1.91697	40.882919	20.071724	19.40402	0	0	0	1,541
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CCOCC1)CC)N	BACE_1543	0	null	3	364.86969	2.5942	3	2	6	25	0	1	3	82.169998	55.612	97.397301	42.459999	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	1	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	7	0	0	3	2	0	0	1	2	2	0	0	1	0	0	1	0	0	0	0	1	0	0	1	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	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	4.7417	0	19.2857	0	0	9.8168	4.0903	0	0	1.7331	3.2043	3.9595	0	0	9.7073	0	0	5.9635	0	0	0	0	6.1163	0	0	3.7884	0	0	0	17.0879	8.5401	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.4994	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.7417	0	2.7551	0	0	3.2723	2.0451	0	0	1.7331	1.6021	1.9797	0	0	9.7073	0	0	5.9635	0	0	0	0	6.1163	0	0	3.7884	0	0	0	17.0879	8.5401	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.4994	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	128	301.60495	149	303.11111	37	17.799812	1.898734	2.038048	0.237024	1,619	5.396667	24.401178	17	2.869275	0.254635	204.25475	89.596245	121.08605	54.333332	6,959	10,444.444	21.820801	8	7,144	15,795	129.52	91	963	98	26.589558	5.41367	1.617078	574	269	10.76	1.5488	14.502737	8.855247	6.599062	4.865017	3.287362	1.874475	0.580109	0.327972	0.178353	0.101355	0.054789	0.027566	1,375.6437	91.958359	4.926055	174	0.983916	5	2.444444	2.166667	1.449444	0.892778	0.518458	0.292552	0.230285	0.165008	0.073058	0.185185	0.066066	0.058559	0.041413	0.027054	0.018516	0.01272	0.010966	0.007858	0.004298	0.428336	6,645	54.999935	89.596245	78.882133	0	0	13.416667	22	54	0	0	0	24	0	0	7	0	0	0	23	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,351.042	1,363.0876	1,350.9532	1,748.3398	1,846.6234	1.804751	1.792432	1.804746	1.394594	1.318567	14	7	1	1.503084	18.31119	12.368394	11.131331	8.957879	7.317857	5.357646	17.81119	12.079719	10.723083	8.69569	7.083149	4.888913	0.712448	0.447397	0.289813	0.18116	0.118052	0.077602	3.700001	200.52722	20.196867	9.590623	8.790297	7.748022	0.573381	0.334928	0.18937	0.110523	55.611111	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	454.96179	0	0	0	0	0	0	0	454.96179	53.931065	38.593037	75.472099	0	9.067244	1.91697	8.59645	0	0	267.38495	9.703321	37.570381	9.441768	0	0	37.212799	37.681076	180.22641	95.670128	30.107586	9.368159	7.98017	0	0	1,543
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N	BACE_1544	0	null	3	357.83731	2.8229	3	2	6	25	0	1	3	85.830002	57.445999	96.188499	45.092999	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	3	0	0	7	1	0	0	1	3	2	0	0	1	0	0	1	0	0	0	0	2	0	0	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	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	4.6103	0	6.7739	0	0	22.746401	1.5288	0	0	1.3875	5.1034	3.7521	0	0	9.5143	0	0	5.2589	0	0	0	0	11.9395	0	0	3.6242	0	0	0	16.266701	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3791	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.6103	0	2.258	0	0	3.2495	1.5288	0	0	1.3875	1.7011	1.8761	0	0	9.5143	0	0	5.2589	0	0	0	0	5.9697	0	0	3.6242	0	0	0	16.266701	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3791	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	128	317.60495	149	335.11111	37	17.799812	1.898734	2.038048	0.237024	1,619	5.396667	24.401178	17	2.869275	0.254635	204.25475	89.596245	121.08605	53.833332	6,959	10,985.444	21.820801	8	7,144	17,434.445	129.52	91	963	98	24.66337	5.34781	1.715077	574	269	10.76	1.5488	13.945326	8.177186	5.837041	4.12906	2.770503	1.653955	0.557813	0.302859	0.157758	0.086022	0.046175	0.024323	1,375.6437	91.958359	4.926055	174	0.908576	5	2.444444	2.166667	1.449444	0.892778	0.518458	0.292552	0.230285	0.165008	0.073058	0.185185	0.066066	0.058559	0.041413	0.027054	0.018516	0.01272	0.010966	0.007858	0.004298	0.428336	6,645	54.999935	89.596245	78.336258	0	0	13.166667	50	23	0	0	0	36	0	0	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,285.9468	1,298.0609	1,285.8541	1,674.389	1,772.777	1.881757	1.868393	1.881748	1.44323	1.361332	14	7	1	1.503084	18.31119	12.368394	11.131331	8.957879	7.317857	5.357646	17.81119	12.079719	10.723083	8.69569	7.083149	4.888913	0.712448	0.447397	0.289813	0.18116	0.118052	0.077602	3.700001	200.52722	20.196867	9.590623	8.790297	7.748022	0.573381	0.334928	0.18937	0.110523	57.444443	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	419.02972	0	0	0	0	0	0	0	419.02972	32.479752	64.333031	85.671783	10.921895	9.067244	1.91697	13.584602	0	0	201.05443	-0.300915	47.01215	9.441768	0	0	45.792797	47.34935	122.4015	99.877144	30.107586	9.368159	7.98017	0	0	1,544
