Datasets:

israel
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6OHOLvM38r8Kgy1

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Subset (8)

bace_new · 303 rows

Split (2)

test · 152 rows

smiles stringlengths 29 153	CID stringlengths 6 9	Unnamed: 3 float64	pIC50 float64 2.7 9	MW float64 226 891	AlogP float64 -4.36 7.53	HBA int64 0 9	HBD int64 0 9	RB int64 1 29	HeavyAtomCount int64 16 63	ChiralCenterCount int64 0 8	ChiralCenterCountAllPossible int64 0 9	RingCount int64 0 6	PSA float64 36.9 386	Estate float64 33.2 192	MR float64 67.2 227	Polar float64 32.4 97.5	sCH3_Key int64 0 1	ssCH2_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_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	ssNH_Key int64 0 1	sssNH_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	aasN_Key int64 0 1	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	aaS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sCH3_Cnt int64 0 10	ssCH2_Cnt int64 0 16	dsCH_Cnt int64 0 2	aaCH_Cnt int64 0 17	sssCH_Cnt int64 0 12	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 1	ssNH2_Cnt int64 0 2	ssNH_Cnt int64 0 6	sssNH_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 3	sssN_Cnt int64 0 2	aasN_Cnt int64 0 1	sOH_Cnt int64 0 3	dO_Cnt int64 0 7	ssO_Cnt int64 0 3	aaO_Cnt int64 0 1	aOm_Cnt int64 0 3	sOm_Cnt int64 0 3	sF_Cnt int64 0 7	aaS_Cnt int64 0 1	ddssS_Cnt int64 0 1	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sCH3_Sum float64 0 46.3	ssCH2_Sum float64 -0.41 49	dsCH_Sum float64 0 9.2	aaCH_Sum float64 0 58.4	sssCH_Sum float64 -2.29 15.9	dssC_Sum float64 -0.81 11.3	aasC_Sum float64 0 18.1	aaaC_Sum float64 0 4.96	ssssC_Sum float64 -9 3.97	sNH3_Sum float64 0 8.69	sNH2_Sum float64 0 11	ssNH2_Sum float64 0 10.2	ssNH_Sum float64 0 33.7	sssNH_Sum int64 0 3	dsN_Sum float64 0 13.9	aaN_Sum float64 0 17	sssN_Sum float64 0 7.86	aasN_Sum float64 0 4.09	sOH_Sum float64 0 45.4	dO_Sum float64 0 138	ssO_Sum float64 0 28.1	aaO_Sum float64 0 9.71	aOm_Sum float64 0 44	sOm_Sum float64 0 59.7	sF_Sum float64 0 109	aaS_Sum float64 0 3.44	ddssS_Sum float64 -3.26 0	sCl_Sum float64 0 15.3	sBr_Sum int64 0 4	sCH3_Avg float64 0 5.22	ssCH2_Avg float64 -0.2 3.3	dsCH_Avg float64 0 4.6	aaCH_Avg float64 0 4.18	sssCH_Avg float64 -2.29 2.25	dssC_Avg float64 -0.13 2.85	aasC_Avg float64 0 3.29	aaaC_Avg float64 0 2.48	ssssC_Avg float64 -4.17 2	sNH3_Avg float64 0 8.69	sNH2_Avg float64 0 11	ssNH2_Avg float64 0 5.81	ssNH_Avg float64 0 6.6	sssNH_Avg int64 0 3	dsN_Avg float64 0 7.68	aaN_Avg float64 0 7.44	sssN_Avg float64 0 4.88	aasN_Avg float64 0 4.09	sOH_Avg float64 0 19	dO_Avg float64 0 20.3	ssO_Avg float64 0 10.1	aaO_Avg float64 0 9.71	aOm_Avg float64 0 16.8	sOm_Avg float64 0 22.7	sF_Avg float64 0 19.4	aaS_Avg float64 0 3.44	ddssS_Avg float64 -3.26 0	sCl_Avg float64 0 8.45	sBr_Avg int64 0 4	First Zagreb (ZM1) int64 86 316	First Zagreb index by valence vertex degrees (ZM1V) float64 186 1.05k	Second Zagreb (ZM2) int64 101 362	Second Zagreb index by valence vertex degrees (ZM2V) float64 200 854	Polarity (Pol) int64 22 99	Narumi Simple Topological (NST) float64 12.4 40.1	Narumi Harmonic Topological (NHT) float64 1.6 2.16	Narumi Geometric Topological (NGT) float64 1.77 2.23	Total structure connectivity (TSC) float64 0.16 0.28	Wiener (W) int64 435 22.1k	Mean Wiener (MW) float64 3.63 11.3	Xu (Xu) float64 16 52.1	Quadratic (QIndex) int64 9 37	Radial centric (RC) float64 2.31 3.9	Mean Square Distance Balaban (MSDB) float64 0.18 0.3	Superpendentic (SP) float64 8.77 39,600B	Harary (Har) float64 48.5 324	Log of product of row sums (LPRS) float64 63.6 412	Pogliani (Pog) float64 33 144	Schultz Molecular Topological (SMT) int64 2.01k 86.6k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 3.01k 161k	Mean Distance Degree Deviation (MDDD) float64 9.17 117	Ramification (Ram) int64 5 24	Gutman Molecular Topological (GMT) int64 2.08k 84.2k	Gutman MTI by valence vertex degrees (GMTV) float64 4.44k 290k	Average vertex distance degree (AVDD) float64 54.4 700	Unipolarity (UP) int64 42 503	Centralization (CENT) int64 198 12.6k	Variation (VAR) int64 34 508	Molecular electrotopological variation (MEV) float64 7.04 151	Maximal electrotopological positive variation (MEPV) float64 1.65 7.44	Maximal electrotopological negative variation (MENV) float64 1.08 7.06	Eccentric connectivity (ECCc) int64 243 2.87k	Eccentricity (ECC) int64 110 1.45k	Average eccentricity (AECC) float64 6.88 23	Eccentric (DECC) float64 1.12 3.4	Valence connectivity index chi-0 (vX0) float64 8.55 38.3	Valence connectivity index chi-1 (vX1) float64 5.02 22.6	Valence connectivity index chi-2 (vX2) float64 3.66 18.5	Valence connectivity index chi-3 (vX3) float64 2.57 12.3	Valence connectivity index chi-4 (vX4) float64 1.59 8.59	Valence connectivity index chi-5 (vX5) float64 1 4.98	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 0.04 0.08	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 291 21.9k	First Mohar (FM) float64 -97.4 714	Second Mohar (SM) float64 2.28 11.6	Spanning tree number (STN) int64 1 37.8k	Kier benzene-likeliness index (KBLI) float64 0.79 1.18	Topological charge index of order 1 (TCI1) float64 3 18	Topological charge index of order 2 (TCI2) float64 1.56 8	Topological charge index of order 3 (TCI3) float64 0.53 5.13	Topological charge index of order 4 (TCI4) float64 0.75 4.55	Topological charge index of order 5 (TCI5) float64 0.21 3.06	Topological charge index of order 6 (TCI6) float64 0.16 2.19	Topological charge index of order 7 (TCI7) float64 0.11 1.87	Topological charge index of order 8 (TCI8) float64 0.06 1.41	Topological charge index of order 9 (TCI9) float64 0.02 1.15	Topological charge index of order 10 (TCI10) float64 0 0.91	Mean topological charge index of order 1 (MTCI1) float64 0.13 0.34	Mean topological charge index of order 2 (MTCI2) float64 0.06 0.13	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.03 0.06	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.04	Mean topological charge index of order 6 (MTCI6) float64 0.01 0.03	Mean topological charge index of order 7 (MTCI7) float64 0.01 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.02	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.01	Global topological charge (GTC) float64 0.3 0.65	Hyper-distance-path index (HDPI) int64 1.26k 180k	Reciprocal hyper-distance-path index (RHDPI) float64 33.6 155	Square reciprocal distance sum (SRDS) float64 48.5 324	Modified Randic connectivity (MRC) float64 52.7 194	Kier Hall electronegativity (KHE) float64 7.44 40.5	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 40	Sum of topological distances between N..F (STD(N F)) int64 0 204	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 64	Sum of topological distances between N..Br (STD(N Br)) int64 0 49	Sum of topological distances between O..O (STD(O O)) int64 0 1.23k	Sum of topological distances between O..S (STD(O S)) int64 0 133	Sum of topological distances between O..F (STD(O F)) int64 0 314	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 80	Sum of topological distances between O..Br (STD(O Br)) int64 0 26	Sum of topological distances between S..F (STD(S F)) int64 0 67	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 17	Sum of topological distances between S..Br (STD(S Br)) int64 0 7	Sum of topological distances between F..F (STD(F F)) int64 0 150	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 15	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	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 301 20.1k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 308 20.1k	Wiener-type index from mass weighted distance matrix (Whetm) float64 301 20.1k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 327 26.2k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 329 27.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.28 5.51	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.28 5.43	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.28 5.51	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 1.04 4.4	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.99 4.21	Topological diameter (TD) int64 9 30	Topological radius (TR) int64 5 15	Petitjean 2D shape (PJ2DS) float64 0.8 1	Balaban distance connectivity index (J) float64 1.12 5.07	Solvation connectivity index chi-0 (SCIX0) float64 11.3 48.1	Solvation connectivity index chi-1 (SCIX1) float64 8.33 29.9	Solvation connectivity index chi-2 (SCIX2) float64 7.55 29.7	Solvation connectivity index chi-3 (SCIX3) float64 6.12 21.7	Solvation connectivity index chi-4 (SCIX4) float64 4.66 16.8	Solvation connectivity index chi-5 (SCIX5) float64 2.92 11.4	Connectivity index chi-0 (CIX0) float64 11 48.1	Connectivity chi-1 [Randic connectivity] (CIX1) float64 7.83 29.3	Connectivity index chi-2 (CIX2) float64 7.06 28.3	Connectivity index chi-3 (CIX3) float64 5.98 20.9	Connectivity index chi-4 (CIX4) float64 4.44 16.3	Connectivity index chi-5 (CIX5) float64 2.92 11.1	Average connectivity index chi-0 (ACIX0) float64 0.68 0.77	Average connectivity index chi-1 (ACIX1) float64 0.42 0.48	Average connectivity index chi-2 (ACIX2) float64 0.26 0.34	Average connectivity index chi-3 (ACIX3) float64 0.16 0.21	Average connectivity index chi-4 (ACIX4) float64 0.1 0.13	Average connectivity index chi-5 (ACIX5) float64 0.06 0.09	reciprocal distance Randic-type index (RDR) float64 2.93 6.15	reciprocal distance square Randic-type index (RDSR) float64 112 707	1-path Kier alpha-modified shape index (KAMS1) float64 11.6 61	2-path Kier alpha-modified shape index (KAMS2) float64 5.01 31.9	3-path Kier alpha-modified shape index (KAMS3) float64 4.56 27	Kier flexibility (KF) float64 3.63 30.9	path/walk 2 - Randic shape index (RSIpw2) float64 0.55 0.62	path/walk 3 - Randic shape index (RSIpw3) float64 0.29 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.22	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.13	E-state topological parameter (ETP) float64 33.2 186	Ring Count 3 (RNGCNT3) int64 0 1	Ring Count 4 (RNGCNT4) int64 0 1	Ring Count 5 (RNGCNT5) int64 0 2	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 15 (RNGCNT15) int64 0 1	Atom Count (ATMCNT) int64 16 63	Bond Count (BNDCNT) int64 18 65	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 65	Ring bridge count (RNGBDGE) int64 -32 0	Molecule cyclized degree (MCD) float64 0 0.96	Ring Fusion density (RFDELTA) float64 -2.63 0	Ring complexity index (RCI) float64 -0.05 0.2	Van der Waals surface area (VSA) float64 228 1.28k	MR1 (MR1) float64 -3.5 82.5	MR8 (MR8) float64 209 1.26k	ALOGP1 (ALOGP1) float64 0 231	ALOGP2 (ALOGP2) float64 12.7 154	ALOGP3 (ALOGP3) float64 20.1 379	ALOGP4 (ALOGP4) float64 0 51.1	ALOGP5 (ALOGP5) float64 0 116	ALOGP6 (ALOGP6) float64 0 76.9	ALOGP7 (ALOGP7) float64 0 41	ALOGP9 (ALOGP9) float64 0 53.3	ALOGP10 (ALOGP10) float64 80.5 745	PEOE1 (PEOE1) float64 -0.3 153	PEOE2 (PEOE2) float64 0 145	PEOE3 (PEOE3) float64 0 90.8	PEOE4 (PEOE4) float64 0 108	PEOE5 (PEOE5) float64 -0.88 94.8	PEOE6 (PEOE6) float64 0 120	PEOE7 (PEOE7) float64 14.3 124	PEOE8 (PEOE8) float64 1.96 677	PEOE9 (PEOE9) float64 23.2 351	PEOE10 (PEOE10) float64 0 91.2	PEOE11 (PEOE11) float64 -5.82 19.4	PEOE12 (PEOE12) float64 -6.11 64.3	PEOE13 (PEOE13) float64 -6.11 16.4	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 6 1.54k	molt5 stringlengths 160 703
Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn(nc3)C)C(=O)[O-])c2cc1)(C)C	BACE_1127	null	5.962574	441.9537	2.6282	2	0	6	30	0	1	4	110.58	71.362999	117.8618	53.547001	1	1	0	1	1	1	1	0	1	0	0	0	1	0	1	1	0	1	0	0	0	0	1	1	0	1	0	1	0	3	2	0	7	1	2	6	0	1	0	0	0	1	0	1	1	0	1	0	0	0	0	1	1	0	1	0	1	0	12.8227	4.1366	0	23.097799	0.1325	1.1265	12.3601	0	1.0256	0	0	0	5.2957	0	7.1927	5.8246	0	3.0836	0	0	0	0	14.6434	19.8342	0	2.4951	0	7.7878	0	4.2742	2.0683	0	3.2997	0.1325	0.5632	2.06	0	1.0256	0	0	0	5.2957	0	7.1927	5.8246	0	3.0836	0	0	0	0	14.6434	19.8342	0	2.4951	0	7.7878	0	164	391.04938	193	402.11111	46	21.383331	1.865285	2.039649	0.216253	2,446	5.622989	27.901966	25	2.817856	0.216788	1,290.871	121.1957	152.31522	64.333336	10,615	16,233.889	24.128889	12	11,073	25,394.592	163.06667	114	1,472	119	31.565708	5.016015	2.833398	701	324	10.8	1.506667	16.977365	9.618453	8.184551	5.137469	3.52208	2.364637	0.565912	0.291468	0.167032	0.082862	0.045741	0.023646	2,030.8572	168.12526	4.679554	875	0.874405	8.5	3.777778	2.597222	2.018889	1.482778	1.026213	0.577275	0.475191	0.27564	0.157431	0.257576	0.077098	0.056461	0.042955	0.030891	0.021379	0.01408	0.0132	0.008353	0.006845	0.521993	10,116	71.232117	121.1957	96.561203	15.361111	35	48	22	0	38	0	2	12	0	18	0	0	11	0	0	0	0	0	1,982.726	2,008.6271	1,982.5938	2,449.4604	2,555.8167	1.739446	1.720403	1.739453	1.413321	1.35426	14	7	1	1.421798	22.319445	15.003822	15.057043	11.569391	9.092613	8.01364	21.465891	14.215147	14.183343	10.751017	8.38407	6.306521	0.71553	0.430762	0.289456	0.173403	0.108884	0.070072	3.979368	277.33179	24.092251	10.064274	10.630821	8.082367	0.600079	0.33279	0.181534	0.111991	69.361115	0	0	2	2	0	30	33	20	22	4	2	0.5	2	42	-20	0.666667	-2	0.1	479.63626	25.13673	454.49954	66.714531	27.267641	97.333641	36.601162	21.269531	1.91697	0	0	228.53279	43.075066	18.273161	0	27.465082	0	35.487076	68.1063	171.91722	98.225113	17.087252	0	0	0	0	1,127	{'generated_text': 'The molecule is the monocarboxylic acid anion formed by deprotonating tert-butylcarbamoyladenine at the carboxyl proton. It is a conjugate base of a tert-butylcarbamoyladenine.'}
S1(=O)(=O)CC(Cc2cc(CO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_1139	null	5.920819	434.56891	1.3934	4	4	7	30	0	4	3	119.82	74.084	116.0143	53.52	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	2	5	0	7	4	0	5	0	0	0	0	1	0	0	0	0	0	0	3	2	0	0	0	0	0	0	1	0	0	9.7303	10.4282	0	27.3713	6.4307	0	11.8858	0	0	0	0	5.0032	0	0	0	0	0	0	45.447201	34.8997	0	0	0	0	0	0	-2.2944	0	0	4.8652	2.0856	0	3.9102	1.6077	0	2.3772	0	0	0	0	5.0032	0	0	0	0	0	0	15.1491	17.4498	0	0	0	0	0	0	-2.2944	0	0	156	357.02368	180	279.46155	47	20.284718	1.791045	1.966307	0.222032	2,662	6.11954	28.377731	21	2.932915	0.239368	3,096.7415	116.57841	154.75363	64.166664	11,142	17,271.924	30.328888	11	11,254	26,866.924	177.46666	126	1,544	118	47.781742	5.639132	5.00244	728	349	11.633333	1.991111	17.828981	11.071814	9.444644	6.59158	4.923727	3.067743	0.594299	0.345994	0.205318	0.117707	0.070339	0.042024	2,195.8333	123.09281	5.018936	216	1.037983	8.5	3.777778	2.625	2.191111	1.104167	0.794286	0.630208	0.567397	0.278125	0.107336	0.265625	0.082126	0.055851	0.052169	0.027604	0.020366	0.015371	0.014932	0.008691	0.004879	0.542735	12,173	68.210373	116.57841	96.935501	16.527779	0	29	3	0	0	0	68	22	0	0	0	0	0	0	0	0	0	0	2,211.436	2,283.9502	2,211.6133	2,656.2349	2,696.2173	1.856996	1.789534	1.856864	1.552426	1.533488	15	8	0.875	1.549025	22.13854	15.034225	14.912439	11.274886	9.326438	6.797227	21.88854	14.180673	13.626208	10.460112	8.296409	5.871684	0.729618	0.443146	0.296222	0.186788	0.11852	0.080434	4.001986	259.53958	25.129112	11.081686	9.9	9.282431	0.592857	0.335591	0.168875	0.095705	73.638885	0	0	0	3	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	544.7099	1.780932	542.92896	43.741123	91.424225	99.410423	0	10.58502	5.065188	0	0	294.48395	51.444153	0	33.795429	0	0	63.511436	24.924791	135.37482	175.68379	10.746737	0	24.564981	0	24.663788	1,139	{'generated_text': 'The molecule is an organic cation that is the conjugate acid of xanthogalenol, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a xanthogalenol.'}
