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	Class int64 0 1	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	tsC_Key int64 0 1	dssC_Key int64 0 1	aasC_Key int64 0 1	aaaC_Key int64 0 1	ssssC_Key int64 0 1	sNH3_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	dNH_Key int64 0 1	ssNH_Key int64 0 1	aaNH_Key int64 0 1	tN_Key int64 0 1	sssNH_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	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	ssS_Key int64 0 1	aaS_Key int64 0 1	dssS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sI_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	tsC_Cnt int64 0 2	dssC_Cnt int64 0 10	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 2	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 1	ssNH2_Cnt int64 0 2	dNH_Cnt int64 0 1	ssNH_Cnt int64 0 6	aaNH_Cnt int64 0 1	tN_Cnt int64 0 1	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	ssS_Cnt int64 0 1	aaS_Cnt int64 0 1	dssS_Cnt int64 0 1	ddssS_Cnt int64 0 1	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sI_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	tsC_Sum float64 0 9.54	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	dNH_Sum int64 0 11	ssNH_Sum float64 0 33.7	aaNH_Sum float64 0 4.98	tN_Sum float64 0 12.9	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	ssS_Sum float64 0 4.02	aaS_Sum float64 0 3.44	dssS_Sum float64 -0.07 0	ddssS_Sum float64 -3.26 0	sCl_Sum float64 0 15.3	sBr_Sum int64 0 4	sI_Sum float64 0 3.21	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	tsC_Avg float64 0 4.77	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	dNH_Avg int64 0 11	ssNH_Avg float64 0 6.6	aaNH_Avg float64 0 4.98	tN_Avg float64 0 12.9	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	ssS_Avg float64 0 4.02	aaS_Avg float64 0 3.44	dssS_Avg float64 -0.07 0	ddssS_Avg float64 -3.26 0	sCl_Avg float64 0 8.45	sBr_Avg int64 0 4	sI_Avg float64 0 3.21	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	Balaban centric (BC) int64 0 183	Lopping centric (LC) int64 0 2	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 N..I (STD(N I)) int64 0 29	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 O..I (STD(O I)) int64 0 34	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 F..I (STD(F I)) int64 0 26	Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 12	Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 30	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 7 (RNGCNT7) int64 0 1	Ring Count 15 (RNGCNT15) int64 0 1	Ring Count 16 (RNGCNT16) 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	ALOGP8 (ALOGP8) float64 0 28.4	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
S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_6	1	null	8.69897	585.59772	3.8615	2	3	10	39	4	4	3	108.37	122.806	134.4534	58.533001	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	0	0	3	4	0	6	4	0	0	6	0	3	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	7	0	0	1	0	0	0	0	14.8369	8.7073	0	21.8522	0.0975	0	0	7.5258	0	-9.0024	0	8.6568	4.9267	0	0	0	0	0	0	0	0	0	17.371599	17.423401	6.0281	0	0	0	108.9531	0	0	-0.0728	0	0	0	0	4.9456	2.1768	0	3.642	0.0244	0	0	1.2543	0	-3.0008	0	8.6568	4.9267	0	0	0	0	0	0	0	0	0	17.371599	17.423401	6.0281	0	0	0	15.5647	0	0	-0.0728	0	0	0	0	208	711.1322	240	533.63635	64	24.561384	1.66548	1.877196	0.201778	5,466	7.376518	35.174217	29	3.048008	0.222128	5,396,156.5	170.67888	219.08217	91.833336	22,377	43,078.547	46.844181	17	22,343	78,503.094	280.30768	201	3,093	183	98.56295	6.421279	7.063417	1,093	534	13.692307	2.34714	21.666092	12.364325	11.026348	6.812863	4.707976	2.848958	0.555541	0.301569	0.175021	0.093327	0.051736	0.030967	4,673.3335	203.00259	6.388893	216	0.904707	14	5.555556	4.375	2.808889	1.888889	1.408163	0.921875	0.752582	0.58125	0.475156	0.341463	0.088183	0.068359	0.044586	