Brc1cc(ccc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1545	0	null	2.953115	320.18451	3.0895	2	1	2	19	0	2	3	60.91	43.250999	78.611504	35.228001	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	0	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	1	0	0	5	2	0	0	1	4	0	0	0	1	0	0	0	0	0	0	0	1	0	0	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	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.577	0	2.4911	0	0	16.6924	3.1421	0	0	0.8318	7.6477	0	0	0	8.8585	0	0	0	0	0	0	0	5.999	0	0	2.6665	0	0	0	14.3156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.577	0	2.4911	0	0	3.3385	1.5711	0	0	0.8318	1.9119	0	0	0	8.8585	0	0	0	0	0	0	0	5.999	0	0	2.6665	0	0	0	14.3156	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	104	243.06721	125	257.03705	29	13.640928	1.868853	2.050213	0.270756	730	4.269006	18.869192	17	2.46507	0.265165	102.86885	61.198414	82.161354	40.25	3,211	5,011.4814	12.448753	8	3,242	7,626.8887	76.842102	56	396	46	17.569918	4.725628	1.761674	322	151	7.947369	1.224377	10.506549	6.14932	4.940154	3.603829	2.407416	1.603728	0.552976	0.292825	0.15936	0.090096	0.048148	0.028136	558.66669	48.56567	3.351238	108	0.878474	4.5	2.555556	1.763889	1.191667	0.507222	0.34127	0.236111	0.185185	0.096875	0.012346	0.214286	0.09127	0.060824	0.054167	0.026696	0.022751	0.015741	0.015432	0.012109	0.006173	0.513275	2,421	40.430809	61.198414	64.619164	0	0	9.375	6	10	0	0	0	0	25	0	0	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	555.54999	568.18915	555.22943	656.2287	677.87085	1.995768	1.964019	1.996557	1.724201	1.674406	10	5	1	1.544687	14.568549	9.635901	9.456934	7.678647	5.973696	4.153366	13.568549	9.058551	8.640437	6.715437	5.466823	3.652149	0.714134	0.43136	0.278724	0.181498	0.109336	0.066403	3.156939	141.1188	14.705678	7.167256	5.962154	5.547335	0.599875	0.354733	0.183337	0.105578	43.25	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19	21	15	15	3	3	1	1	27	-12	0.789474	-1.6	0.2	301.72012	0	0	0	0	0	0	0	301.72012	13.383018	62.657139	47.451828	0	2.34534	0.383005	4.988153	0	0	170.51164	0	30.490465	9.441768	0	0	47.7906	22.563574	96.290794	58.798935	20.071724	9.368159	0	6.904104	0	1,545
O=C1N(C)C(=NC(=C1)C1CC1c1cc(ccc1)-c1ccccc1)N	BACE_1546	0	null	2.733298	317.3844	3.8595	2	1	3	24	0	2	4	60.91	52.167999	96.124901	45.526001	0	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	0	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	0	0	0	0	0	1	0	1	0	0	10	2	0	0	1	5	0	0	0	1	0	0	0	0	0	0	0	1	0	0	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	0	0	0	0	0	3.6389	0	2.5779	0	0	36.071701	3.285	0	0	0.8913	10.942	0	0	0	9.0653	0	0	0	0	0	0	0	6.1993	0	0	2.739	0	0	0	14.7239	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.6389	0	2.5779	0	0	3.6072	1.6425	0	0	0.8913	2.1884	0	0	0	9.0653	0	0	0	0	0	0	0	6.1993	0	0	2.739	0	0	0	14.7239	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	132	304	159	332	38	18.205276	2	2.135185	0.23437	1,429	5.177536	23.42338	21	2.73644	0.255133	106.28735	85.860619	114.28432	50.5	6,379	10,052	19.423611	9	6,746	16,457	119.08334	87	770	78	18.227772	4.918137	1.76279	533	243	10.125	1.552083	13.515336	8.121021	6.376637	4.748905	3.249659	2.082724	0.563139	0.300779	0.163504	0.091325	0.049237	0.028145	1,087	111.20558	4.16708	648	0.902336	4.5	3	1.826389	1.142778	0.677222	0.471156	0.321216	0.17284	0.16125	0.127844	0.166667	0.083333	0.048063	0.036864	0.023352	0.018846	0.013966	0.008642	0.009485	0.009132	0.409219	5,673	53.793056	85.860619	71.682465	0	0	11.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,115.006	1,115.5006	1,115.0853	1,235.9275	1,268.3036	1.658366	1.657715	1.658263	1.518328	1.485504	13	7	0.857143	1.307003	16.681435	11.63103	10.693436	9.249138	7.286316	4.888048	16.681435	11.63103	10.693436	8.810306	7.286316	4.797326	0.69506	0.430779	0.274191	0.179802	0.110399	0.06663	3.698426	199.48766	17.415638	8.589506	7.038781	6.232989	0.590575	0.354971	0.188695	0.106794	52.166668	1	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	24	27	21	21	4	4	1	1	38	-17	0.875	-1.619048	0.190476	371.32993	0	0	0	0	0	0	0	371.32993	13.383018	105.55712	47.451828	0	6.257994	0	4.988153	0	0	193.69182	0	30.490465	9.441768	0	0	77.219978	9.316234	95.907784	112.60972	20.071724	9.368159	0	6.904104	0	1,546