O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1	BACE_1157	null	5.866461	420.50409	3.7392	4	1	5	31	0	1	4	97.019997	70.751999	117.7854	52.889999	1	1	0	1	1	1	1	0	1	0	1	0	1	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	2	5	0	8	1	3	4	0	1	0	1	0	1	0	1	0	1	0	0	2	1	0	0	0	0	0	0	0	0	7.5275	15.7462	0	27.817801	1.9031	3.7777	7.7999	0	0.2943	0	9.8277	0	5.0111	0	7.1814	0	3.1889	0	0	33.596699	7.5674	0	0	0	0	0	0	0	0	3.7637	3.1492	0	3.4772	1.9031	1.2592	1.95	0	0.2943	0	9.8277	0	5.0111	0	7.1814	0	3.1889	0	0	16.7983	7.5674	0	0	0	0	0	0	0	0	166	414	201	427	55	22.364161	1.907692	2.057362	0.211458	2,656	5.711828	28.660625	24	2.81611	0.214494	505.61743	128.26118	158.84888	67	11,448	18,203	28.131113	11	11,873	29,534	171.35484	120	1,592	139	36.216034	6.393016	2.281788	737	343	11.064516	1.550468	17.928209	10.648843	8.202372	6.353704	4.574822	2.654314	0.578329	0.313201	0.167395	0.092083	0.051987	0.02628	2,157.0667	173.07104	4.597824	1,080	0.939604	7	4.444445	3.423611	2.131111	1.250556	0.778095	0.521719	0.366859	0.253758	0.180496	0.205882	0.090703	0.062247	0.039465	0.022737	0.016915	0.014492	0.011464	0.008186	0.006446	0.472093	11,276	74.745979	128.26118	93.679268	16.5	24	79	0	0	0	0	24	0	0	0	0	0	0	0	0	0	0	0	2,175.4524	2,177.3318	2,175.7913	2,699.2029	2,833.2192	1.765984	1.764479	1.765724	1.443299	1.378589	14	7	1	1.449101	22.009861	14.951563	13.420007	12.028248	9.621471	6.680883	22.009861	14.951563	13.420007	12.028248	9.621471	6.480899	0.709996	0.439752	0.273878	0.174322	0.109335	0.067509	4.022337	293.26868	24.134949	10.508121	7.775207	8.181064	0.585006	0.364227	0.201461	0.114645	70.75	0	0	1	3	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	526.11133	0	526.11133	65.672783	62.81855	81.655891	9.751966	14.710622	9.749552	0	0	281.75198	9.751966	48.729717	16.228121	0.447259	0	39.088078	53.037968	185.45747	124.03477	30.107586	3.556777	15.671634	0	0	1,157	{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organonitrogen heterocyclic compound, a member of azepanes, a member of cyclopropanes and a monocarboxylic acid amide. It derives from an amiloride.'}
O=C1N(CCCCCC)C(=NC1(C1CCCCC1)c1ccccc1)N	BACE_1162	null	5.856985	341.4903	5.212	2	0	7	25	0	1	3	58.689999	50.584	101.1425	43.396999	1	1	0	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	10	0	5	1	2	1	0	1	0	1	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	4.9834	32.959301	0	19.489201	2.1688	3.7588	2.6973	0	0.6445	0	10.432	0	0	0	7.5991	0	3.89	0	0	18.389601	0	0	0	0	0	0	0	0	0	4.9834	3.2959	0	3.8978	2.1688	1.8794	2.6973	0	0.6445	0	10.432	0	0	0	7.5991	0	3.89	0	0	18.389601	0	0	0	0	0	0	0	0	0	128	254	154	276	42	17.969711	1.935484	2.051946	0.235901	1,435	4.783333	23.777077	17	2.680113	0.221948	62.761452	93.732361	117.86332	52.5	6,062	8,213	22.559999	7	6,042	10,719	114.8	74	1,020	119	21.857847	6.532669	2.045119	496	235	9.4	1.504	15.415195	9.926416	7.454794	5.783815	4.313689	2.569064	0.616608	0.367645	0.201481	0.109129	0.062517	0.031717	1,177.8667	78.737457	3.093481	180	1.102935	4	3.333333	2.861111	1.602778	0.941667	0.491565	0.294289	0.096758	0.05125	0.04122	0.148148	0.09009	0.068122	0.036427	0.021402	0.014045	0.012262	0.005692	0.004271	0.004122	0.400457	5,151	57.227734	93.732361	74.969643	12.75	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,289.2858	1,290.1611	1,289.422	1,496.0699	1,552.1342	1.964714	1.963278	1.964491	1.682311	1.620443	12	6	1	1.756972	17.70046	12.197542	10.265513	9.017931	7.54581	5.186615	17.70046	12.197542	10.265513	9.017931	7.54581	4.98663	0.708018	0.451761	0.277446	0.17015	0.10936	0.065614	3.553852	212.07732	19.753086	9.273923	6.585034	7.327544	0.560693	0.344932	0.204048	0.118213	50.583332	0	0	1	2	0	25	27	17	17	3	3	1	1	31	-14	0.68	-1.647059	0.176471	490.2941	0	490.2941	68.704659	37.07856	45.990231	0	12.353073	0	0	0	326.1676	0	30.791382	9.706819	0.447259	0	79.901886	14.58734	269.43997	53.810783	20.071724	3.556777	7.98017	0	0	1,162	{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dimethylphenyl)nitrilo groups, respectively. It is a member of tetrazoles, a member of pyridines, a tertiary amino compound and a primary amino compound.'}
FC1(F)c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1170	null	5.82594	371.38391	2.0023	4	0	1	27	0	1	4	84.470001	71.251999	95.756897	42.623001	1	1	0	1	0	1	1	0	1	0	1	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	0	3	1	0	6	0	2	4	0	3	0	1	0	0	0	1	2	1	0	0	1	0	0	0	0	2	0	0	0	0	11.4625	1.5746	0	17.2328	0	1.9626	5.7927	0	-2.6355	0	9.2627	0	0	0	6.3831	10.6644	2.7387	0	0	16.3869	0	0	0	0	38.638802	0	0	0	0	3.8208	1.5746	0	2.8721	0	0.9813	1.4482	0	-0.8785	0	9.2627	0	0	0	6.3831	5.3322	2.7387	0	0	16.3869	0	0	0	0	19.319401	0	0	0	0	158	448	199	438	57	18.780642	1.790055	2.00487	0.230752	1,576	4.490028	24.703999	28	2.389173	0.189988	4,216.8608	112.41032	127.96922	60.5	6,868	12,311	19.898491	13	7,019	22,275	116.74074	79	1,019	96	51.499939	7.237595	4.370015	475	221	8.185185	1.155007	15.201591	8.517691	7.717015	5.552573	3.88875	2.60046	0.563022	0.283923	0.15749	0.078205	0.042269	0.021853	1,095.1428	100.22198	2.30083	1,050	0.851769	8.5	6.222222	3.986111	2.796111	1.983056	1.135692	0.571216	0.337884	0.160316	0.049383	0.283333	0.126984	0.069932	0.054826	0.040471	0.0277	0.017851	0.014079	0.011451	0.012346	0.646625	5,235	68.345741	112.41032	79.967781	15.25	56	25	0	68	0	0	0	0	12	0	0	0	0	0	2	0	0	0	1,271.7976	1,273.5316	1,270.1174	1,532.8724	1,615.8375	2.074259	2.071946	2.076349	1.774654	1.699891	10	5	1	1.681221	19.61252	12.599808	13.028919	11.683232	8.857254	6.768732	19.61252	12.599808	13.028919	11.683232	8.857254	6.568748	0.72639	0.419994	0.265896	0.164553	0.096275	0.057621	3.477547	264.12842	20.167181	6.706292	4.5625	5.009148	0.624412	0.389367	0.195978	0.115781	71.25	0	0	1	3	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	411.18878	0	411.18878	50.678848	12.655202	97.160233	20.285229	18.911983	13.263793	36.036945	0	162.19653	0	30.791382	64.627296	0.447259	0	37.771442	17.631941	152.03261	53.810783	44.097675	3.556777	7.98017	-1.558562	0	1,170	{'generated_text': 'The molecule is a member of the class of pyrrolopyridines that is 4-(1-methylpyrrolidin-2-yl)pyrrolo[1,2-a]pyridine-3-carboxamide carrying additional 2-(dimethylamino)-3-methylphenyl and trifluoromethyl substituents at positions 4 and 6 respectively. A foliar applied fungicide for cereals which is particularly active against Ascomycetes, Deuteromycetes and Oomycetes It has a role as an antifungal agrochemical. It is a pyrrolopyridine, a member of pyrrolidines, a tertiary amino compound, an organofluorine compound, a monocarboxylic acid amide and an olefinic compound.'}
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1171	null	5.823909	724.81378	4.3029	6	4	17	51	0	5	4	154.67999	133.91901	190.4743	87.468002	1	1	0	1	1	1	1	0	0	0	0	0	1	0	0	0	1	0	1	1	1	0	0	0	1	0	1	0	0	4	3	0	16	4	2	8	0	0	0	0	0	3	0	0	0	1	0	1	4	2	0	0	0	2	0	1	0	0	15.4504	6.2419	0	53.1824	3.8552	1.6385	10.7864	0	0	0	0	0	17.217199	0	0	0	2.8848	0	17.885201	69.430298	18.1483	0	0	0	34.326801	0	-3.0027	0	0	3.8626	2.0806	0	3.3239	0.9638	0.8192	1.3483	0	0	0	0	0	5.7391	0	0	0	2.8848	0	17.885201	17.357599	9.0742	0	0	0	17.163401	0	-3.0027	0	0	258	768.02368	294	630.76923	78	34.501011	1.80531	1.966962	0.170249	10,948	8.586667	43.451027	30	3.329603	0.191925	3,360,437.5	245.9707	308.07703	112.66666	45,666	78,417.539	74.810455	17	46,962	137,590.92	429.33334	289	7,157	326	94.3703	6.856177	5.543916	1,725	825	16.17647	2.10842	28.975279	16.75139	12.745769	8.583681	5.313136	2.95855	0.568143	0.310211	0.169944	0.095374	0.049196	0.026654	9,920.667	492.53299	6.135324	1,296	0.930633	13	5.777778	3.375	3.128889	2.222222	1.389388	1.336806	0.990426	0.813125	0.726865	0.240741	0.077037	0.043269	0.04117	0.027435	0.01597	0.01453	0.01065	0.00847	0.007651	0.479272	65,354	123.71716	245.9707	162.66101	29.777779	45	185	25	86	0	0	160	43	144	0	0	26	0	0	4	0	0	0	8,964.9316	9,114.1318	8,963.2588	12,299.688	12,970.814	1.761874	1.735309	1.76202	1.295188	1.229258	21	11	0.909091	1.450463	37.380817	25.120941	24.043627	18.189604	13.853877	8.958404	37.130817	24.226604	22.632944	17.388739	13.432282	8.666884	0.728055	0.448641	0.301773	0.193208	0.124373	0.07808	5.524482	539.39325	44.101654	21.621342	19.196224	18.696802	0.584944	0.327577	0.162341	0.087503	133.47223	0	0	0	4	0	51	54	24	24	4	4	1	1	44	-20	0.470588	-1.666667	0.166667	863.72992	0	863.72992	77.730896	154.14862	140.13419	9.751966	7.361351	25.794264	0	35.550434	413.25824	36.394699	42.655674	49.108437	33.175568	0	68.639977	55.851967	218.51263	294.12161	41.698093	0	23.571255	0	0	1,171	{'generated_text': 'The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 4-(1,3-thiazol-2-yl)-2-methylpiperidine-4-carboxylic acid with the amino group of 2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(methoxymethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has a role as an anthelminthic drug and a nematicide. It is a member of thiazolidines, a N-acylpiperidine, an aromatic ether, a tertiary alcohol, a secondary carboxamide and a nitrile.'}
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1oc(cn1)C(C)(C)C	BACE_1178	null	5.801343	464.56839	2.8282	4	3	9	33	0	2	3	91.970001	81.667999	118.8811	53.292999	1	1	0	1	1	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	0	1	0	0	1	0	0	0	0	4	7	0	4	2	1	5	0	2	0	0	1	1	0	0	1	0	0	1	1	0	1	0	0	2	0	0	0	0	18.5812	21.575199	0	11.9495	2.2832	1.3066	8.0203	0	3.1723	0	0	5.4058	5.7063	0	0	7.4377	0	0	17.7111	16.292299	0	9.7137	0	0	34.4697	0	0	0	0	4.6453	3.0822	0	2.9874	1.1416	1.3066	1.6041	0	1.5861	0	0	5.4058	5.7063	0	0	7.4377	0	0	17.7111	16.292299	0	9.7137	0	0	17.2349	0	0	0	0	172	459	198	417	50	21.958694	1.767857	1.945298	0.213401	3,307	6.263258	30.432142	23	2.80832	0.219186	12,418.614	134.94847	174.3188	73.5	13,734	22,746	31.64922	12	13,810	37,028	200.42424	142	1,928	117	51.754177	5.643491	2.354322	774	373	11.30303	1.58494	19.958052	11.697156	10.292476	6.397756	4.471291	2.710787	0.604789	0.334204	0.201813	0.104881	0.061251	0.032271	2,945.2	150.5239	5.410927	180	1.002613	10.5	4.222222	2.493056	2.025556	1.573333	0.980408	0.790816	0.559099	0.323125	0.323547	0.3	0.082789	0.049861	0.039717	0.032778	0.018498	0.015816	0.012424	0.008285	0.008745	0.560169	15,047	76.635979	134.94847	97.883316	19.25	14	41	0	50	0	0	20	0	52	0	0	0	0	0	4	0	0	0	2,847	2,850.7068	2,845.2764	3,711.5247	3,943.7314	1.888702	1.886427	1.889418	1.461274	1.379472	14	7	1	1.635706	24.225405	15.481819	15.420723	10.961418	8.622541	6.225144	24.225405	15.481819	15.420723	10.961418	8.622541	5.839061	0.734103	0.442338	0.302367	0.179695	0.118117	0.073912	4.151013	299.55093	27.469584	11.74456	11.441583	9.776308	0.595262	0.32031	0.165941	0.093835	81.666664	0	0	1	2	0	33	35	17	17	3	3	1	1	31	-14	0.515152	-1.647059	0.176471	623.68134	1.780932	621.90039	83.956215	29.293699	96.724197	19.683434	2.646255	11.360349	5.371893	35.550434	339.09485	27.180967	24.717337	44.992203	0	0	35.366535	32.869297	294.49207	86.84285	34.210388	2.44378	8.188327	7.71379	24.663788	1,178	{'generated_text': 'The molecule is a peptide cation that is the conjugate acid of p-[(2,6-difluorophenyl)sulfanyl]-N-methyl-L-alpha-aminobutanamide, arising from the protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a p-[(2,6-difluorophenyl)sulfanyl]-N-methyl-L-alpha-aminobutanamide.'}
O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccc(cc1)C	BACE_1195	null	5.74958	372.4165	4.6605	4	0	2	28	0	1	5	66.07	59.252998	106.6827	51.368999	1	1	0	1	0	1	1	0	1	0	1	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	2	1	0	10	0	1	8	0	1	0	1	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	0	0	7.7974	1.6519	0	35.460499	0	1.146	16.4995	0	0.1595	0	8.9906	0	0	0	6.3848	0	0	0	0	0	23.274401	0	0	0	0	0	0	0	0	3.8987	1.6519	0	3.546	0	1.146	2.0624	0	0.1595	0	8.9906	0	0	0	6.3848	0	0	0	0	0	7.7581	0	0	0	0	0	0	0	0	160	398	197	438	52	21.671013	2.036364	2.168346	0.214813	1,869	4.944445	25.912676	27	2.686495	0.204604	73.450661	115.39265	136.40149	60	8,401	13,403	23.714285	11	8,967	22,337	133.5	92	1,162	116	22.247553	2.687692	1.997771	617	277	9.892858	1.336735	15.729918	9.150297	7.140106	5.392244	3.757478	2.466713	0.561783	0.285947	0.148752	0.078148	0.039552	0.020055	1,239.9637	143.81583	2.64068	6,120	0.85784	7	4.222222	2.097222	2.201111	1.361389	0.862902	0.467935	0.328814	0.169059	0.118867	0.21875	0.087963	0.040331	0.044022	0.027783	0.020068	0.013763	0.012647	0.008453	0.009144	0.47378	6,916	69.753777	115.39265	85.028587	14	2	26	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	1,436.2262	1,436.8379	1,436.4159	1,743.9496	1,811.0525	1.798485	1.797738	1.79825	1.495654	1.444809	13	7	0.857143	1.38428	19.302753	13.586485	12.730392	11.354002	9.412034	7.660792	19.302753	13.586485	12.730392	11.354002	9.412034	7.334329	0.689384	0.424578	0.265217	0.164551	0.099074	0.062155	3.815833	273.90024	19.933594	7.921875	6.25	5.639694	0.594048	0.358645	0.201472	0.127302	59.25	0	0	1	4	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	413.25247	0	413.25247	42.404644	79.978546	20.071724	29.003626	21.558237	15.195564	0	0	205.04013	29.003626	12.853045	9.706819	0	0	45.546242	56.833328	50.858471	184.44162	14.250296	0	9.75903	0	0	1,195	{'generated_text': 'The molecule is a member of the class of oxolanes that is tetrahydrofuran substituted by an amino group at position 2 and a 2,4-dimethyl-1,3-oxazol-2-yl group at position 5. It is an aromatic amine and an oxolane. It derives from a hydride of a tetrahydrofuran.'}
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1onc(n1)C([NH3+])(Cc1ccccc1)C)C	BACE_1198	null	5.737549	552.6402	2.2669	5	2	9	39	0	3	4	141.42	98.002998	144.7261	68.625	1	1	0	1	1	1	1	0	1	1	0	0	1	0	0	1	1	0	0	1	0	1	0	0	1	0	1	0	0	4	1	0	12	1	1	8	0	1	1	0	0	1	0	0	2	1	0	0	3	0	1	0	0	1	0	1	0	0	15.7135	2.438	0	40.383499	1.0541	0.8147	13.2122	0	0.8179	8.2133	0	0	5.2688	0	0	12.5718	2.8522	0	0	48.996201	0	7.518	0	0	16.3549	0	-2.8941	0	0	3.9284	2.438	0	3.3653	1.0541	0.8147	1.6515	0	0.8179	8.2133	0	0	5.2688	0	0	6.2859	2.8522	0	0	16.3321	0	7.518	0	0	16.3549	0	-2.8941	0	0	208	573.02368	242	510.76923	62	26.640825	1.8	1.980003	0.193743	5,311	7.167341	35.130203	29	3.238005	0.213526	107,067.23	171.71271	217.79297	84.666664	22,463	37,588.23	49.086128	15	23,197	64,470.383	272.35898	187	3,329	216	57.624554	6.250337	5.344822	1,175	555	14.230769	2.106509	22.479473	12.901592	10.629011	6.849908	4.162217	2.374936	0.576397	0.307181	0.171436	0.09013	0.046766	0.022836	4,428	285.02756	5.181309	1,080	0.921542	11.5	5.777778	2.652778	2.771667	2.034722	1.189478	0.980974	0.8292	0.515941	0.40333	0.27381	0.09319	0.042787	0.046194	0.033356	0.0183	0.01635	0.014807	0.009213	0.00761	0.548006	27,690	93.98336	171.71271	124.39743	21.777779	54	115	29	57	0	0	36	14	46	0	0	12	0	0	0	0	0	0	4,078.8779	4,186.6567	4,078.0649	5,204.2529	5,382.7412	1.815207	1.77204	1.815374	1.430443	1.381917	19	10	0.9	1.394273	28.621668	19.224693	19.729748	14.888597	10.652863	7.678595	28.371668	18.330355	18.319065	14.087732	10.231268	7.000992	0.727479	0.436437	0.295469	0.185365	0.114958	0.070717	4.667049	385.25241	32.35701	13.821446	13.093004	11.467196	0.603419	0.335428	0.159162	0.090737	97.555557	0	0	1	3	0	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	641.31195	17.866821	623.44513	59.474869	97.65374	142.12427	10.805411	9.606385	10.364537	0	17.775217	293.50751	17.866821	17.938335	24.554218	42.617336	0	71.931793	68.803947	179.20445	148.94417	15.946196	-5.536391	15.021514	7.023863	36.995682	1,198	{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(trimethylsulfamoyl)benzoic acid with the primary amino group of N(1)-[3-(trimethylsulfamoyl)pentan-2-yl]-1,3-benzoxazole. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and an antibacterial agent. It is a sulfonamide, a member of 1,3-benzoxazoles, a member of pyrrolidines, a tertiary carboxamide, an organic sulfide and a secondary carboxamide.'}
