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test123

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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	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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