Clc1ccc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_1211	null	5.694649	392.83499	4.8387	4	0	2	28	0	1	5	66.07	61.363998	106.4463	51.504002	1	1	0	1	0	1	1	0	1	0	1	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	1	1	0	10	0	1	8	0	1	0	1	0	0	0	1	0	0	0	0	0	3	0	0	0	0	0	0	1	0	3.563	1.5936	0	32.964401	0	1.0939	14.7023	0	0.0959	0	8.905	0	0	0	6.2893	0	0	0	0	0	23.01	0	0	0	0	0	0	7.3006	0	3.563	1.5936	0	3.2964	0	1.0939	1.8378	0	0.0959	0	8.905	0	0	0	6.2893	0	0	0	0	0	7.67	0	0	0	0	0	0	7.3006	0	160	397.60495	197	437.11111	52	21.671013	2.036364	2.168346	0.214813	1,869	4.944445	25.912676	27	2.686495	0.204604	73.450661	115.39265	136.40149	60.333332	8,401	13,355.889	23.714285	11	8,967	22,165.223	133.5	92	1,162	116	24.684217	2.666581	2.023834	617	277	9.892858	1.336735	15.107882	8.839279	6.780974	5.184899	3.653805	2.355021	0.539567	0.276227	0.14127	0.075143	0.038461	0.019147	1,239.9637	143.81583	2.64068	6,120	0.828682	7	4.222222	2.097222	2.201111	1.361389	0.862902	0.467935	0.328814	0.169059	0.118867	0.21875	0.087963	0.040331	0.044022	0.027783	0.020068	0.013763	0.012647	0.008453	0.009144	0.47378	6,916	69.753777	115.39265	88.204018	13.916667	2	26	0	0	20	0	16	0	0	31	0	0	0	0	0	0	0	0	1,418.7556	1,431.1737	1,418.5632	1,743.0441	1,805.8507	1.813273	1.80247	1.813365	1.496194	1.447741	13	7	0.857143	1.38428	19.802753	13.87516	13.13864	11.642677	9.5787	7.874868	19.302753	13.586485	12.730392	11.354002	9.412034	7.334329	0.689384	0.424578	0.265217	0.164551	0.099074	0.062155	3.815833	273.90024	20.363668	8.184401	6.475067	5.952301	0.594048	0.358645	0.201472	0.127302	61.361111	0	0	1	4	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	396.53726	0	396.53726	32.383957	79.978546	20.071724	29.003626	18.911983	17.112534	0	0	199.07487	29.003626	12.853045	9.706819	0	0	52.647068	63.972637	19.903116	184.44162	14.250296	0	9.75903	0	0	1,211	{'generated_text': 'The molecule is an organic heterotricyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It is an organic heterotricyclic compound, a member of phenols, an oxacycle and a cyclic ether.'}
O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1	BACE_1235	null	5.578396	599.67517	4.3088	4	4	16	43	4	4	2	193.81	118.167	160.7312	67.692001	1	1	0	1	1	1	1	0	0	0	0	0	1	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	5	4	0	8	6	3	4	0	0	0	0	0	3	0	0	0	0	0	1	5	0	0	0	2	0	0	0	0	0	24.6651	10.2401	0	24.2957	9.2497	3.8551	5.9606	0	0	0	0	0	17.7652	0	0	0	0	0	18.293501	81.662804	0	0	0	36.543098	0	0	0	0	0	4.933	2.56	0	3.037	1.5416	1.285	1.4902	0	0	0	0	0	5.9217	0	0	0	0	0	18.293501	16.3326	0	0	0	18.271601	0	0	0	0	0	208	634	233	567	63	26.876392	1.686275	1.868306	0.192892	7,138	7.904762	38.13002	21	3.242769	0.211001	6,793,306	188.79028	248.59712	96.5	28,435	51,486	60.046513	15	27,776	89,261	332	218	4,902	261	80.384529	6.612689	2.595721	1,269	633	14.72093	2.099513	25.11071	14.222198	11.545439	6.793738	4.390701	2.723318	0.58397	0.323232	0.192424	0.09846	0.056291	0.032039	6,578.6665	131.36572	5.82284	36	0.969695	11.5	5.777778	2.75	2.724444	1.854167	1.160816	1.013889	0.801461	0.619375	0.623508	0.261364	0.096296	0.043651	0.043943	0.028093	0.017326	0.014484	0.010979	0.008485	0.009169	0.52462	39,872	98.582848	188.79028	128.40057	26.25	90	336	0	0	0	0	290	0	0	0	0	0	0	0	0	0	0	0	6,203.1787	6,209.457	6,204.2197	7,884.1997	8,352.0381	2.407209	2.404768	2.406812	1.911329	1.808961	19	10	0.9	2.104015	32.266857	20.170519	18.893833	13.681378	9.858536	6.964821	32.266857	20.170519	18.893833	13.681378	9.858536	6.964821	0.750392	0.458421	0.314897	0.198281	0.126391	0.081939	4.88652	404.45309	39.179752	19.611666	16.931217	17.869308	0.58505	0.316067	0.145828	0.083828	118.16666	0	0	0	2	0	43	44	12	12	2	2	1	1	22	-10	0.27907	-1.666667	0.166667	807.62445	0	807.62445	93.547592	85.278481	115.76273	0	5.003803	9.368727	0	0	498.66315	16.638498	67.373009	6.779002	0	94.800087	68.688614	64.37529	303.58282	114.07071	39.476315	0	31.840132	0	0	1,235	{'generated_text': 'The molecule is a peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Leu.'}
OC(C(NC(=O)C1CC(CCC1)C1(NC(=O)C)CCCC1)Cc1ccccc1)CC(C(=O)NCCCC)C	BACE_1237	null	5.568636	527.73853	4.427	4	4	13	38	0	5	3	107.53	84.583	150.0733	62.973	1	1	0	1	1	1	1	0	1	0	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	3	13	0	5	5	3	1	0	1	0	0	0	3	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	14.1018	42.555302	0	20.331301	9.5115	6.0625	3.0539	0	1.9063	0	0	0	19.8034	0	0	0	0	0	18.5769	55.839401	0	0	0	0	0	0	0	0	0	4.7006	3.2735	0	4.0663	1.9023	2.0208	3.0539	0	1.9063	0	0	0	6.6011	0	0	0	0	0	18.5769	18.6131	0	0	0	0	0	0	0	0	0	188	406	215	379	56	25.829895	1.831325	1.973353	0.196761	5,037	7.165007	34.452126	21	3.221777	0.217966	7,700.3491	161.28885	211.22015	81.5	20,737	29,981	45.479225	11	20,837	43,287	265.10526	180	3,234	236	48.75769	6.595385	2.174979	1,079	522	13.736842	2.105263	23.63785	14.825698	11.758368	8.709978	6.069606	4.286468	0.622049	0.370642	0.217748	0.13	0.07683	0.047627	4,606.3335	205.22501	5.741751	180	1.111927	8.5	4.444445	2.3125	2.156111	1.590556	0.888889	0.852466	0.499614	0.386875	0.333846	0.2125	0.082305	0.041295	0.036544	0.025247	0.015066	0.014956	0.009084	0.0073	0.006677	0.444295	25,998	87.770126	161.28885	112.9688	20.75	24	77	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	0	4,673.5181	4,676.9233	4,674.0708	5,517.5278	5,742.3926	1.741363	1.740101	1.74116	1.48117	1.424569	18	9	1	1.622003	27.545395	18.236019	16.167198	12.617735	9.565671	7.028482	27.545395	18.236019	16.167198	12.617735	9.565671	6.612428	0.724879	0.4559	0.299393	0.188324	0.121084	0.077793	4.633656	353.45673	32.513748	16.444445	14.464286	14.070278	0.568974	0.323111	0.171099	0.095855	84.583336	0	0	1	2	0	38	40	17	17	3	3	1	1	31	-14	0.447368	-1.647059	0.176471	772.42596	0	772.42596	107.33266	54.287132	116.05143	0	2.646255	0	0	0	492.10846	16.638498	74.152016	0	0	0	81.308884	36.54911	435.79187	65.749138	30.107586	7.98017	24.148668	0	0	1,237	{'generated_text': 'The molecule is a cyclohexanecarboxylate ester that is the ethyl ester of cyclohexane-1-carboxylic acid. It has a role as a human xenobiotic metabolite. It is a cyclohexanecarboxylate ester and a tertiary carboxamide.'}
O(C)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	BACE_1261	null	5.481486	363.45279	3.1884	3	0	4	27	0	3	4	67.919998	58.417999	105.1919	47.783001	1	1	0	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	3	2	0	8	2	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	12.2599	5.0269	0	30.334999	3.9253	3.1394	9.9521	0	1.0537	0	9.6809	0	0	0	7.2548	0	3.1205	0	0	16.126801	7.7764	0	0	0	0	0	0	0	0	4.0866	2.5134	0	3.7919	1.9627	1.5697	2.488	0	1.0537	0	9.6809	0	0	0	7.2548	0	3.1205	0	0	16.126801	7.7764	0	0	0	0	0	0	0	0	150	344	182	364	46	19.591572	1.894737	2.065999	0.225926	1,937	5.518518	25.774195	24	2.876034	0.241031	629.51251	102.84032	133.5946	57.5	8,455	13,233	23.127571	11	8,799	21,331	143.48148	104	1,066	103	23.097017	5.248269	1.662386	633	293	10.851851	1.657064	15.97599	9.273834	7.762815	5.871353	4.025984	2.752157	0.591703	0.309128	0.172507	0.097856	0.052286	0.030923	1,498.6666	137.15045	4.435609	648	0.927383	7	3.833333	2.798611	1.805	0.906389	0.595238	0.47658	0.27388	0.275941	0.156719	0.233333	0.09127	0.060839	0.046282	0.025177	0.019201	0.016434	0.010534	0.012543	0.008248	0.515614	8,126	62.455082	102.84032	80.437294	13.75	6	44	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	1,613.369	1,614.0062	1,613.5084	1,833.3511	1,886.045	1.608468	1.607928	1.608354	1.451586	1.418778	14	7	1	1.346689	19.181435	12.908834	12.269737	10.484087	8.336145	5.758491	19.181435	12.908834	12.269737	10.045255	8.336145	5.67911	0.710423	0.430294	0.272661	0.176233	0.108262	0.065277	3.827063	238.33713	20.280001	9.212018	7.077505	6.919249	0.598369	0.363082	0.191642	0.108446	58.416668	1	0	0	3	0	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	454.43088	0	454.43088	54.132046	63.388626	45.990231	9.751966	16.265728	5.065188	0	0	259.8371	9.751966	40.498199	0	0.447259	0	51.479984	35.37495	160.66499	118.78341	20.071724	9.378205	7.98017	0	0	1,261	{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at positions 3 and 5 have been replaced by amino groups. It is a member of pyrrolidin-2-ones and a tertiary amino compound.'}
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCOC1	BACE_1277	null	5.39794	461.52139	2.0414	4	3	9	33	0	3	4	84.400002	80.750999	114.9325	53.833	1	1	0	1	1	1	1	0	1	0	0	1	1	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	1	6	0	7	3	1	5	0	1	0	0	1	1	0	0	0	0	0	1	1	2	0	0	0	2	0	0	0	0	3.7236	14.9892	0	24.704399	3.7008	1.2631	8.6878	0	1.9179	0	0	5.2952	5.5932	0	0	0	0	0	17.2288	15.9862	17.673	0	0	0	33.962502	0	0	0	0	3.7236	2.4982	0	3.5292	1.2336	1.2631	1.7376	0	1.9179	0	0	5.2952	5.5932	0	0	0	0	0	17.2288	15.9862	8.8365	0	0	0	16.981199	0	0	0	0	174	487	203	424	49	23.750454	1.913044	2.053839	0.205194	3,503	6.63447	30.834799	24	3.059249	0.235074	1,613.6757	132.5722	176.21591	74	15,092	25,828	34.49403	11	15,777	45,734	212.30302	153	1,957	145	51.537605	5.596649	2.350196	895	418	12.666667	1.939394	18.728487	11.388445	9.011962	6.37831	4.567249	2.852441	0.56753	0.316346	0.176705	0.101243	0.057091	0.033168	3,079	232.70197	6.073105	648	0.949037	8.5	3.444444	2.541667	1.439444	1.312222	0.81161	0.597222	0.41373	0.261867	0.226714	0.236111	0.071759	0.051871	0.029988	0.02678	0.016909	0.013272	0.009851	0.008183	0.006668	0.464724	17,157	75.795921	132.5722	100.68787	19	4	48	0	28	0	0	52	0	88	0	0	0	0	0	4	0	0	0	3,003.8096	3,007.3625	3,002.0588	3,826.894	4,048.3752	1.502479	1.500874	1.503038	1.200636	1.140007	16	8	1	1.297317	23.424074	15.842975	14.808837	11.285645	9.46449	6.233992	23.424074	15.842975	14.808837	10.807092	9.46449	6.129825	0.70982	0.440083	0.290369	0.180118	0.118306	0.072974	4.395242	299.25427	25.959827	13.262341	11.914497	10.432971	0.584187	0.326932	0.178633	0.100887	82.25	1	0	0	3	0	33	36	21	21	4	4	1	1	38	-17	0.636364	-1.619048	0.190476	570.20917	6.230293	563.97888	56.449299	71.162086	88.814957	4.449362	7.938765	11.360349	0	35.550434	294.48395	38.427902	24.717337	35.550434	0	0	25.739992	35.196827	140.32509	205.42134	23.997978	7.98017	8.188327	0	24.663788	1,277	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide.'}
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(Cl)cc(Cl)c2)C1O	BACE_1286	null	5.376751	510.2493	2.8809	3	3	5	28	0	4	3	99.589996	71.889999	112.24	52.109001	0	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	1	1	1	0	4	0	6	3	0	6	0	0	0	0	1	0	0	0	0	0	0	2	2	0	0	0	0	0	0	1	2	1	0	8.1758	0	19.3447	3.6276	0	10.1243	0	0	0	0	4.5649	0	0	0	0	0	0	29.6707	33.459202	0	0	0	0	0	0	-2.3959	15.1238	4	0	2.0439	0	3.2241	1.2092	0	1.6874	0	0	0	0	4.5649	0	0	0	0	0	0	14.8354	16.729601	0	0	0	0	0	0	-2.3959	7.5619	4	148	325.30075	170	256.72079	43	18.898424	1.777778	1.963922	0.230031	2,170	5.740741	26.71059	21	2.869331	0.240173	2,227.0322	106.30363	140.65941	59.583332	9,164	13,582.562	26.142857	11	9,296	20,358.865	155	110	1,260	106	47.786873	5.536282	4.997181	634	302	10.785714	1.943878	15.153853	9.436287	7.987189	5.594059	4.358228	2.603229	0.541209	0.314543	0.181527	0.107578	0.065048	0.038854	1,770.1666	106.0798	4.644066	216	0.943629	9	3.333333	2.8125	2.182222	0.861111	0.835102	0.598958	0.551272	0.149375	0.115702	0.3	0.075758	0.065407	0.057427	0.024603	0.02257	0.015358	0.016214	0.005745	0.008264	0.583082	9,327	63.395798	106.30363	104.62177	14.486111	0	20	3	0	10	8	38	14	0	80	26	0	16	7	0	0	4	26	1,729.7633	1,838.8318	1,728.5631	2,141.7424	2,155.323	1.920856	1.811427	1.921783	1.568487	1.559225	14	7	1	1.556051	22.724327	15.134085	16.02622	11.772317	10.347555	6.871141	20.474327	13.125831	13.181911	9.681399	8.022898	5.324995	0.731226	0.437528	0.299589	0.186181	0.119745	0.079478	3.835227	237.55685	24.826159	10.873264	10.581497	9.640764	0.601531	0.327564	0.167501	0.092943	71.444443	0	0	0	3	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	459.8215	1.780932	458.04056	18.269474	66.205727	91.222099	0	5.29251	9.282133	0	0	269.54956	34.805656	0	33.795429	0	0	62.39415	80.341171	60.243408	136.45451	10.746737	0	16.376654	0	24.663788	1,286	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the amino group of 4-hydroxy-3-(4-chlorobenzyl)-2-hydroxypiperidine. The major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-3-(4-chlorobenzyl)-2-hydroxypiperidine.'}
n1c(cccc1N)Cn1c(ccc1-c1ccccc1)-c1ccccc1	BACE_1300	null	5.283997	325.4064	5.102	1	1	4	25	0	0	4	43.84	50.501999	100.4701	51.254002	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	15	0	0	6	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	2.1576	0	53.910198	0	0	13.4287	0	0	0	9.0553	0	0	0	0	6.2375	0	3.8741	0	0	0	0	0	0	0	0	0	0	0	0	2.1576	0	3.594	0	0	2.2381	0	0	0	9.0553	0	0	0	0	6.2375	0	3.8741	0	0	0	0	0	0	0	0	0	0	0	132	294	155	337	37	19.473787	2.112676	2.179186	0.226608	1,447	4.823333	23.82015	19	2.428493	0.220593	12.369317	93.187302	118.26074	51.5	6,448	9,891	19.552	7	6,827	15,747	115.76	75	1,019	78	9.694054	1.865534	1.118353	437	200	8	1.12	13.839138	8.328951	5.9758	4.268188	2.958998	1.689244	0.553566	0.297463	0.157258	0.08369	0.045523	0.02314	1,133	111.52804	2.835143	1,080	0.892388	3.5	2.222222	1.472222	1.019445	0.7925	0.408163	0.201389	0.195515	0.105	0.024691	0.125	0.05848	0.03979	0.028318	0.020855	0.010741	0.005594	0.006983	0.006563	0.004938	0.302323	5,103	57.286148	93.187302	75.092361	11.75	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,077.1428	1,078.2117	1,077.3019	1,316.9219	1,383.2	1.948925	1.946935	1.948628	1.588441	1.511909	10	5	1	1.45455	17.062267	12.309663	10.7386	9.094375	7.549162	5.017155	17.062267	12.309663	10.7386	9.094375	7.549162	4.714406	0.682491	0.439631	0.282595	0.178321	0.116141	0.069329	3.732116	214.16916	18.367348	8.792244	8.485025	6.459608	0.568714	0.330483	0.190341	0.109243	50.5	0	0	1	3	0	25	28	23	23	4	4	1	1	42	-19	0.92	-1.652174	0.173913	384.81265	0	384.81265	6.176333	141.55301	29.513493	0	3.611739	0	13.584602	7.026261	183.34723	-0.300915	12.853045	9.441768	0	0	94.379974	38.232643	8.59645	194.51172	27.097986	0	0	0	0	1,300	{'generated_text': 'The molecule is a member of the class of cyclohexanols that is cyclohexane-1,3-diol substituted by a 1-aminopiperidin-3-yl group at position 2 (the 2R,3S-stereoisomer). It has a role as a TRP channel blocker. It is a member of cyclohexanols, a member of pyridines and a member of benzenes. It derives from a cyclohexane-1,3-diol.'}
O1c2ncccc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2	BACE_1302	null	5.277366	396.50259	0.8387	4	3	7	29	0	3	4	88.059998	62.917	108.8869	50.290001	1	1	0	1	1	1	1	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	1	6	0	8	3	1	3	0	1	0	0	1	1	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	3.8698	17.635599	0	30.2395	4.9049	1.4552	7.6838	0	1.4306	0	0	5.2623	5.8338	0	0	6.4807	0	0	17.327499	16.0665	9.0948	0	0	0	0	0	0	0	0	3.8698	2.9393	0	3.7799	1.635	1.4552	2.5613	0	1.4306	0	0	5.2623	5.8338	0	0	6.4807	0	0	17.327499	16.0665	9.0948	0	0	0	0	0	0	0	0	154	351	180	354	43	21.55323	1.988571	2.102685	0.215399	2,344	5.773399	27.437035	22	2.665994	0.230424	97.606354	112.15857	146.99007	62.5	10,288	15,692	25.184305	9	10,860	25,016	161.65517	116	1,324	107	28.967873	4.906217	1.986655	667	305	10.517241	1.462545	16.881767	10.509626	8.382519	5.653273	4.585588	3.026157	0.58213	0.328426	0.186278	0.102787	0.060337	0.036026	1,991.3953	170.27219	4.992293	840	0.985277	6.5	2.666667	2.25	1.711111	0.840278	0.628571	0.487847	0.287226	0.315625	0.173554	0.203125	0.062016	0.052326	0.040741	0.019541	0.016117	0.013551	0.008704	0.010181	0.005424	0.426302	9,924	66.35244	112.15857	87.504463	15.25	16	45	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	2,055.2144	2,057.0073	2,055.5322	2,545.7473	2,672.0403	1.515175	1.513834	1.514941	1.227513	1.170569	13	7	0.857143	1.338368	20.269375	14.045244	12.914273	9.780175	8.625243	6.15863	20.269375	14.045244	12.914273	9.780175	8.161855	6.15863	0.698944	0.438914	0.286984	0.177821	0.113359	0.073317	4.080511	255.07889	22.203125	11.039481	10.236885	8.452103	0.578777	0.32608	0.182145	0.107408	62.916668	0	1	0	3	0	29	32	19	21	4	2	0.5	2	40	-19	0.655172	-2	0.105263	515.68561	1.780932	513.90466	48.909653	71.823029	89.010406	20.673861	5.29251	0	0	7.407086	272.56906	28.171394	24.717337	9.441768	0	0	42.899986	37.318661	179.40114	116.74039	28.755558	15.387257	8.188327	0	24.663788	1,302	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of oxymetazoline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxymetazoline.'}
S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)Cc1ccccc1	BACE_1307	null	5.259637	607.78333	2.7298	4	5	14	43	0	4	4	149.59	101.751	165.537	76.735001	1	1	0	1	1	1	1	0	0	0	0	1	1	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	1	8	0	14	4	2	4	0	0	0	0	1	3	0	0	0	0	0	1	4	0	0	0	0	0	0	1	0	0	4.8629	23.195299	0	50.1586	6.2764	3.0815	8.3894	0	0	0	0	5.0656	17.2118	0	0	0	0	0	18.021	69.676102	0	0	0	0	0	0	-2.9579	0	0	4.8629	2.8994	0	3.5828	1.5691	1.5408	2.0973	0	0	0	0	5.0656	5.7373	0	0	0	0	0	18.021	17.419001	0	0	0	0	0	0	-2.9579	0	0	216	517.02368	243	434.76923	61	30.394243	1.904059	2.02758	0.181386	7,566	8.378737	38.648502	25	3.462577	0.227353	3,557.1719	187.77005	251.18062	91.666664	32,131	48,527.691	62.644672	12	33,578	76,042.922	351.90698	240	4,812	266	60.464336	6.361639	5.469217	1,518	716	16.651163	2.526771	24.913822	15.598475	11.998581	8.234485	5.766035	3.061483	0.579391	0.339097	0.193526	0.112801	0.064787	0.035599	6,868.6665	402.35791	7.256731	1,296	1.017292	9.5	4	2.8125	2.315556	1.541667	1.077551	0.574653	0.673721	0.438125	0.355372	0.206522	0.064516	0.046107	0.038593	0.023359	0.016327	0.009121	0.011045	0.007067	0.006127	0.422655	45,931	99.832542	187.77005	137.00795	23.277779	40	134	30	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	6,146.4316	6,467.3691	6,147.2764	8,213.668	8,416.5889	1.564338	1.489341	1.564121	1.17395	1.144327	22	11	1	1.276339	30.908279	21.535027	20.117184	15.195354	12.399001	7.8641	30.658279	20.681473	18.830952	14.354093	11.3811	7.057241	0.712983	0.449597	0.303725	0.196631	0.127878	0.082061	5.227995	412.42859	36.338017	18.738079	18.430994	15.834991	0.575305	0.316511	0.163089	0.09039	101.30556	0	0	0	4	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	769.49951	1.780932	767.71857	69.181694	136.98862	148.30344	0	7.650058	4.684363	0	0	402.69135	18.41943	42.655674	6.779002	39.249611	0	107.72806	54.401276	194.52844	208.15685	48.507313	0.55013	15.87979	7.98017	24.663788	1,307	{'generated_text': 'The molecule is an organic cation obtained by protonation of the sulfonamide nitrogen of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem.'}
O(C)c1ccccc1C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1	BACE_1320	null	5.187087	558.6911	3.465	5	3	13	41	0	2	4	113.3	92.001999	156.89011	73.242996	1	1	0	1	1	1	1	1	0	0	0	1	1	0	0	1	1	1	1	1	1	0	0	0	0	0	0	0	0	3	6	0	13	2	2	4	2	0	0	0	1	1	0	0	1	1	1	1	2	1	0	0	0	0	0	0	0	0	13.0145	16.702101	0	47.938801	2.4322	2.2831	9.6527	3.5078	0	0	0	5.0299	5.9742	0	0	6.3272	3.8491	3.0501	17.7883	35.621498	8.3746	0	0	0	0	0	0	0	0	4.3382	2.7837	0	3.6876	1.2161	1.1416	2.4132	1.7539	0	0	0	5.0299	5.9742	0	0	6.3272	3.8491	3.0501	17.7883	17.810801	8.3746	0	0	0	0	0	0	0	0	206	523	240	522	64	29.125732	1.906977	2.034772	0.185294	6,171	7.52561	36.630001	24	3.240625	0.211927	3,521.7019	180.88249	233.09169	88.5	25,972	40,578	53.195717	12	26,771	64,706	301.02438	205	3,937	241	44.380909	6.705376	2.164678	1,258	597	14.560976	2.086853	23.993845	14.104352	10.222403	7.231896	4.774344	2.931912	0.585216	0.320553	0.173261	0.092717	0.050256	0.027147	5,512.6782	338.13467	5.967579	1,044	0.96166	6.5	4.666667	3.076389	2.330555	1.413611	1.123401	0.753543	0.573224	0.492199	0.320992	0.147727	0.079096	0.048069	0.036993	0.022088	0.017283	0.011593	0.008957	0.007813	0.005262	0.379618	33,285	97.004089	180.88249	124.94022	22.25	54	128	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	0	5,151.3569	5,157.7168	5,152.4028	6,749.4839	7,173.1802	1.649921	1.647888	1.649593	1.268436	1.195114	19	10	0.9	1.380062	29.19166	19.922255	16.988064	14.501266	11.274663	8.036929	29.19166	19.922255	16.988064	14.501266	11.274663	7.79993	0.711992	0.452778	0.287933	0.185914	0.118681	0.075727	4.92972	402.15515	33.884296	17.477736	14.101563	14.44441	0.565505	0.338493	0.182874	0.102531	92	0	0	1	3	0	41	44	21	22	4	3	0.75	1.333333	41	-19	0.512195	-1.809524	0.142857	739.54266	1.780932	737.76178	77.625069	111.01847	124.06232	32.300713	9.047772	5.065188	0	0	380.42316	28.171394	35.318058	16.925728	0	0	83.395065	49.317665	210.56802	234.99031	30.294601	0	15.87979	0	34.682064	1,320	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of LY-310762. It is a conjugate acid of a LY-310762.'}
O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(nc2)C)ccc1)N)C	BACE_1325	null	5.150028	352.39041	-0.4261	5	1	3	26	0	1	3	113.57	63.918999	95.222198	43.181	1	1	0	1	0	1	1	0	1	0	1	0	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	3	1	0	6	0	3	4	0	1	0	1	0	1	0	1	2	1	0	0	2	0	0	0	0	0	0	0	0	0	11.5964	1.8071	0	18.751499	0	3.3285	6.5301	0	-0.0274	0	9.4743	0	4.528	0	6.4883	11.0926	3.3236	0	0	30.9974	0	0	0	0	0	0	0	0	0	3.8655	1.8071	0	3.1253	0	1.1095	1.6325	0	-0.0274	0	9.4743	0	4.528	0	6.4883	5.5463	3.3236	0	0	15.4987	0	0	0	0	0	0	0	0	0	138	386	163	391	44	17.799812	1.803468	1.982995	0.237024	1,725	5.307693	24.933891	20	2.763342	0.240246	881.90247	97.272072	126.60983	57	7,339	12,627	21.23077	10	7,442	21,615	132.69231	97	928	104	33.204948	5.637622	2.373526	567	269	10.346154	1.576923	14.853909	8.097068	6.414518	4.225651	2.849583	1.432283	0.571304	0.289181	0.156452	0.079729	0.043175	0.022035	1,383.5	89.055016	4.439177	216	0.867543	7.5	4.222222	2.5625	1.897778	0.888889	0.510204	0.428819	0.295792	0.204375	0.164983	0.267857	0.102981	0.058239	0.048661	0.026144	0.017007	0.016493	0.012861	0.00929	0.009705	0.559532	6,959	59.252388	97.272072	77.549538	14.5	93	68	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	1,347.75	1,349.4552	1,348.0162	1,751.9489	1,861.3961	2.016849	2.014376	2.016466	1.567271	1.478125	13	7	0.857143	1.580758	18.896976	12.29155	11.779268	9.742009	7.724442	4.773728	18.896976	12.29155	11.779268	9.742009	7.724442	4.773728	0.726807	0.438984	0.287299	0.183811	0.117037	0.073442	3.632674	218.81161	20.727041	8.56633	6.842975	6.829025	0.599023	0.352264	0.179301	0.095639	63.916668	0	0	0	3	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	428.95151	0	428.95151	58.899784	28.498562	129.40384	21.84379	12.353073	4.684363	9.687598	0	163.58049	0	67.878304	16.668028	0	0	17.159994	52.450394	114.22324	115.9143	34.807034	-5.821429	7.98017	7.691464	0	1,325	{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by methyl groups, while the hydrogen at position 6 is replaced by a 2,3,5-trimethyl-2-oxo-1,2,3,4-tetrahydropyrazin-5-yl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of pyrazines, an aromatic amine, an oxo monocarboxylic acid amide, a tertiary amino compound, a secondary amino compound and a pyrazine. It derives from an amiloride.'}
S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1	BACE_1334	null	5.102373	593.75671	2.7229	4	5	13	42	0	4	4	149.59	100.251	160.702	74.900002	1	1	0	1	1	1	1	0	0	0	0	1	1	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	1	7	0	14	4	2	4	0	0	0	0	1	3	0	0	0	0	0	1	4	0	0	0	0	0	0	1	0	0	4.8467	21.7384	0	48.3256	6.2152	3.0243	7.4041	0	0	0	0	5.0445	16.9065	0	0	0	0	0	17.9445	68.407204	0	0	0	0	0	0	-3.2169	0	0	4.8467	3.1055	0	3.4518	1.5538	1.5122	1.851	0	0	0	0	5.0445	5.6355	0	0	0	0	0	17.9445	17.101801	0	0	0	0	0	0	-3.2169	0	0	212	513.02368	241	427.07693	62	29.701097	1.901887	2.028241	0.183491	6,990	8.118467	37.818035	25	3.393548	0.225086	3,199.895	183.02097	243.03287	89.666664	29,723	45,302.922	58.27211	12	31,065	71,589.695	332.85715	226	4,488	256	60.412624	6.340603	5.614124	1,420	669	15.928572	2.408163	24.206717	15.098475	11.555785	8.117531	5.526917	2.934661	0.57635	0.335522	0.189439	0.109696	0.062806	0.034124	6,322.6665	378.89496	6.986288	1,296	1.006565	9	4.666667	2.6875	2.253333	1.513889	0.919184	0.678819	0.620559	0.42125	0.367616	0.2	0.076503	0.043347	0.038192	0.023655	0.014362	0.010949	0.010518	0.00714	0.006565	0.424665	41,053	97.950386	183.02097	133.8448	22.777779	40	134	30	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	5,661.3052	5,945.8535	5,662.1255	7,605.0762	7,812.3091	1.585351	1.511846	1.58512	1.184361	1.151686	21	11	0.909091	1.29033	30.201172	21.029461	19.582571	15.576255	12.17914	7.800668	29.951172	20.208347	18.282095	14.471944	11.138301	6.946911	0.713123	0.449074	0.299706	0.195567	0.126572	0.080778	5.11621	403.07736	35.355934	17.997322	16.586208	15.15029	0.577239	0.326569	0.164266	0.090401	99.805557	0	0	0	4	0	42	45	24	24	4	4	1	1	44	-20	0.571429	-1.666667	0.166667	743.09808	1.780932	741.31714	66.482246	136.68518	148.30344	0	5.003803	5.846943	0	0	380.77646	18.41943	42.655674	6.779002	39.249611	0	90.568062	68.915016	194.52844	184.70509	38.471451	10.282554	15.87979	7.98017	24.663788	1,334	{'generated_text': 'The molecule is an organic cation obtained by protonation of the sulfonamide nitrogen of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem.'}
O(C)c1ccc(cc1)C1(N=C(N)CC1)c1cc(ccc1)-c1cncnc1	BACE_1336	null	5.102373	344.4097	2.4276	4	0	4	26	0	1	4	73.389999	54.751999	101.5174	48.362999	1	1	0	1	0	1	1	0	1	0	1	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	1	2	0	11	0	1	5	0	1	0	1	0	0	0	1	2	0	0	0	0	1	0	0	0	0	0	0	0	0	3.665	4.9929	0	38.340099	0	2.0575	11.2827	0	0.6858	0	9.6858	0	0	0	7.024	11.0457	0	0	0	0	7.6608	0	0	0	0	0	0	0	0	3.665	2.4964	0	3.4855	0	2.0575	2.2565	0	0.6858	0	9.6858	0	0	0	7.024	5.5228	0	0	0	0	7.6608	0	0	0	0	0	0	0	0	140	340	168	366	43	19.761471	2.039216	2.138397	0.224952	1,608	4.947692	24.614595	21	2.691254	0.220682	33.030289	99.925117	124.67525	55	7,090	11,467	21.568047	8	7,426	19,118	123.69231	83	1,058	104	17.046724	2.095555	1.720236	551	253	9.730769	1.423077	14.592306	8.558249	6.399874	4.879032	3.297677	2.10119	0.561243	0.295112	0.156094	0.085597	0.045801	0.025014	1,216.5	115.38417	3.299566	1,080	0.885336	5.5	3.555556	1.659722	1.113333	1.094167	0.6522	0.386338	0.196295	0.118125	0.074074	0.189655	0.086721	0.038598	0.026508	0.026687	0.018117	0.012073	0.00755	0.006949	0.00823	0.412857	5,948	61.012653	99.925117	79.041779	13	36	36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,242.7976	1,243.3696	1,242.9193	1,434.3152	1,480.5995	1.886056	1.885284	1.885901	1.675865	1.632369	13	7	0.857143	1.469079	17.984917	12.709476	11.228731	9.912563	7.963781	5.667001	17.984917	12.709476	11.228731	9.912563	7.963781	5.340538	0.691728	0.438258	0.273871	0.173905	0.110608	0.067602	3.724636	230.66624	19.322235	8.56633	7.164954	6.366179	0.577198	0.350726	0.195262	0.112524	54.75	0	0	1	3	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	407.19681	0	407.19681	34.16037	62.81855	78.581825	31.595757	18.911983	18.328981	0	0	162.79935	9.751966	22.559864	18.883535	0	0	42.899986	37.43819	84.487846	152.89917	38.276245	0	0	0	0	1,336	{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a cyclohexyl group at position 1 and a 4-(1,2,4-triazol-1-yl)butyl group at position 3. It is a member of pyrazoles, a member of triazoles and a member of cyclohexanols.'}
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](CCC)C(C(=O)NOCc2ccccc2)=C1C)C	BACE_1338	null	5.091515	625.79858	2.7697	5	4	15	44	3	4	4	150.03	103.085	167.93851	73.718002	1	1	0	1	1	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	1	0	0	4	6	0	10	4	6	2	0	0	0	0	1	2	0	0	0	1	0	1	4	1	0	0	0	0	0	1	0	0	17.151501	16.6049	0	37.846699	6.7326	11.2817	5.2813	0	0	0	0	5.376	11.4159	0	0	0	3.231	0	18.194	74.172798	8.6366	0	0	0	0	0	-2.9928	0	0	4.2879	2.7675	0	3.7847	1.6831	1.8803	2.6406	0	0	0	0	5.376	5.708	0	0	0	3.231	0	18.194	18.5432	8.6366	0	0	0	0	0	-2.9928	0	0	226	557.02368	264	481.76923	71	30.224344	1.82699	1.987578	0.181895	6,863	7.254757	38.303223	28	3.125268	0.188767	122,121.02	207.08893	251.61575	94.666664	28,928	44,191.922	57.588844	15	29,890	69,305.539	311.95456	206	4,662	266	68.20813	7.210699	5.71706	1,268	600	13.636364	2.392562	26.252777	15.924908	12.388411	8.705689	6.576939	3.761997	0.596654	0.338828	0.187703	0.103639	0.059252	0.031613	6,149	352.27844	5.210793	648	1.016483	9	4.944445	4.347222	3.163889	2.902778	1.271111	1.236076	0.979356	0.79	0.545759	0.191489	0.078483	0.061228	0.039549	0.035837	0.014444	0.015847	0.011388	0.009405	0.006908	0.457671	35,320	108.12389	207.08893	140.50714	24.277779	36	134	20	0	0	0	98	26	0	0	0	0	0	0	0	0	0	0	5,766.04	5,890.104	5,767.1836	8,080.7407	8,559.9707	1.811803	1.772322	1.811447	1.301224	1.230383	18	9	1	1.525954	32.104797	21.900595	20.689989	15.680937	13.889636	8.769273	31.854795	21.006258	19.340309	14.34313	12.989849	8.186408	0.723973	0.446942	0.293035	0.177076	0.117026	0.069376	4.955656	459.75845	37.320831	19.485865	14.662698	16.527924	0.580817	0.336378	0.188542	0.1035	104.13889	1	0	0	3	0	44	47	21	21	4	4	1	1	38	-17	0.477273	-1.619048	0.190476	800.33655	6.230293	794.10626	86.546082	112.63195	149.76215	9.759049	5.29251	0	0	0	436.34482	18.41943	54.438953	0	32.91787	8.935896	100.55506	33.947567	278.14175	194.34596	20.363148	10.035862	23.571255	0	24.663788	1,338	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.'}
O(CCC)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C	BACE_1341	null	5.075721	391.50601	4.0609	3	0	6	29	0	3	4	67.919998	61.417999	114.4641	51.452999	1	1	0	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	3	4	0	8	2	2	4	0	1	0	1	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	13.2514	10.4683	0	31.355301	3.9909	3.1958	10.4431	0	1.0769	0	9.7574	0	0	0	7.3251	0	3.1528	0	0	16.2696	8.686	0	0	0	0	0	0	0	0	4.4171	2.6171	0	3.9194	1.9955	1.5979	2.6108	0	1.0769	0	9.7574	0	0	0	7.3251	0	3.1528	0	0	16.2696	8.686	0	0	0	0	0	0	0	0	158	352	190	376	48	20.977865	1.901639	2.061378	0.218333	2,433	5.992611	27.571226	24	3.069212	0.244643	846.18793	112.31651	147.96216	61.5	10,495	15,843	28.447086	11	10,865	24,469	167.79311	121	1,357	141	24.71734	5.294796	1.664427	761	354	12.206897	1.938169	17.390203	10.361367	8.407152	6.108504	4.20871	2.903392	0.599662	0.323793	0.178876	0.098524	0.052609	0.031219	1,919.3334	164.1106	4.844911	648	0.971378	7	3.833333	2.798611	1.805	0.934167	0.655646	0.504358	0.286226	0.301566	0.189064	0.21875	0.087121	0.058304	0.042976	0.023354	0.018733	0.015284	0.009541	0.011599	0.00822	0.485662	11,082	66.867798	112.31651	86.230186	14.75	6	44	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	0	2,023.6666	2,024.5005	2,023.887	2,376.8804	2,457.0132	1.579781	1.579223	1.579636	1.382087	1.344474	16	8	1	1.31584	20.595648	13.908834	13.003717	10.872663	8.720343	6.127585	20.595648	13.908834	13.003717	10.43383	8.720343	6.048203	0.710195	0.434651	0.276675	0.176845	0.109004	0.066464	4.030454	258.51773	22.203125	10.543388	8.215278	8.072282	0.589286	0.350111	0.187778	0.108734	61.416668	1	0	0	3	0	29	32	21	21	4	4	1	1	38	-17	0.724138	-1.619048	0.190476	507.15936	0	507.15936	63.030769	63.388626	45.990231	9.751966	16.265728	5.065188	0	0	303.66684	9.751966	40.498199	0	0.447259	0	61.785709	39.824314	202.75858	114.66325	20.071724	9.378205	7.98017	0	0	1,341	{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at the 4 and 5 position of the pyrrolidin-2-one moiety are replaced by a methyl and a 3,4-dimethylbiphenyl-4-yl groups, respectively. It is a member of pyrrolidin-2-ones, a member of pyridines and a tertiary amino compound.'}
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1357	null	5	663.72919	2.7147	7	3	16	46	0	5	3	151.88	125.252	167.235	75.665001	1	1	0	1	1	1	1	0	0	0	0	0	1	0	0	0	1	0	1	1	1	0	0	0	1	0	1	0	0	5	3	0	11	4	2	7	0	0	0	0	0	2	0	0	0	1	0	1	4	3	0	0	0	2	0	1	0	0	19.149799	5.8383	0	34.5345	3.6864	1.5829	8.1887	0	0	0	0	0	10.9592	0	0	0	2.8543	0	17.4279	68.633499	26.2428	0	0	0	33.8606	0	-2.9973	0	0	3.83	1.9461	0	3.1395	0.9216	0.7914	1.1698	0	0	0	0	0	5.4796	0	0	0	2.8543	0	17.4279	17.1584	8.7476	0	0	0	16.9303	0	-2.9973	0	0	230	728.02368	262	564.76923	71	29.936663	1.741325	1.917068	0.182767	8,161	7.885024	39.896973	26	3.207359	0.195428	4,537,535.5	213.50259	269.14026	103.16666	33,310	59,348.152	61.818527	16	33,390	105,311.46	354.82608	241	5,236	260	93.17321	6.658823	5.520731	1,340	655	14.23913	2.12949	26.496775	14.934077	11.454184	7.628594	4.680754	2.640473	0.576017	0.311127	0.170958	0.095357	0.048758	0.026405	7,396.5	273.42502	5.727105	216	0.93338	12.5	5.555556	3.4375	2.977778	2.131944	1.306939	1.1875	0.941043	0.793125	0.652586	0.260417	0.082919	0.048415	0.041941	0.02881	0.016756	0.014482	0.011338	0.009222	0.007862	0.514299	44,993	109.93156	213.50259	148.30817	28.027779	16	153	13	64	0	0	221	55	166	0	0	26	0	0	4	0	0	0	6,594.2813	6,726.4556	6,592.6074	9,354.0391	9,881.1094	2.148509	2.109366	2.148778	1.536175	1.456408	18	9	1	1.743219	34.267933	22.603304	21.750917	16.178619	12.314906	8.084176	34.017933	21.708965	20.340233	15.377755	11.893312	7.792656	0.73952	0.45227	0.303586	0.192222	0.123889	0.077927	5.059885	465.07654	40.808704	19.688622	16.770733	17.466677	0.584032	0.328343	0.163486	0.086643	124.80556	0	0	0	3	0	46	48	18	18	3	3	1	1	33	-15	0.391304	-1.666667	0.166667	801.466	0	801.466	90.800438	111.24863	133.32355	9.751966	7.361351	21.1099	0	35.550434	392.31976	46.398933	35.876671	49.108437	33.175568	0	42.899986	38.691971	198.14565	301.93533	31.662231	0	23.571255	0	0	1,357	{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(2,2-dimethylpropanoyl)-N-(2,2-difluoroethoxy)benzamide with the amino group of methyl 3-amino-2,2-dimethylpropanoate. It is a sulfonamide, an organofluorine compound, a secondary alcohol, a tertiary carboxamide, a member of benzamides and a sulfonamide antibiotic.'}
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1358	null	5	757.81561	4.5037	7	3	18	53	0	5	4	151.88	144.086	192.064	88.498001	1	1	0	1	1	1	1	0	0	0	0	0	1	0	0	0	1	0	1	1	1	0	0	0	1	0	1	0	0	4	4	0	15	4	2	9	0	0	0	0	0	2	0	0	0	1	0	1	4	3	0	0	0	3	0	1	0	0	15.3026	7.576	0	46.844002	3.4779	1.5667	10.9662	0	0	0	0	0	11.0366	0	0	0	2.8609	0	17.8319	69.415398	27.291901	0	0	0	50.844501	0	-3.0281	0	0	3.8257	1.894	0	3.1229	0.8695	0.7834	1.2185	0	0	0	0	0	5.5183	0	0	0	2.8609	0	17.8319	17.353901	9.0973	0	0	0	16.9482	0	-3.0281	0	0	268	848.02368	305	672.76923	81	35.599625	1.791549	1.957545	0.167601	12,420	9.013063	44.952156	31	3.465839	0.194626	9,469,926	257.55847	324.74625	118.66666	51,691	92,181.234	83.347099	18	53,100	167,965.53	468.67926	313	8,251	403	107.57772	6.859283	5.570537	1,927	923	17.415094	2.347455	29.891247	17.178408	13.140436	8.761765	5.383715	3.027266	0.563986	0.306757	0.168467	0.094213	0.048502	0.026324	11,273	539.12347	6.570564	1,296	0.920272	14	6.222222	3.5625	3.16	2.333333	1.44898	1.277778	1.105316	0.884375	0.693807	0.25	0.079772	0.043981	0.040513	0.028455	0.016466	0.013593	0.011514	0.008844	0.00708	0.493138	78,138	128.39735	257.55847	169.43599	31.777779	16	153	13	111	0	0	221	55	275	0	0	44	0	0	38	0	0	0	10,171.958	10,328.12	10,168.769	14,331.5	15,162.886	1.736659	1.712455	1.736942	1.246287	1.179677	23	12	0.916667	1.430687	38.958168	26.01479	25.019043	18.841869	14.219649	9.415401	38.708168	25.120451	23.608358	18.041004	13.798055	9.123879	0.730343	0.448579	0.302671	0.193989	0.124307	0.079338	5.682385	563.7926	46.018581	22.467024	20.035805	19.507559	0.58677	0.327238	0.160155	0.087234	143.63889	0	0	0	4	0	53	56	24	24	4	4	1	1	44	-20	0.45283	-1.666667	0.166667	887.83746	0	887.83746	84.659035	145.56862	133.32355	9.751966	10.007607	26.790073	0	53.325649	424.41095	46.398933	35.876671	66.883652	33.175568	0	60.059982	58.498222	185.45201	340.57874	37.342407	0	23.571255	0	0	1,358	{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(2,2-dimethylpropanoyl)-N-(2,2-difluoroethoxy)benzamide with the amino group of methylamine. A broad-spectrum nematicide, it is used to control a range of diseases including Septoria tritici, Puccinia spp. and Pyrenophora teresis. It has a role as an anthelminthic drug and a nematicide. It is a sulfonamide, a member of (trifluoroethoxy)benzenes, an aromatic ether, a tertiary alcohol, a secondary carboxamide and a sulfonamide antibiotic.'}
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C	BACE_1365	null	5	690.84723	2.0167	8	4	13	48	0	5	3	180.98	120.251	181.3575	78.265999	1	1	0	1	1	1	1	0	0	0	0	0	1	0	0	0	1	0	1	1	1	0	0	0	0	0	1	0	0	7	6	0	7	6	3	5	0	0	0	0	0	3	0	0	0	1	0	1	5	3	0	0	0	0	0	1	0	0	31.2285	13.9168	0	25.8825	8.8289	3.8376	9.9931	0	0	0	0	0	17.868099	0	0	0	2.9882	0	18.701099	89.952103	28.1478	0	0	0	0	0	-2.9376	0	0	4.4612	2.3195	0	3.6975	1.4715	1.2792	1.9986	0	0	0	0	0	5.956	0	0	0	2.9882	0	18.701099	17.9904	9.3826	0	0	0	0	0	-2.9376	0	0	240	662.02368	274	526.76923	78	31.035275	1.72973	1.908979	0.179503	8,509	7.54344	40.662895	27	3.287115	0.179211	13,492,437	235.53644	280.85211	105.66666	34,369	55,655	59.923611	17	34,046	88,611.617	354.54166	258	4,634	270	87.791092	6.796138	5.505064	1,441	709	14.770833	2.113715	29.115715	16.715014	13.585908	8.501082	5.290899	3.371854	0.606577	0.3343	0.194084	0.101203	0.052385	0.028819	6,709.5366	237.90363	4.360975	492	1.002901	12.5	6.222222	3.3125	3.155556	2.604167	1.712653	1.328125	1.190232	0.87564	0.652384	0.25	0.088889	0.042468	0.037566	0.027127	0.016628	0.012074	0.012023	0.009839	0.007956	0.496612	45,119	119.29494	235.53644	152.82932	28.277779	45	256	25	0	0	0	307	63	0	0	0	0	0	0	0	0	0	0	7,125.4805	7,261.4297	7,126.9663	9,850.8477	10,323.412	2.259321	2.221676	2.25886	1.655476	1.579532	20	10	1	1.894163	35.845284	23.492819	22.787598	16.740084	12.383869	9.349898	35.595284	22.598482	21.376913	15.939219	11.962275	9.058378	0.741568	0.45197	0.305384	0.189753	0.118438	0.077422	4.965438	513.75525	42.908783	20.664328	15.965333	18.472525	0.585665	0.322899	0.157061	0.090333	119.80556	0	0	0	2	1	48	50	21	23	3	1	0.333333	3	45	-22	0.4375	-2.095238	0.047619	906.13293	0	906.13293	129.84692	79.63652	179.28215	0	10.007607	4.684363	0	0	502.67532	46.651207	60.594009	13.558003	33.175568	0	66.962891	41.24786	313.11621	266.2301	33.045631	0	31.551424	0	0	1,365	{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)-3-hydroxy-4-methyl-7-oxo-1,3-dihydro-2H-1,4-benzothiazepin-2-one with the amino group of ethylamine. It is a selective inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), EC 3.4.22.1 (elongation factor 2 kinase) inhibitor. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a sulfonamide, a member of benzothiazoles, an aromatic ether, a tertiary amino compound, a primary alcohol and a monocarboxylic acid amide.'}
O(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1374	null	4.9914	361.43689	4.1919	3	1	5	27	0	2	4	70.139999	58.834999	107.3361	49.833	1	1	0	1	1	1	1	0	0	0	1	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	2	2	0	9	2	1	6	0	0	0	1	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	7.9463	4.853	0	33.016399	3.3047	0.9027	13.0695	0	0	0	9.114801	0	0	0	0	6.2353	0	2.7551	0	14.8235	8.1617	0	0	0	0	0	0	0	0	3.9731	2.4265	0	3.6685	1.6524	0.9027	2.1782	0	0	0	9.114801	0	0	0	0	6.2353	0	2.7551	0	14.8235	8.1617	0	0	0	0	0	0	0	0	146	352	175	376	43	19.997036	1.951807	2.097258	0.223623	2,126	6.05698	26.290466	22	3.115456	0.269076	288.12149	99.439003	136.05066	57.5	9,294	14,720	27.572016	10	9,743	24,092	157.48148	117	1,093	117	22.040512	4.944355	1.770669	721	332	12.296296	2.0631	15.553341	9.231611	6.968001	5.144213	3.525063	2.237753	0.57605	0.30772	0.162047	0.090249	0.048959	0.027627	1,586	145.14276	4.761337	648	0.923161	5.5	3.444444	2.013889	1.498889	0.868056	0.519229	0.408022	0.273376	0.141566	0.148048	0.183333	0.086111	0.046835	0.041636	0.027127	0.018544	0.015693	0.011886	0.007451	0.008709	0.438615	9,983	60.569695	99.439003	81.181824	13.75	6	47	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	1,645.631	1,646.3842	1,645.8107	1,931.4316	1,998.126	1.5724	1.571786	1.572258	1.379847	1.341903	16	8	1	1.22427	18.965891	13.062881	11.864826	10.180769	8.07262	5.489928	18.965891	13.062881	11.864826	9.741937	8.07262	5.399206	0.70244	0.435429	0.275926	0.180406	0.11212	0.068344	3.983473	228.91386	20.280001	10.15625	8.099513	7.628472	0.58545	0.351396	0.187061	0.104586	58.833332	1	0	0	3	0	27	30	21	21	4	4	1	1	38	-17	0.777778	-1.619048	0.190476	438.73514	0	438.73514	30.526018	96.977127	47.451828	9.751966	6.257994	5.065188	4.988153	0	237.71687	9.751966	30.490465	9.441768	0	0	51.479984	36.781952	128.78011	135.6649	20.071724	9.368159	0	6.904104	0	1,374	{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organonitrogen heterocyclic compound, a member of acetamides, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.'}
S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C	BACE_1397	null	4.793174	595.77258	2.3889	4	4	12	42	4	5	4	140.8	98.417999	161.5356	71.246002	1	1	0	1	1	1	1	0	0	0	0	1	1	0	0	0	1	0	1	1	0	0	0	0	0	0	1	0	0	5	3	0	10	5	6	2	0	0	0	0	1	2	0	0	0	1	0	1	4	0	0	0	0	0	0	1	0	0	21.3964	9.0035	0	38.500702	7.97	11.3489	5.5061	0	0	0	0	5.3492	12.2123	0	0	0	3.2199	0	18.0229	73.656601	0	0	0	0	0	0	-2.9659	0	0	4.2793	3.0012	0	3.8501	1.594	1.8915	2.753	0	0	0	0	5.3492	6.1061	0	0	0	3.2199	0	18.0229	18.4142	0	0	0	0	0	0	-2.9659	0	0	220	519.02368	259	455.76923	70	28.550369	1.793594	1.973425	0.187152	6,034	7.00813	36.851631	29	3.098158	0.191158	292,084.53	194.88652	236.81372	89.666664	25,519	38,486	51.206348	16	26,400	59,733.078	287.33334	193	3,962	222	64.326805	7.011764	5.668101	1,164	550	13.095238	2.104308	25.300558	15.195251	12.16921	8.698088	6.484006	3.40911	0.602394	0.337672	0.187219	0.104796	0.060037	0.030713	5,364.6665	321.48541	5.192923	648	1.013017	9.5	5.388889	4.597222	2.923889	2.763889	1.151111	1.307256	1.057713	0.74125	0.496376	0.211111	0.086918	0.065675	0.037973	0.037861	0.014038	0.017908	0.013058	0.009753	0.007637	0.494294	30,106	103.4106	194.88652	132.69734	22.777779	36	110	20	0	0	0	64	20	0	0	0	0	0	0	0	0	0	0	5,112.4775	5,229.9336	5,113.2412	6,581.3633	6,829.3354	1.782027	1.741018	1.781755	1.381164	1.329144	17	9	0.888889	1.512712	30.85372	20.773273	20.272713	15.485952	13.78413	7.989685	30.60372	19.878937	18.923033	14.148146	12.884344	7.390549	0.72866	0.441754	0.291124	0.176852	0.119299	0.067187	4.788236	434.63342	35.355934	17.426016	13.035537	14.669359	0.593821	0.346307	0.187333	0.095315	99.472221	1	0	0	3	0	42	45	21	21	4	4	1	1	38	-17	0.5	-1.619048	0.190476	759.65625	6.230293	753.42596	79.563919	112.63195	137.97887	9.759049	5.29251	0	0	0	414.42993	18.41943	42.655674	6.779002	32.91787	0	96.105698	39.803932	267.5043	176.83629	30.39901	0	23.571255	0	24.663788	1,397	{'generated_text': 'The molecule is a peptide cation obtained by protonation of the tertiary amino group of neocasomorphin. It is a conjugate acid of a neocasomorphin.'}
Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N	BACE_1432	null	4.575119	344.81039	5.149	2	0	2	24	0	2	4	47.610001	55.195999	91.816498	42.720001	0	1	0	1	1	1	1	0	1	0	1	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	1	0	0	4	0	7	1	1	5	0	1	0	1	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	1	0	0	11.5271	0	22.706301	1.3847	1.3999	7.9602	0	0.8153	0	9.1804	0	0	0	6.7466	0	0	0	0	0	8.2077	0	0	0	16.189899	0	0	7.281	0	0	2.8818	0	3.2438	1.3847	1.3999	1.592	0	0.8153	0	9.1804	0	0	0	6.7466	0	0	0	0	0	8.2077	0	0	0	16.189899	0	0	7.281	0	134	319.60495	162	333.11111	41	18.087494	1.986207	2.124732	0.235131	1,264	4.57971	22.788546	22	2.439798	0.221193	60.506199	90.314682	111.36668	51.833332	5,644	8,899.2227	16.277779	9	5,922	14,410.889	105.33334	75	728	64	26.902683	5.690865	2.011042	428	195	8.125	1.21875	13.13597	8.157575	6.465499	4.937937	3.754966	2.204129	0.547332	0.302132	0.161637	0.089781	0.050743	0.02624	930.45978	95.190727	3.292121	1,044	0.906397	6.5	3.111111	2.291667	1.391667	0.889167	0.428571	0.343785	0.234064	0.179383	0.037037	0.240741	0.077778	0.055894	0.035684	0.026152	0.015306	0.014324	0.011146	0.011211	0.006173	0.488236	4,359	56.571789	90.314682	74.919426	12.166667	2	4	0	18	18	0	0	0	9	9	0	0	0	0	0	4	0	0	999.22479	1,010.0387	998.16925	1,151.7952	1,188.5186	1.863527	1.849146	1.864906	1.658439	1.617513	10	5	1	1.478816	17.233841	11.853992	11.430254	9.31842	8.470909	5.923447	16.733841	11.565317	11.022006	9.082717	8.11835	5.475255	0.697243	0.428345	0.27555	0.16514	0.109707	0.069307	3.506474	210.81445	17.793121	7.191902	6.263212	5.331933	0.591964	0.351011	0.208839	0.118155	55.194443	0	0	1	3	0	24	27	21	22	4	3	0.75	1.333333	41	-19	0.875	-1.809524	0.142857	368.23495	0	368.23495	31.631405	54.52359	20.071724	9.751966	16.265728	7.597144	0	17.775217	210.61818	9.751966	12.853045	27.482035	0	0	61.545792	49.777622	89.576508	87.273453	20.215508	0	9.75903	0	0	1,432	{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted at positions 2, 3, and 5 by ethyl, p-chlorophenyl, and trifluoromethyl groups, respectively. A fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of pyrrolidines, a member of monochlorobenzenes, an olefinic compound, an aromatic ether, a tertiary amino compound and a substituted aniline.'}
Fc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N	BACE_1436	null	4.563838	356.35101	1.4055	5	1	3	26	0	2	4	98.830002	65.584999	89.799202	41.570999	0	1	0	1	1	1	1	0	1	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	3	0	7	1	2	4	0	1	0	1	0	1	0	1	1	0	0	0	1	2	0	0	0	1	0	0	0	0	0	6.3163	0	20.5033	0.951	1.603	5.0983	0	0.5313	0	8.9548	0	4.4859	0	6.4686	4.9844	0	0	0	14.7051	15.9678	0	0	0	15.0554	0	0	0	0	0	2.1054	0	2.929	0.951	0.8015	1.2746	0	0.5313	0	8.9548	0	4.4859	0	6.4686	4.9844	0	0	0	14.7051	7.9839	0	0	0	15.0554	0	0	0	0	142	428	170	410	43	19.473787	1.987261	2.114867	0.226608	1,707	5.252308	24.904375	22	2.749322	0.237731	68.782265	98.453049	126.33438	58.5	7,562	13,801	21.076923	9	7,980	26,137	131.30769	96	918	104	37.393505	5.302759	2.162139	589	268	10.307693	1.538462	13.81461	8.199181	6.20229	4.58248	3.205995	1.797272	0.531331	0.28273	0.147674	0.080394	0.043918	0.021654	1,328.546	126.01166	4.3608	1,044	0.848191	6.5	3.555556	2.229167	1.400556	0.854444	0.420454	0.401042	0.27766	0.133758	0.114074	0.224138	0.084656	0.051841	0.035912	0.024413	0.014015	0.016042	0.011569	0.00608	0.00671	0.468665	6,823	60.451641	98.453049	80.183723	14.75	35	66	0	33	0	0	20	0	31	0	0	0	0	0	0	0	0	0	1,354.4464	1,356.2819	1,353.8259	1,770.6802	1,883.9753	1.711987	1.70989	1.712422	1.33275	1.258105	13	7	0.857143	1.36387	18.148054	12.565317	11.683359	9.839487	8.146697	5.846259	18.148054	12.565317	11.683359	9.839487	8.146697	5.590517	0.698002	0.433287	0.278175	0.172623	0.111599	0.071673	3.758288	227.16586	19.265984	8.126933	7.131137	6.022052	0.588553	0.349273	0.195072	0.112766	65.583336	0	0	1	3	0	26	29	21	23	4	2	0.5	2	44	-21	0.807692	-2	0.095238	387.26852	0	387.26852	38.479172	45.943596	85.945549	20.673861	12.353073	10.364537	4.699446	17.775217	151.03406	19.756201	30.791382	43.445107	0	0	17.159994	36.966244	37.885883	147.88147	35.931728	0	9.75903	7.691464	0	1,436	{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a piperidin-4-yl group, methyl and methoxy substituents at positions 1, 4 and 5 respectively. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of pyrazolidines, a member of piperidines, an aromatic ether and a tertiary amino compound.'}
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@@]1(N=C(N)CN(C)C1=O)C	BACE_1445	null	4.522879	371.8208	1.1063	4	1	3	26	1	1	3	100.68	65.029999	97.284302	44.569	1	1	0	1	0	1	1	0	1	0	1	0	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	0	2	1	0	7	0	3	4	0	1	0	1	0	1	0	1	1	1	0	0	2	0	0	0	0	0	0	0	1	0	7.8549	1.7922	0	21.086901	0	3.2583	5.8147	0	-0.0461	0	9.4408	0	4.4772	0	6.4552	5.1919	3.3026	0	0	30.797899	0	0	0	0	0	0	0	6.871	0	3.9275	1.7922	0	3.0124	0	1.0861	1.4537	0	-0.0461	0	9.4408	0	4.4772	0	6.4552	5.1919	3.3026	0	0	15.399	0	0	0	0	0	0	0	6.871	0	138	369.60495	163	376.11111	44	17.799812	1.803468	1.982995	0.237024	1,725	5.307693	24.933891	20	2.763342	0.240246	881.90247	97.272072	126.60983	56.833332	7,339	12,249.444	21.23077	10	7,442	20,342.555	132.69231	97	928	104	34.241909	5.633395	2.378628	567	269	10.346154	1.576923	14.362011	7.926252	6.233155	4.1721	2.849875	1.385415	0.552385	0.28308	0.152028	0.078719	0.04318	0.021314	1,383.5	89.055016	4.439177	216	0.849241	7.5	4.222222	2.5625	1.897778	0.888889	0.510204	0.428819	0.295792	0.204375	0.164983	0.267857	0.102981	0.058239	0.048661	0.026144	0.017007	0.016493	0.012861	0.00929	0.009705	0.559532	6,959	59.252388	97.272072	80.270836	14.166667	56	54	0	0	45	0	8	0	0	18	0	0	0	0	0	0	0	0	1,341.5735	1,354.0291	1,341.459	1,720.3712	1,814.5797	2.020581	2.007291	2.020593	1.591839	1.510308	13	7	0.857143	1.580758	19.396976	12.580225	12.187517	10.030684	7.891109	4.987804	18.896976	12.29155	11.779268	9.742009	7.724442	4.773728	0.726807	0.438984	0.287299	0.183811	0.117037	0.073442	3.632674	218.81161	21.171637	8.858955	7.098392	7.213792	0.599023	0.352264	0.179301	0.095639	65.027779	0	0	0	3	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	417.45285	0	417.45285	48.879097	45.658558	109.19991	10.921895	12.353073	6.601333	4.699446	0	179.13956	0	58.436535	16.668028	0	0	44.06707	59.589703	81.350906	112.68338	34.807034	-5.821429	7.98017	7.691464	0	1,445	{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a 2-(dimethylamino)ethyl group at position 3,5 and 6, and by a pyridin-4-yl group at position 5. It is a metabolite of selexipag, an used in the treatment of pulmonary arterial hypertension. It has a role as a drug metabolite, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a member of pyrazines, a member of pyridines, a monocarboxylic acid amide, an aromatic amide and a dicarboxylic acid diamide.'}
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@@]1(N=C(N)C(=O)N(C1)C)C	BACE_1446	null	4.522879	371.8208	1.3197	4	1	3	26	1	1	3	100.68	65.029999	97.434502	44.569	1	1	0	1	0	1	1	0	1	0	1	0	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	0	2	1	0	7	0	3	4	0	1	0	1	0	1	0	1	1	1	0	0	2	0	0	0	0	0	0	0	1	0	8.1793	2.0499	0	21.709801	0	2.3443	6.2888	0	0.5719	0	9.047	0	4.5558	0	6.4552	5.2231	3.3026	0	0	29.5721	0	0	0	0	0	0	0	6.8877	0	4.0896	2.0499	0	3.1014	0	0.7814	1.5722	0	0.5719	0	9.047	0	4.5558	0	6.4552	5.2231	3.3026	0	0	14.7861	0	0	0	0	0	0	0	6.8877	0	138	369.60495	162	376.11111	43	17.799812	1.803468	1.982995	0.237024	1,757	5.406154	25.029171	20	2.888155	0.245432	976.64935	96.593079	127.07724	56.833332	7,474	12,615	21.869822	10	7,586	21,219	135.15384	99	940	104	32.524944	5.322757	2.011181	592	281	10.807693	1.606509	14.362011	7.926252	6.328699	4.180447	2.871256	1.448793	0.552385	0.28308	0.154359	0.080393	0.044863	0.022289	1,394.1666	89.741623	4.487582	216	0.849241	7.5	4.222222	2.3125	1.897778	0.916667	0.550204	0.475694	0.282943	0.195625	0.189777	0.267857	0.102981	0.053779	0.051291	0.027778	0.01834	0.017618	0.012302	0.009315	0.011163	0.561262	7,241	58.881031	96.593079	80.210617	14.166667	56	56	0	0	45	0	10	0	0	20	0	0	0	0	0	0	0	0	1,357.4307	1,370.0068	1,357.3341	1,763.2909	1,864.9796	1.994236	1.98106	1.994227	1.554038	1.470875	14	7	1	1.551518	19.396976	12.570188	12.246704	9.999166	7.698221	4.996029	18.896976	12.281513	11.838456	9.710491	7.531555	4.781953	0.726807	0.438625	0.288743	0.18674	0.117681	0.073569	3.658073	217.09184	21.171637	8.858955	7.428845	7.213792	0.600504	0.349945	0.171729	0.094553	65.027779	0	0	0	3	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	417.44553	0	417.44553	49.164135	45.943596	108.6225	10.921895	12.353073	6.601333	4.699446	0	179.13956	0	58.436535	16.668028	0	0	44.06707	59.589703	109.72717	71.715675	34.807034	7.05139	0	15.382927	0	1,446	{'generated_text': 'The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a [(4-methylpiperazin-1-yl)carbonyl]nitrilo group at position 2 and by a p-chlorophenyl group at position 5. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of pyrazines, a member of piperazines, a N-acylpiperazine, a pyrrolidinecarboxamide, an aromatic amine and a member of monochlorobenzenes.'}
O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1C)CC(OC(C)C)=O)C(C)(C)C	BACE_1451	null	4.496209	542.68689	2.3622	6	3	15	39	3	3	3	121.78	90.417	144.49809	61.833	1	1	1	1	1	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	6	4	2	5	5	5	1	0	1	0	0	1	1	0	0	0	1	0	1	3	2	0	0	0	0	0	0	0	0	27.145901	10.7564	7.6245	19.6835	8.1161	7.8514	2.8987	0	0.9555	0	0	5.3591	6.2876	0	0	0	3.6813	0	17.885	53.956402	17.6201	0	0	0	0	0	0	0	0	4.5243	2.6891	3.8123	3.9367	1.6232	1.5703	2.8987	0	0.9555	0	0	5.3591	6.2876	0	0	0	3.6813	0	17.885	17.9855	8.8101	0	0	0	0	0	0	0	0	198	501	224	474	56	25.659996	1.752809	1.930827	0.197411	5,125	6.916329	34.864639	24	2.92924	0.201986	462,568.63	169.57274	216.42865	85.5	21,084	32,598	47.652859	14	21,162	50,024	262.82053	176	3,386	177	55.581581	6.70367	2.226361	967	470	12.051282	1.747535	23.976755	13.802397	11.749269	6.650308	4.641255	2.800854	0.614789	0.336644	0.202574	0.100762	0.055253	0.031121	4,656.6665	202.27861	4.837937	108	1.009931	11	4.055556	3.284722	2.270556	1.875	1.315193	1.026006	0.909565	0.460633	0.46403	0.268293	0.073737	0.058656	0.036622	0.028846	0.018788	0.014657	0.013376	0.007087	0.008755	0.520062	24,964	91.052399	169.57274	115.27278	22.25	16	107	0	0	0	0	101	0	0	0	0	0	0	0	0	0	0	0	4,439.1787	4,444.0215	4,440.2266	6,090.8047	6,487.8174	1.986436	1.984236	1.985979	1.464534	1.377035	15	8	0.875	1.725165	28.741911	18.31839	17.947561	12.216713	10.334317	6.69296	28.741911	18.31839	17.947561	11.641798	10.334317	6.609627	0.736972	0.44679	0.309441	0.18479	0.123028	0.074265	4.62817	372.05179	33.501488	17.197355	15.704082	14.772743	0.589072	0.307793	0.163655	0.087667	91.916664	1	0	0	2	0	39	41	15	15	3	3	1	1	27	-12	0.384615	-1.6	0.2	759.44916	6.230293	753.21887	114.67123	54.663036	120.82773	29.710239	2.646255	0	0	0	436.93066	37.923359	61.041267	0	0	0	53.205711	69.254601	295.07498	168.49423	17.478146	0	15.87979	16.433283	24.663788	1,451	{'generated_text': 'The molecule is an organic cation that is the conjugate acid of lupanine, arising from protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lupanine.'}
O(C)c1cc(ccc1)C([NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1)(C)C	BACE_1457	null	4.455932	583.7403	3.1849	4	3	12	43	0	2	5	100.41	93.918999	165.17731	77.391998	1	1	0	1	1	1	1	1	1	0	0	1	1	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	4	6	0	13	2	2	5	2	1	0	0	1	1	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	19.0462	15.51	0	51.629902	2.7266	2.8394	12.8108	4.8828	1.6322	0	0	5.4487	6.2922	0	0	0	3.6731	4.0798	18.5121	35.597	8.4136	0	0	0	0	0	0	0	0	4.7616	2.585	0	3.9715	1.3633	1.4197	2.5622	2.4414	1.6322	0	0	5.4487	6.2922	0	0	0	3.6731	4.0798	18.5121	17.7985	8.4136	0	0	0	0	0	0	0	0	228	531	270	548	70	30.917492	1.904059	2.052403	0.179845	6,707	7.427464	37.72522	31	3.089139	0.198329	8,073.7173	199.30186	246.14995	92	28,882	43,861	49.81287	15	30,459	69,715	311.95349	212	4,298	243	42.560219	6.897728	2.155645	1,262	584	13.581395	2.009735	25.546631	15.148696	11.909351	8.596814	5.468244	3.795165	0.594108	0.322313	0.177752	0.096593	0.051587	0.028535	5,851.5313	452.08231	5.94805	5,220	0.966938	9.5	5.777778	3.006944	2.715555	2.100556	1.234331	0.824688	0.797682	0.598441	0.394152	0.202128	0.086235	0.042956	0.039356	0.028007	0.016458	0.012495	0.011731	0.008429	0.005712	0.447795	35,427	106.23769	199.30186	128.96504	22.5	36	108	0	0	0	0	57	0	0	0	0	0	0	0	0	0	0	0	5,590.2856	5,596.4531	5,591.3076	7,153.8843	7,567.1255	1.497028	1.495368	1.496759	1.176966	1.113756	17	9	0.888889	1.252319	30.561903	20.69504	18.895916	16.082338	11.963845	9.454861	30.561903	20.69504	18.895916	16.082338	11.963845	8.766028	0.710742	0.44032	0.282029	0.1807	0.112866	0.071269	4.98722	451.18329	34.337708	15.727779	13.714286	12.55944	0.585299	0.349831	0.18229	0.1061	93.916664	0	0	2	3	0	43	47	26	28	5	3	0.6	1.666667	53	-25	0.604651	-1.923077	0.115385	763.69305	1.780932	761.91211	86.366043	114.06207	105.19844	20.673861	9.30547	9.749552	4.298225	0	414.03937	27.87048	35.876671	7.226261	0	0	60.059982	85.077103	272.10095	215.0161	11.941755	0	23.859961	0	24.663788	1,457	{'generated_text': 'The molecule is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine.'}
O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(OC)ccc1	BACE_1462	null	4.420217	322.40091	4.2627	3	0	3	24	0	2	4	56.84	48.917999	93.258499	43.313	1	1	0	1	1	1	1	0	1	0	1	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	4	0	8	1	1	4	0	1	0	1	0	0	0	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	3.7049	11.9696	0	30.052601	1.5122	1.5139	9.6881	0	0.9713	0	9.333201	0	0	0	6.932	0	0	0	0	0	16.1215	0	0	0	0	0	0	0	0	3.7049	2.9924	0	3.7566	1.5122	1.5139	2.422	0	0.9713	0	9.333201	0	0	0	6.932	0	0	0	0	0	8.0608	0	0	0	0	0	0	0	0	132	300	160	326	41	18.375175	2.042553	2.150354	0.233284	1,283	4.648551	22.876917	21	2.506867	0.225265	26.457514	89.710388	111.69249	51	5,726	8,739	16.909721	8	6,014	13,730	106.91666	76	742	82	17.090025	2.312849	1.572212	462	210	8.75	1.291667	13.86564	8.481298	6.539331	5.14512	3.837099	2.278767	0.577735	0.314122	0.167675	0.093548	0.053293	0.027455	950.12646	97.202728	3.357791	1,044	0.942367	5.5	3.111111	1.979167	1.160556	0.896111	0.406531	0.269133	0.186957	0.115941	0.069485	0.203704	0.079772	0.048272	0.030541	0.026356	0.014519	0.011214	0.009348	0.007729	0.008686	0.431455	4,507	56.155121	89.710388	72.858276	12	2	22	0	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	1,024.6904	1,025.0918	1,024.8013	1,202.9872	1,242.9738	1.825611	1.824975	1.825444	1.599609	1.5574	11	6	0.833333	1.459403	16.570704	11.709476	10.545435	9.268463	7.855749	5.720985	16.570704	11.709476	10.545435	9.268463	7.855749	5.465242	0.690446	0.433684	0.270396	0.168518	0.109108	0.070067	3.547055	208.98442	17.415638	7.318869	6.046401	5.310949	0.580853	0.357688	0.207183	0.118733	48.916668	0	0	1	3	0	24	27	21	22	4	3	0.75	1.333333	41	-19	0.875	-1.809524	0.142857	395.68079	0	395.68079	44.325043	63.103588	20.071724	19.503931	16.265728	5.065188	0	0	227.34558	19.503931	12.853045	9.706819	0	0	51.79871	41.197624	100.35317	135.97311	14.535334	0	9.75903	0	0	1,462	{'generated_text': 'The molecule is a member of the class of cyclohexanols that is 1,2,3,4,4a,7,8,8a-octahydrocyclohexanol carrying additional amino, methoxy and vinyl substituents at positions 2, 3 and 5 respectively. It is a member of cyclohexanols, a primary amino compound, a tertiary amino compound and an olefinic compound.'}
O1C2COCCC2(N=C1N)c1cc(NC(=O)c2nc(oc2)C)ccc1	BACE_1463	null	4.417937	342.34921	0.3264	6	1	3	25	0	2	4	111.97	59.084999	86.429398	39.205002	1	1	0	1	1	1	1	0	1	0	1	0	1	0	1	1	0	0	0	1	1	1	0	0	0	0	0	0	0	1	3	0	5	1	2	4	0	1	0	1	0	1	0	1	1	0	0	0	1	2	1	0	0	0	0	0	0	0	3.5009	6.4181	0	16.313	0.9886	1.7302	6.4799	0	0.5754	0	8.979	0	4.5564	0	6.5018	5.3342	0	0	0	14.7092	16.021	6.631	0	0	0	0	0	0	0	3.5009	2.1394	0	3.2626	0.9886	0.8651	1.62	0	0.5754	0	8.979	0	4.5564	0	6.5018	5.3342	0	0	0	14.7092	8.0105	6.631	0	0	0	0	0	0	0	138	398	166	400	40	18.780642	1.986755	2.119596	0.230752	1,506	5.02	23.977449	22	2.668493	0.235443	64.443771	93.594734	119.33419	56	6,706	11,733	19.3792	9	7,080	21,261	120.48	87	837	90	31.279642	5.267242	1.999338	526	239	9.56	1.4528	13.690192	8.004748	6.092397	4.474103	3.058168	1.832886	0.547608	0.285884	0.148595	0.079895	0.044321	0.021313	1,184.7195	116.61911	4.146984	870	0.857652	6.5	3.333333	2.326389	1.428333	0.646111	0.491565	0.355052	0.238851	0.15439	0.097749	0.232143	0.081301	0.05816	0.037588	0.019003	0.017556	0.014794	0.010857	0.00772	0.006517	0.47912	5,742	58.065613	93.594734	77.180069	14	35	92	0	0	0	0	45	0	0	0	0	0	0	0	0	0	0	0	1,201.9048	1,203.2202	1,202.1499	1,582.4088	1,678.592	1.732656	1.730822	1.732323	1.337796	1.264783	12	6	1	1.386569	17.440947	12.065317	11.341711	9.514348	7.588341	6.086713	17.440947	12.065317	11.341711	9.514348	7.588341	5.444888	0.697638	0.430904	0.276627	0.169899	0.109976	0.071643	3.665706	217.04254	18.367348	7.552647	7.26	5.548884	0.590762	0.35224	0.201767	0.116846	59.083332	0	0	2	2	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	384.88089	0	384.88089	48.499859	28.7836	93.65934	29.819139	12.353073	4.684363	4.699446	0	162.38208	28.51774	30.791382	25.669889	0	0	17.159994	19.80625	80.778893	104.67311	47.6199	12.413237	9.75903	7.691464	0	1,463	{'generated_text': 'The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-methylindol-5-yl group. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an agrochemical. It is a member of oxazolidines, a member of indoles and an aromatic ether.'}
s1cc(cc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1473	null	4.332547	323.41211	3.1569	2	1	3	23	0	2	4	89.150002	50.000999	93.212196	43.959999	1	1	0	1	1	1	1	0	0	0	1	0	0	0	0	1	0	1	0	1	0	0	0	0	0	1	0	0	0	1	1	0	8	2	1	5	0	0	0	1	0	0	0	0	1	0	1	0	1	0	0	0	0	0	1	0	0	0	3.6177	2.5555	0	27.975201	3.2603	0.8721	10.5623	0	0	0	8.9916	0	0	0	0	6.1281	0	2.7143	0	14.5767	0	0	0	0	0	2.5384	0	0	0	3.6177	2.5555	0	3.4969	1.6301	0.8721	2.1125	0	0	0	8.9916	0	0	0	0	6.1281	0	2.7143	0	14.5767	0	0	0	0	0	2.5384	0	0	0	128	286.44446	155	309	35	17.512129	2	2.141265	0.238963	1,321	5.221344	22.785181	21	2.757075	0.271996	106.10844	80.122101	108.66463	48.5	5,953	8,991	19.950851	9	6,342	14,125.667	114.86957	85	687	71	18.192049	4.856026	1.758374	519	235	10.217391	1.705104	12.768884	7.592426	6.019182	4.520348	2.864543	2.015545	0.555169	0.292016	0.1584	0.088634	0.047742	0.026874	975.33331	103.86424	4.11149	540	0.876049	4.5	3.222222	1.666667	1.246667	0.646111	0.404898	0.339427	0.205089	0.086559	0.097749	0.173077	0.092063	0.047619	0.042989	0.026921	0.020245	0.016971	0.011394	0.006658	0.008146	0.437938	5,396	50.964947	80.122101	73.682465	11.194445	6	10	34	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	1,017.2976	1,026.6256	1,017.3666	1,140.8888	1,166.65	1.610818	1.599231	1.610721	1.45976	1.432066	13	7	0.857143	1.254419	16.327881	11.63103	10.825868	9.574825	6.800777	5.702224	15.974327	11.13103	10.327977	8.621473	6.492906	4.505917	0.694536	0.428117	0.271789	0.179614	0.108215	0.066263	3.657363	186.85989	16.941082	8.252827	7.502976	6.078775	0.595963	0.360854	0.187786	0.104195	50	1	0	1	2	0	23	26	20	20	4	4	1	1	36	-16	0.869565	-1.6	0.2	346.17807	0	346.17807	13.383018	71.237137	68.976143	14.757373	6.257994	0	4.988153	0	166.57825	0	30.490465	9.441768	15.935058	0	34.319988	32.653603	95.907784	91.085403	20.071724	9.368159	0	6.904104	0	1,473	{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organosulfur heterocyclic compound, a pyrazine and a monocarboxylic acid amide. It derives from an amiloride.'}
Fc1ncccc1-c1cc(ccc1)C12N=C(OC1CCCC2)N	BACE_1474	null	4.330683	311.35339	3.718	3	0	2	23	0	2	4	60.5	52.417999	85.869499	39.497002	0	1	0	1	1	1	1	0	1	0	1	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	4	0	7	1	1	4	0	1	0	1	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	11.493	0	23.0856	1.3735	1.3902	6.0941	0	0.797	0	9.1549	0	0	0	6.7148	4.9813	0	0	0	0	8.1796	0	0	0	16.4699	0	0	0	0	0	2.8732	0	3.2979	1.3735	1.3902	1.5235	0	0.797	0	9.1549	0	0	0	6.7148	4.9813	0	0	0	0	8.1796	0	0	0	16.4699	0	0	0	0	128	328	156	339	40	17.682028	2.044445	2.157141	0.237812	1,109	4.383399	21.908606	21	2.403088	0.220407	22.715633	85.28849	104.69593	50	5,001	8,256	14.850661	8	5,275	13,987	96.434784	68	654	64	24.946432	5.994316	2.131453	407	184	8	1.130435	12.705219	7.923689	6.149149	4.812143	3.623805	2.121611	0.552401	0.304757	0.16182	0.089114	0.05104	0.02652	814	86.683693	3.112707	1,044	0.914272	5	3.333333	2.229167	1.040556	0.805833	0.506122	0.247414	0.175887	0.068125	0.012346	0.192308	0.087719	0.055729	0.028123	0.025182	0.019466	0.010757	0.009257	0.006813	0.006173	0.435355	3,664	54.012554	85.28849	69.936066	12	18	12	0	18	0	0	0	0	8	0	0	0	0	0	0	0	0	0	884.83331	885.66284	884.151	1,041.4625	1,086.7288	1.87146	1.870025	1.87248	1.630245	1.574647	10	5	1	1.496735	15.863597	11.188307	10.270071	8.9844	7.730217	5.475489	15.863597	11.188307	10.270071	8.9844	7.730217	5.219746	0.689722	0.43032	0.270265	0.166378	0.108876	0.069597	3.441634	199.50775	16.411798	6.684062	5.469149	4.769455	0.586698	0.360959	0.211377	0.117639	52.416668	0	0	1	3	0	23	26	21	22	4	3	0.75	1.333333	41	-19	0.913044	-1.809524	0.142857	353.53647	0	353.53647	31.631405	45.943596	40.27565	20.673861	16.265728	17.775217	0	8.022072	172.94894	9.751966	12.853045	19.148586	17.775217	0	34.638718	39.241299	100.53776	87.273453	14.535334	0	17.781103	0	0	1,474	{'generated_text': 'The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a 2-(1H-indol-3-yl)ethyl group at position 2. It is a member of pyrrolidines, a member of oxolanes and an indole alkaloid.'}
O(C)c1nc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1479	null	4.273273	348.39841	3.6628	4	1	4	26	0	2	4	83.029999	58.334999	100.3727	46.744999	1	1	0	1	1	1	1	0	0	0	1	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	2	1	0	8	2	1	6	0	0	0	1	0	0	0	0	2	0	1	0	1	1	0	0	0	0	0	0	0	0	7.1286	2.5379	0	27.7516	3.2013	0.8696	11.5669	0	0	0	9.0483	0	0	0	0	12.152	0	2.7212	0	14.7081	7.2729	0	0	0	0	0	0	0	0	3.5643	2.5379	0	3.4689	1.6006	0.8696	1.9278	0	0	0	9.0483	0	0	0	0	6.076	0	2.7212	0	14.7081	7.2729	0	0	0	0	0	0	0	0	142	364	171	384	42	19.303888	1.95	2.101092	0.227603	1,892	5.821538	25.395458	22	2.936044	0.268399	251.83923	94.801155	128.98424	56	8,327	13,750	25.23077	10	8,760	23,561	145.53847	108	976	100	23.225409	4.915658	1.780003	660	303	11.653846	1.93787	14.716097	8.513941	6.572346	4.894284	3.260549	2.107451	0.566004	0.293584	0.156484	0.087398	0.046579	0.026677	1,398	132.59932	4.578142	648	0.880753	5.5	3.444444	2.013889	1.498889	0.840278	0.479229	0.408022	0.261031	0.125941	0.148048	0.189655	0.088319	0.04795	0.044085	0.028009	0.018432	0.017001	0.01243	0.006997	0.009253	0.452878	8,555	58.357235	94.801155	78.79718	13.5	37	60	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	1,446.7916	1,447.7073	1,446.9707	1,726.1936	1,795.631	1.601626	1.600741	1.601459	1.383001	1.3379	15	8	0.875	1.235273	18.258783	12.562881	11.484399	10.061196	7.772974	5.332717	18.258783	12.562881	11.484399	9.622364	7.772974	5.241995	0.702261	0.433203	0.273438	0.181554	0.111042	0.068078	3.883399	218.99693	19.322235	9.467456	7.510204	7.035862	0.5913	0.359478	0.185446	0.104191	58.333332	1	0	0	3	0	26	29	21	21	4	4	1	1	38	-17	0.807692	-1.619048	0.190476	407.1543	0	407.1543	26.076656	88.397133	56.893597	9.751966	4.301667	0	9.286378	7.407086	205.03983	9.751966	30.490465	18.883535	0	0	42.899986	22.563574	110.55775	128.25595	20.071724	16.775246	0	6.904104	0	1,479	{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organonitrogen heterocyclic compound, a member of acetamides, a member of cyclopropanes and a tertiary amino compound. It derives from an amiloride.'}
O(C(C)C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1	BACE_1481	null	4.267606	375.4635	4.5694	3	1	5	28	0	2	4	70.139999	60.667999	111.7543	51.667999	1	1	0	1	1	1	1	0	0	0	1	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	3	1	0	9	3	1	6	0	0	0	1	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	12.6399	2.6031	0	33.5275	5.0197	0.9141	13.308	0	0	0	9.1493	0	0	0	0	6.2661	0	2.7688	0	14.8891	8.6375	0	0	0	0	0	0	0	0	4.2133	2.6031	0	3.7253	1.6732	0.9141	2.218	0	0	0	9.1493	0	0	0	0	6.2661	0	2.7688	0	14.8891	8.6375	0	0	0	0	0	0	0	0	152	358	181	386	44	20.402502	1.909091	2.072304	0.22139	2,362	6.248677	27.129786	23	3.128085	0.267615	674.23291	104.57685	143.02237	59.5	10,269	16,006	29.387754	11	10,730	25,661	168.71428	126	1,196	110	22.699772	4.964627	1.7713	752	348	12.428572	2.112245	16.423584	9.626232	7.701594	5.204993	3.614087	2.281248	0.586557	0.310524	0.171147	0.089741	0.048839	0.027485	1,776	157.01141	4.944003	648	0.931571	6.5	3.444444	2.263889	1.578889	0.895833	0.640862	0.470522	0.285722	0.157191	0.161106	0.209677	0.082011	0.051452	0.04155	0.026348	0.021362	0.016804	0.011429	0.00786	0.00895	0.468493	11,414	63.11549	104.57685	83.225121	14.25	6	47	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	1,832.0892	1,832.9412	1,832.3085	2,182.8757	2,263.021	1.567187	1.566562	1.567029	1.354388	1.314187	16	8	1	1.220593	19.836134	13.418724	12.7057	10.288584	8.282926	5.609386	19.836134	13.418724	12.7057	9.849752	8.282926	5.518663	0.708433	0.432862	0.282349	0.179086	0.111931	0.068132	4.045457	240.26164	21.240376	10.346939	8.729339	7.849031	0.593708	0.341329	0.180937	0.101429	60.666668	1	0	0	3	0	28	31	21	21	4	4	1	1	38	-17	0.75	-1.619048	0.190476	465.0994	0	465.0994	34.97538	96.977127	47.451828	9.751966	6.257994	5.065188	4.988153	0	259.63174	9.751966	30.490465	9.441768	0	0	51.479984	47.087677	161.65244	118.8511	20.071724	9.368159	0	6.904104	0	1,481	{'generated_text': 'The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an azepane, a member of azepanes, a member of guanidines, an aromatic ether and a monocarboxylic acid amide. It derives from an amiloride.'}
O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(NC(=O)C)ccc1)N	BACE_1487	null	4.154902	374.4357	2.9799	3	2	4	28	0	2	4	90.010002	65.001999	109.2071	50.632999	1	1	0	1	1	1	1	0	0	0	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	2	1	0	9	2	2	6	0	0	0	1	0	1	0	0	1	0	1	0	2	0	0	0	0	0	0	0	0	0	7.1211	2.5509	0	32.237701	3.2216	1.9277	12.6209	0	0	0	9.094	0	4.7171	0	0	6.208	0	2.7332	0	29.076401	0	0	0	0	0	0	0	0	0	3.5606	2.5509	0	3.582	1.6108	0.9638	2.1035	0	0	0	9.094	0	4.7171	0	0	6.208	0	2.7332	0	14.5382	0	0	0	0	0	0	0	0	0	152	380	181	398	44	20.402502	1.909091	2.072304	0.22139	2,362	6.248677	27.129786	23	3.128085	0.267615	674.23291	104.57685	143.02237	60	10,269	17,032	29.387754	11	10,730	29,228	168.71428	126	1,196	110	26.284513	4.948717	1.789305	752	348	12.428572	2.112245	15.846233	9.235829	7.269148	5.182112	3.572728	2.264206	0.565937	0.29793	0.161537	0.089347	0.04828	0.02728	1,776	157.01141	4.944003	648	0.89379	6.5	3.444444	2.263889	1.578889	0.895833	0.640862	0.470522	0.285722	0.157191	0.161106	0.209677	0.082011	0.051452	0.04155	0.026348	0.021362	0.016804	0.011429	0.00786	0.00895	0.468493	11,414	63.11549	104.57685	83.394226	14.5	43	68	0	0	0	0	15	0	0	0	0	0	0	0	0	0	0	0	1,833.5358	1,834.5941	1,833.7068	2,094.3528	2,163.9851	1.564123	1.563359	1.564001	1.400551	1.362944	16	8	1	1.220593	19.836134	13.418724	12.7057	10.288584	8.282926	5.609386	19.836134	13.418724	12.7057	9.849752	8.282926	5.518663	0.708433	0.432862	0.282349	0.179086	0.111931	0.068132	4.045457	240.26164	21.240376	10.346939	8.729339	7.849031	0.593708	0.341329	0.180937	0.101429	65	1	0	0	3	0	28	31	21	21	4	4	1	1	38	-17	0.75	-1.619048	0.190476	442.04083	0	442.04083	29.925009	96.977127	83.406197	0	6.257994	4.684363	4.988153	0	215.80199	0	48.428802	15.963071	0	0	51.479984	26.476229	143.48515	101.84756	30.107586	9.368159	7.98017	6.904104	0	1,487	{'generated_text': 'The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(dimethylamino)-2-cyclopropyl substituent at the 4-position. It has a role as a human xenobiotic metabolite. It is a member of pyrrolidin-2-ones, a tertiary amino compound and a member of cyclopropanes.'}
S(=O)(=O)(N(C)c1cc(cc(OCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1488	null	4.151811	544.65802	1.784	4	3	12	38	0	3	3	131.96001	97.168999	143.40939	67.443001	1	1	0	1	1	1	1	0	1	1	0	0	1	0	0	0	1	0	1	1	1	0	0	0	1	0	1	0	0	3	4	0	12	1	1	6	0	1	1	0	0	1	0	0	0	1	0	1	3	1	0	0	0	1	0	1	0	0	11.4543	9.6056	0	41.8657	1.1266	0.9446	11.1421	0	1.2173	8.6878	0	0	5.392	0	0	0	2.9928	0	16.0466	49.641701	9.4387	0	0	0	16.458401	0	-2.8134	0	0	3.8181	2.4014	0	3.4888	1.1266	0.9446	1.857	0	1.2173	8.6878	0	0	5.392	0	0	0	2.9928	0	16.0466	16.547199	9.4387	0	0	0	16.458401	0	-2.8134	0	0	194	527.02368	221	426.76923	58	25.136749	1.767442	1.937684	0.199455	5,168	7.351351	34.664139	24	3.25888	0.224625	116,841.11	160.60693	212.21326	82.666664	21,417	35,684.77	46.947369	13	21,698	59,882.152	272	188	3,192	206	60.023651	6.111963	5.301928	1,132	546	14.368421	2.124654	22.15358	12.860208	10.348817	6.831976	4.102171	2.230133	0.582989	0.321505	0.181558	0.10197	0.052592	0.027877	4,573	203.7399	5.9256	216	0.964516	11	4.888889	2.75	2.186667	1.833333	1.035102	0.770833	0.69413	0.526875	0.43771	0.275	0.08577	0.047414	0.040494	0.032738	0.01816	0.014824	0.01361	0.00958	0.008259	0.537589	27,520	87.949791	160.60693	121.64693	21.777779	22	89	16	32	0	0	70	23	61	0	0	12	0	0	0	0	0	0	4,101.7515	4,206.4243	4,101.2651	5,711.3008	5,964.2754	1.980121	1.933826	1.980151	1.424057	1.36255	19	10	0.9	1.574463	28.174074	18.792154	18.633499	13.917695	9.926228	6.48784	27.924074	17.897816	17.222816	13.116831	9.504633	6.191905	0.734844	0.447445	0.302155	0.195774	0.121854	0.077399	4.625263	352.02438	32.949444	15.06911	13.780184	13.066284	0.592513	0.329227	0.152828	0.084223	96.722221	0	0	0	3	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	673.50226	7.06141	666.4408	67.29306	114.57727	114.6451	9.751966	7.650058	15.429726	0	17.775217	326.37982	33.451874	17.938335	24.554218	33.175568	0	60.059982	58.498222	170.74005	211.51367	10.694842	0	15.87979	0	36.995682	1,488	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide.'}
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccccc1)CC)N	BACE_1489	null	4.142667	356.84921	3.7584	2	2	6	25	0	1	3	72.940002	56.445999	98.7174	46.346001	1	1	0	1	1	1	1	1	0	0	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	1	0	1	3	0	8	1	1	3	2	0	0	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	1	0	4.6427	7.0713	0	27.574699	1.5701	1.4738	5.5844	3.8049	0	0	9.5574	0	5.4214	0	0	6.0008	0	3.6645	0	16.4373	0	0	0	0	0	0	0	7.406	0	4.6427	2.3571	0	3.4468	1.5701	1.4738	1.8615	1.9025	0	0	9.5574	0	5.4214	0	0	6.0008	0	3.6645	0	16.4373	0	0	0	0	0	0	0	7.406	0	128	301.60495	149	321.11111	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	53.333332	6,959	10,669.444	21.820801	8	7,144	16,459.777	129.52	91	963	98	22.518948	5.375588	1.675077	574	269	10.76	1.5488	14.075463	8.317389	6.001565	4.268743	2.875173	1.697178	0.563019	0.308051	0.162204	0.088932	0.04792	0.024958	1,375.6437	91.958359	4.926055	174	0.924154	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	77.882133	12.916667	22	18	0	0	24	0	0	0	0	9	0	0	0	0	0	0	0	0	1,292.042	1,304.0454	1,291.933	1,655.6528	1,747.177	1.874042	1.860914	1.874055	1.457311	1.378468	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	56.444443	0	0	1	2	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	424.24631	0	424.24631	32.479752	81.493027	65.467857	0	11.713498	1.91697	8.59645	0	222.57875	-0.300915	37.570381	9.441768	0	0	80.112785	32.835609	111.47961	105.65115	30.107586	9.368159	7.98017	0	0	1,489	{'generated_text': 'The molecule is a member of the class of pyrazolopyridines that is 6H-pyrazolo[1,2-a]pyridine which is substituted at positions 3 and 6 by a methylamino and a m-(cyclohexylamino)phenyl group, respectively. A fungicide, it is used for the control of powdery mildew, particularly in rose culture. It has a role as an antifungal agrochemical. It is a pyrazolopyridine, a member of cyclohexanols, a tertiary amino compound and an aromatic amine.'}
S(=O)(=O)(NCC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1)c1cc(OC)ccc1	BACE_1503	null	4	607.7204	4.0691	6	3	13	43	0	3	4	151.24001	105.919	162.3967	74.859001	1	1	0	1	1	1	1	1	0	0	0	0	1	0	0	1	1	1	1	1	1	0	0	0	0	0	1	0	0	3	5	0	13	2	2	4	2	0	0	0	0	2	0	0	1	1	1	1	4	1	0	0	0	0	0	1	0	0	12.4841	12.353	0	43.820702	1.3312	1.9178	6.9862	3.2141	0	0	0	0	10.6386	0	0	6.2024	3.7517	2.9133	17.1208	68.769897	7.6129	0	0	0	0	0	-3.262	0	0	4.1614	2.4706	0	3.3708	0.6656	0.9589	1.7466	1.6071	0	0	0	0	5.3193	0	0	6.2024	3.7517	2.9133	17.1208	17.192499	7.6129	0	0	0	0	0	-3.262	0	0	220	598.02368	257	512.0769	69	29.81888	1.849462	2.00063	0.183128	6,891	7.631229	37.901119	27	3.291603	0.2047	26,688.9	195.76561	247.20032	93.166664	28,857	46,868.23	54.337479	14	29,613	77,648.695	320.51163	217	4,451	263	67.444771	6.700895	5.799304	1,365	650	15.116279	2.036777	24.73299	14.566329	10.859685	7.62117	4.91536	3.107117	0.575186	0.316659	0.169683	0.091821	0.049154	0.026331	6,157.5171	360.69968	6.11684	1,044	0.949978	9	5.555556	3.576389	2.828333	1.9275	1.164218	0.909793	0.820137	0.551566	0.451799	0.195652	0.086806	0.051832	0.041593	0.026771	0.016397	0.013379	0.011551	0.007769	0.006743	0.45175	37,613	103.70361	195.76561	138.38101	24.027779	54	215	36	0	0	0	116	28	0	0	0	0	0	0	0	0	0	0	5,335.2886	5,681.8218	5,336.1206	7,457.4351	7,637.4648	1.816447	1.708227	1.816172	1.312231	1.282092	20	10	1	1.415498	31.234552	21.460512	19.832769	16.463377	12.43721	9.580265	30.984552	20.639397	18.509354	15.38536	11.546058	8.402143	0.720571	0.448683	0.289209	0.185366	0.115461	0.074355	4.969046	435.59088	36.338017	17.594046	14.432095	14.868202	0.577436	0.340128	0.175502	0.103641	105.47222	0	0	1	3	0	43	46	21	22	4	3	0.75	1.333333	41	-19	0.488372	-1.809524	0.142857	732.99298	0	732.99298	75.379684	110.94519	143.22981	32.300713	6.401516	6.227768	0	0	358.50827	26.390463	35.318058	16.925728	39.507309	0	66.235069	66.477661	236.29802	193.30403	26.711847	-0.07328	15.87979	0	10.018279	1,503	{'generated_text': 'The molecule is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by ethyl, methyl, and p-methoxyphenyl groups, respectively. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a sulfonamide, a member of benzenes, a tertiary amino compound, a sulfonamide and a member of methoxybenzenes.'}
n1cc(ccc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)C	BACE_1506	null	4	292.3782	2.4318	3	0	3	22	0	1	3	63.630001	45.917999	88.425301	40.659	1	0	0	1	1	1	1	0	1	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	8	1	2	3	0	1	0	1	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	13.4309	0	0	27.836201	1.8478	4.1729	6.9013	0	0.4648	0	9.6271	0	0	0	13.739	5.7371	0	0	0	0	0	0	0	0	0	0	0	0	0	4.477	0	0	3.4795	1.8478	2.0865	2.3004	0	0.4648	0	9.6271	0	0	0	6.8695	5.7371	0	0	0	0	0	0	0	0	0	0	0	0	0	118	264	140	300	35	15.602587	1.87234	2.032382	0.253164	1,043	4.515152	21.343468	18	2.533771	0.239996	196.57314	77.391739	99.717278	46	4,512	6,912	16.14876	8	4,561	10,400	94.818184	67	612	66	14.140903	2.051245	1.886998	401	189	8.590909	1.318182	13.115144	7.45826	5.992114	3.889935	2.589473	1.513843	0.596143	0.310761	0.171203	0.084564	0.046241	0.023654	801.46667	60.572544	3.277867	180	0.932283	5.5	3.333333	2.104167	1.211111	0.875278	0.376417	0.28823	0.238615	0.093441	0.049587	0.229167	0.095238	0.060119	0.037847	0.03126	0.015684	0.014411	0.015908	0.009344	0.008264	0.508978	3,595	49.202091	77.391739	64.51339	11	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	812.66669	813.18115	812.74323	928.09424	960	2.109237	2.107895	2.109037	1.847721	1.78709	11	6	0.833333	1.636267	15.742276	10.493819	9.969133	8.094373	6.496947	4.408708	15.742276	10.493819	9.969133	8.094373	6.496947	4.152966	0.715558	0.437242	0.284832	0.175965	0.116017	0.070389	3.322928	176.1732	16.84375	6.857143	6.204082	5.25	0.592641	0.348291	0.187566	0.105832	45.916668	0	0	1	2	0	22	24	17	17	3	3	1	1	31	-14	0.772727	-1.647059	0.176471	375.09995	0	375.09995	42.078178	56.493267	58.089195	18.319408	25.972546	0	0	0	174.14735	0	32.001633	9.706819	0	0	54.931438	27.730009	136.0208	91.110535	27.123116	-3.524382	0	0	0	1,506	{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 2,4-dimethylphenyl, amino and cyclohexyl groups, respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a nitrile and a dimethyl sulfide.'}
O=C1N(C)C(=NC(C1)(C)[C@H]1C[C@@H]1c1ccccc1)N	BACE_1509	null	3.879426	257.3309	1.6864	2	0	2	19	2	3	3	58.689999	41.917	73.592499	32.387001	1	1	0	1	1	1	1	0	1	0	1	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	2	2	0	5	2	2	1	0	1	0	1	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	8.4181	4.9919	0	18.762699	3.9625	3.074	2.8312	0	1.0728	0	9.4524	0	0	0	7.0561	0	3.0632	0	0	15.6415	0	0	0	0	0	0	0	0	0	4.209	2.496	0	3.7525	1.9813	1.537	2.8312	0	1.0728	0	9.4524	0	0	0	7.0561	0	3.0632	0	0	15.6415	0	0	0	0	0	0	0	0	0	106	232	129	246	31	13.523146	1.853659	2.037543	0.271933	697	4.076024	18.700747	18	2.439268	0.251768	137.74977	62.405556	81.255836	40.5	3,075	4,761	12.387812	8	3,094	7,265	73.368423	52	406	51	17.78688	4.96061	1.603045	316	148	7.789474	1.191136	11.335691	6.679411	5.816079	4.381227	2.974716	2.077828	0.596615	0.318067	0.181752	0.104315	0.056127	0.034063	534.66669	46.479317	3.070514	108	0.954202	5	2.944444	2.361111	1.396667	0.538333	0.320862	0.263889	0.123457	0.06125	0.012346	0.238095	0.101533	0.076165	0.058194	0.026917	0.020054	0.018849	0.012346	0.01225	0.012346	0.564403	2,202	41.235641	62.405556	55.932869	9.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	605.17859	605.52936	605.23529	691.66492	714.75061	1.853446	1.852427	1.853284	1.641847	1.594595	10	5	1	1.627707	13.620955	9.010655	8.780103	7.311201	5.683131	3.747736	13.620955	9.010655	8.780103	6.872369	5.683131	3.668354	0.716892	0.429079	0.274378	0.176215	0.107229	0.062175	3.096417	144.55112	13.959184	6.185494	4.795005	4.544444	0.604198	0.363131	0.192072	0.110087	41.916668	1	0	0	2	0	19	21	15	15	3	3	1	1	27	-12	0.789474	-1.6	0.2	332.10864	0	332.10864	41.438408	37.648636	45.990231	0	12.353073	0	0	0	194.67828	0	40.498199	0	0.447259	0	42.899986	14.302302	147.97136	48.559429	20.071724	9.378205	7.98017	0	0	1,509	{'generated_text': 'The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by methyl groups and at positions 3 and 6 by cyclohexyl groups. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyridines and a ketone.'}
O1C2COCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1	BACE_1520	null	3.69897	338.3605	1.2	5	1	3	25	0	2	4	98.830002	57.917999	89.582802	41.661999	0	1	0	1	1	1	1	0	1	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	3	0	8	1	2	3	0	1	0	1	0	1	0	1	1	0	0	0	1	2	0	0	0	0	0	0	0	0	0	6.4592	0	25.9771	1.0038	1.857	5.4149	0	0.5941	0	8.9937	0	4.6399	0	6.5214	5.4474	0	0	0	14.8591	16.051701	0	0	0	0	0	0	0	0	0	2.1531	0	3.2471	1.0038	0.9285	1.805	0	0.5941	0	8.9937	0	4.6399	0	6.5214	5.4474	0	0	0	14.8591	8.0258	0	0	0	0	0	0	0	0	136	372	163	376	41	19.068323	2.040816	2.144128	0.229004	1,507	5.023334	24.010992	21	2.668493	0.235502	25.179358	93.42807	119.34949	55	6,730	11,452	19.4624	8	7,137	20,310	120.56	87	839	88	28.459225	5.313908	1.926422	527	239	9.56	1.4528	13.513995	8.099514	6.055611	4.519985	3.192936	1.761475	0.54056	0.289268	0.15139	0.082182	0.044971	0.022297	1,176.2529	115.78568	4.136132	1,044	0.867805	5.5	3.111111	2.166667	1.209444	0.743333	0.38127	0.338542	0.236843	0.103758	0.060508	0.196429	0.077778	0.052846	0.031827	0.021863	0.013617	0.014106	0.010766	0.005188	0.004034	0.424418	5,745	57.898945	93.42807	76.95462	13.5	35	66	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	1,202.6666	1,203.8917	1,202.889	1,546.745	1,634.5612	1.727654	1.725936	1.727348	1.360549	1.290531	12	6	1	1.383516	17.277811	12.171471	11.061498	9.428803	7.995	5.541256	17.277811	12.171471	11.061498	9.428803	7.995	5.285513	0.691112	0.434695	0.276537	0.171433	0.112606	0.071426	3.69313	215.88026	18.367348	7.935	6.910173	5.829796	0.581429	0.349514	0.201832	0.113208	57.916668	0	0	1	3	0	25	28	21	23	4	2	0.5	2	44	-21	0.84	-2	0.095238	383.15527	0	383.15527	38.479172	54.52359	85.945549	20.673861	12.353073	4.684363	4.699446	0	161.79622	19.756201	40.23315	16.228121	0	0	25.739992	36.966244	48.807777	147.72174	30.251554	0	9.75903	7.691464	0	1,520	{'generated_text': 'The molecule is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by an amino group at position 2 and a 3-(cyclohexylamino)-2-oxoethyl group at position 5. It is an oxolane, an aminopyrimidine and a cycloalkane. It derives from a hydride of an oxolane.'}
Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1cc(F)ccc1)N	BACE_1528	null	3.603801	360.81311	3.3839	2	2	6	25	0	0	3	72.940002	62.279999	94.746002	44.419998	0	1	0	1	0	1	1	1	0	0	1	0	1	0	0	1	0	1	0	1	0	0	0	0	1	0	0	1	0	0	4	0	7	0	1	4	2	0	0	1	0	1	0	0	1	0	1	0	1	0	0	0	0	1	0	0	1	0	0	8.6532	0	21.131201	0	1.2908	5.4894	3.5853	0	0	9.18	0	5.0812	0	0	5.7426	0	3.4295	0	15.6465	0	0	0	0	15.9334	0	0	7.2174	0	0	2.1633	0	3.0187	0	1.2908	1.3723	1.7927	0	0	9.18	0	5.0812	0	0	5.7426	0	3.4295	0	15.6465	0	0	0	0	15.9334	0	0	7.2174	0	128	351.60495	147	344.11111	35	17.799812	1.898734	2.038048	0.237024	1,801	6.003334	24.907145	17	2.938689	0.287586	158.3856	86.495399	123.83306	54.833332	7,767	13,056.444	22.729601	8	8,044	22,320.223	144.08	108	902	88	30.785604	5.10031	1.977488	633	296	11.84	1.712	13.505834	7.95148	5.76488	3.904074	2.590251	1.472364	0.540233	0.294499	0.155808	0.084871	0.047095	0.024539	1,545.6437	103.32243	6.158442	174	0.883498	5.5	2.666667	2.076389	1.115556	0.642778	0.428571	0.289966	0.133795	0.166875	0.11438	0.203704	0.072072	0.059325	0.038467	0.025711	0.018634	0.012607	0.007433	0.009816	0.00602	0.44777	8,344	53.480942	86.495399	78.456573	13.666667	25	21	0	39	25	0	0	0	7	10	0	0	0	0	0	15	0	0	1,451.4706	1,463.9967	1,450.5417	1,868.1007	1,979.8118	1.635181	1.624795	1.635814	1.280231	1.209779	15	8	0.875	1.33073	18.31119	12.313552	11.378476	8.868078	7.038658	4.945297	17.81119	12.024878	10.970228	8.605889	6.80395	4.476564	0.712448	0.445366	0.296493	0.187085	0.123708	0.081392	3.822798	192.64941	20.139584	9.549599	9.767538	7.692998	0.579524	0.324666	0.173353	0.098377	62.277779	0	0	1	2	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	401.9953	0	401.9953	28.030392	72.913025	65.467857	0	11.713498	7.597144	8.59645	17.775217	189.9017	-0.300915	37.570381	27.216984	0	0	44.06707	49.995605	106.37853	83.931549	35.787762	9.368159	7.98017	0	0	1,528	{'generated_text': 'The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 3-(4-aminobutyl)amino group. It is a potent inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) in combination with bortezomib and (as its fumarate salt) for the treatment of advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azabicycloalkane, a member of ureas, an amino acid amide, a primary amino compound and a secondary amino compound. It is a conjugate base of a rucaparib(1+).'}
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc(ccn3)C)c2cc1)(C)C	BACE_1529	null	3.60206	404.93509	4.8304	3	0	5	29	0	1	4	50.169998	58.862999	116.0328	55.201	1	1	0	1	1	1	1	0	1	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	0	3	2	0	10	1	1	6	0	1	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	1	0	13.6259	5.1753	0	36.618999	1.4054	2.3476	14.1496	0	1.285	0	0	0	6.2242	0	7.675	13.3267	0	0	0	0	0	0	0	0	0	0	0	8.0051	0	4.542	2.5876	0	3.6619	1.4054	2.3476	2.3583	0	1.285	0	0	0	6.2242	0	7.675	6.6633	0	0	0	0	0	0	0	0	0	0	0	8.0051	0	156	329.60495	181	370.11111	45	21.265547	1.944134	2.081929	0.216851	2,144	5.280788	26.921583	23	2.525266	0.207219	227.39613	116.10177	144.36426	60.333332	9,347	13,465.889	23.255648	10	9,774	19,880.223	147.86208	100	1,388	101	18.761871	2.152452	1.453597	594	275	9.482759	1.191439	16.984673	9.8822	8.193957	5.07866	3.775991	2.220149	0.585678	0.308819	0.17813	0.089099	0.04841	0.026749	1,712.4952	146.42513	3.490593	1,260	0.926456	7.5	2.888889	2.1875	1.982222	1.145833	0.773878	0.635417	0.505165	0.261875	0.127742	0.234375	0.062802	0.048611	0.046098	0.025463	0.015478	0.012968	0.011226	0.008184	0.009826	0.465204	8,150	68.550339	116.10177	88.189629	13.916667	20	0	0	0	30	0	0	0	0	0	0	0	0	0	0	0	0	0	1,716.8347	1,730.8256	1,716.6985	2,125.9822	2,229.8721	1.836602	1.825476	1.836607	1.471467	1.399621	12	6	1	1.479346	20.93251	14.182455	13.850326	10.410604	9.154707	6.142428	20.43251	13.89378	13.442078	10.148415	8.919999	5.91714	0.704569	0.434181	0.292219	0.178042	0.114359	0.071291	3.929064	264.96838	22.642757	9.939429	9.639097	7.760554	0.588711	0.320862	0.178222	0.107435	58.861111	0	0	0	4	0	29	32	22	23	4	3	0.75	1.333333	43	-20	0.758621	-1.818182	0.136364	484.44595	7.330051	477.11588	39.280754	78.747627	46.732944	18.251945	17.356876	1.91697	4.988153	0	277.17068	0	16.485821	18.883535	0	0	78.387062	69.993286	162.63132	113.64762	24.417303	0	0	0	0	1,529	{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,2,3,4-tetrahydropyrazine which is substituted at positions 3 and 6 by tetrahydropyridin-4-yl groups and at position 5 by a cyclohexyl group. It is a fungicide used for the control of rice blast. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrazines, a member of cyclohexanols, a tertiary amino compound and an olefinic compound.'}
Clc1cc2CC(N=C(NC(Cc3ccccc3)c3oc(nn3)C)c2cc1)(C)C	BACE_1533	null	3.468905	394.89719	4.2664	4	0	5	28	0	1	4	63.310001	58.362999	112.6267	50.909	1	1	0	1	1	1	1	0	1	0	0	0	1	0	1	1	0	0	0	0	0	1	0	0	0	0	0	1	0	3	2	0	8	1	1	6	0	1	0	0	0	1	0	1	2	0	0	0	0	0	1	0	0	0	0	0	1	0	13.1183	5.0031	0	29.1898	1.2237	2.2465	12.7968	0	1.2405	0	0	0	6.0186	0	7.5411	11.3168	0	0	0	0	0	7.8347	0	0	0	0	0	7.9243	0	4.3728	2.5015	0	3.6487	1.2237	2.2465	2.1328	0	1.2405	0	0	0	6.0186	0	7.5411	5.6584	0	0	0	0	0	7.8347	0	0	0	0	0	7.9243	0	152	347.60495	177	387.11111	42	20.572401	1.942197	2.084916	0.220474	1,959	5.18254	26.157619	23	2.520244	0.211202	221.01131	110.31443	137.83768	59.333332	8,573	12,814.333	22.005102	10	8,974	19,523.111	139.92857	96	1,230	96	20.540747	2.25763	1.514094	572	264	9.428572	1.183674	16.23822	9.386634	7.797054	4.793294	3.504011	2.144527	0.579936	0.302795	0.173268	0.085595	0.048	0.024936	1,570.0333	138.80244	3.531286	1,050	0.908384	7.5	2.888889	2.159722	1.93	1.076389	0.816463	0.614619	0.4863	0.214684	0.122949	0.241935	0.064198	0.051422	0.047073	0.025032	0.01701	0.013658	0.012158	0.008257	0.010246	0.480743	7,353	65.840019	110.31443	86.052002	13.916667	21	12	0	0	31	0	0	0	0	9	0	0	0	0	0	0	0	0	1,566.8594	1,580.2014	1,566.7455	2,002.4379	2,108.803	1.824414	1.812906	1.824401	1.420897	1.347211	12	6	1	1.467897	20.225405	13.682455	13.496772	10.169022	8.453395	6.324926	19.725405	13.39378	13.088524	9.906833	8.218687	5.713555	0.704479	0.432057	0.290856	0.176908	0.112585	0.070538	3.864497	252.76588	21.678993	9.300359	9.88455	7.200801	0.591879	0.322707	0.178915	0.109617	58.361111	0	0	1	3	0	28	31	21	22	4	3	0.75	1.333333	41	-19	0.75	-1.809524	0.142857	459.46716	0	459.46716	39.280754	70.167625	55.574883	8.761539	17.356876	1.91697	0	0	266.40851	8.761539	16.485821	0	0	23.060047	78.387062	51.392601	156.74194	92.123314	17.087252	0	15.427581	0	0	1,533	{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1-(2-chloroethyl)pyrazole carrying additional 3,4-dimethylbiphenyl-3-yl and 1-(1,2,4-triazol-1-yl)ethyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite. It is a member of pyrazoles, a member of triazoles, a member of monochlorobenzenes and an olefinic compound.'}
Clc1cc2nc(n(c2cc1)CCCC(=O)NCC[NH+]1CCOCC1)N	BACE_1542	null	3.082495	366.86569	-0.1394	3	2	7	25	0	0	3	86.610001	55.612999	94.912598	42.362999	0	1	0	1	0	1	1	1	0	0	1	0	1	1	0	1	0	1	0	1	1	0	0	0	0	0	0	1	0	0	9	0	3	0	1	2	2	0	0	1	0	1	1	0	1	0	1	0	1	1	0	0	0	0	0	0	1	0	0	24.979799	0	9.5855	0	1.7279	3.1011	3.8361	0	0	9.3871	0	5.8639	3	0	5.9102	0	3.611	0	16.523199	8.5421	0	0	0	0	0	0	7.3563	0	0	2.7755	0	3.1952	0	1.7279	1.5506	1.9181	0	0	9.3871	0	5.8639	3	0	5.9102	0	3.611	0	16.523199	8.5421	0	0	0	0	0	0	7.3563	0	126	306.60495	144	302.11111	34	18.087494	1.948052	2.061636	0.235131	1,855	6.183333	25.100533	16	3.048884	0.297387	92.325508	85.421173	124.54021	54.833332	8,028	12,177.777	24.208	7	8,364	18,929.334	148.39999	111	935	101	24.948317	4.987742	1.584541	670	312	12.48	1.8624	14.26225	8.725588	6.320555	4.525992	3.031447	1.645149	0.57049	0.32317	0.175571	0.100578	0.057197	0.028862	1,611.6437	107.73437	6.464291	174	0.96951	4.5	2.444444	1.888889	0.764444	0.642778	0.406531	0.284758	0.129512	0.111566	0.107336	0.166667	0.067901	0.055556	0.027302	0.026782	0.017675	0.012381	0.006816	0.006973	0.006708	0.388053	8,887	52.830654	85.421173	79.839836	13.666667	56	72	0	0	38	0	8	0	0	26	0	0	0	0	0	0	0	0	1,553.3278	1,565.9855	1,553.3301	2,087.9746	2,224.2234	1.536614	1.527114	1.536528	1.154174	1.084236	16	8	1	1.291008	18.148054	12.419705	11.098263	8.789407	6.927327	4.703619	17.648054	12.13103	10.690014	8.527218	6.692618	4.234885	0.705922	0.449297	0.296945	0.189494	0.126276	0.08144	3.897036	189.451	20.196867	10.123989	10.387639	8.178914	0.57019	0.321307	0.171787	0.095146	55.611111	0	0	1	2	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	460.27972	-3.499548	463.7793	57.874542	38.593037	87.803993	0	9.067244	1.91697	8.59645	0	256.42749	6.203773	37.570381	9.441768	0	0	26.907076	30.189354	100.2022	177.05463	43.030327	9.368159	7.98017	0	12.331894	1,542	{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of glymidine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a glymidine.'}