0.032015	0.022352	0.015113	0.015359	0.011625	0.009899	0.639055	29,825	93.368645	170.67888	122.19263	0	0	25.611111	9	35	11	113	0	0	0	20	12	163	0	0	0	67	0	0	90	0	0	0	0	4,549.5459	4,628.4912	4,541.0288	6,221.2271	6,620.6465	1.92539	1.89039	1.92801	1.445226	1.370816	17	9	0.888889	1.607794	29.624809	18.554152	20.107021	13.8034	11.496301	7.677988	29.336134	17.857229	19.318733	13.098281	10.609674	6.93095	0.752209	0.435542	0.306647	0.179429	0.11659	0.075336	4.496443	377.85287	33.588669	13.16335	12.077179	11.336907	0.617063	0.329498	0.161168	0.083615	122.50926	0	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	658.26862	1.780932	656.48773	57.895443	73.423126	69.821556	9.751966	116.0496	15.429726	0	0	17.775217	298.12201	28.171394	12.853045	34.672932	108.11083	0	56.657166	35.376312	179.5428	132.09418	33.514153	0	8.188327	0.980913	28.106575	6	{'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.'}
Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1	BACE_18	1	null	8.30103	678.57159	5.0508	3	3	14	41	2	2	3	86.25	100.456	164.9727	75.331001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	3	7	0	10	2	0	2	8	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	1	13.9443	18.7146	0	33.977001	1.9167	0	2.6144	14.0235	0	0	0	0	4.8678	0	5.8205	0	0	0	0	0	4.2623	0	17.515301	36.292301	0	0	0	0	35.062302	0	0	0	0	0	0	3.2126	4.6481	2.6735	0	3.3977	0.9583	0	1.3072	1.7529	0	0	0	0	4.8678	0	5.8205	0	0	0	0	0	4.2623	0	17.515301	18.146099	0	0	0	0	17.531099	0	0	0	0	0	0	3.2126	202	544.02417	229	494.62222	61	27.451756	1.79562	1.953368	0.19086	6,248	7.619512	36.695354	22	3.205385	0.213891	91,231.914	178.32666	233.623	88.900002	25,670	41,011.266	53.628792	13	25,845	64,941.422	304.78049	204	4,132	218	60.510242	6.458392	2.393185	1,185	576	14.04878	2.005949	23.800117	14.001247	10.367459	6.696888	4.841644	2.757104	0.580491	0.32561	0.178749	0.09567	0.055019	0.031331	5,647	233.61186	5.807194	216	0.976831	10	4	3.375	2.408889	1.430556	1.141225	0.805556	0.723608	0.405	0.430058	0.232558	0.068966	0.055328	0.038853	0.022707	0.017832	0.012393	0.011306	0.00675	0.007415	0.466693	33,886	95.021629	178.32666	136.03674	0	0	22.74	20	47	0	52	0	0	29	20	0	54	0	0	34	0	0	0	4	0	26	0	0	5,279.5757	5,321.0933	5,276.8501	6,612.9336	6,977.5029	1.917993	1.906988	1.918652	1.542669	1.464665	18	9	1	1.627363	31.440582	20.452984	18.791964	14.121446	11.959086	7.794529	29.940582	19.586958	17.567219	13.334879	11.152901	7.264199	0.730258	0.455511	0.302883	0.190498	0.126738	0.082548	4.850567	388.81418	36.409767	18.800285	16.181528	16.695463	0.570499	0.322048	0.176557	0.095785	100.45333	0	0	0	3	0	0	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	751.88898	1.780932	750.10803	80.106438	102.43847	94.147575	0	12.653861	9.598063	0	0	35.550434	417.3941	18.41943	35.876671	43.034393	0	0	37.771442	124.27273	246.85565	162.40877	35.014828	0	23.571255	0	24.663788	18	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dipeptide fylbutyl group of ramipril. It is a conjugate acid of a ramipril.'}
Clc1cc2CC([NH+]=C(N[C@@H](C[C@H]3[C@H](SC=C3c3cn[nH]c3)CCC)C(=O)[O-])c2cc1)(C)C	BACE_27	1	null	8.09691	473.0307	1.6334	2	2	8	32	3	3	4	120.11	70.862	126.9552	55.389	1	1	1	1	1	0	1	1	0	1	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	3	4	1	5	3	0	3	4	0	1	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	1	0	0	0	1	0	0	15.0366	11.6751	3.985	17.836901	4.5368	0	5.4415	9.6577	0	1.9987	0	0	0	0	6.2035	4.693	0	0	0	5.8535	0	0	0	0	0	0	15.7977	21.3039	0	3.4037	0	0	0	8.104	0	0	5.0122	2.9188	3.985	3.5674	1.5123	0	1.8138	2.4144	0	1.9987	0	0	0	0	6.2035	4.693	0	0	0	5.8535	0	0	0	0	0	0	15.7977	21.3039	0	3.4037	0	0	0	8.104	0	0	172	374.04938	203	384.11111	50	22.769625	1.873171	2.037148	0.209567	2,832	5.709677	29.264101	25	2.671766	0.204197	1,879.6489	133.71092	165.09378	68.333336	12,167	17,775	26.0625	12	12,599	26,397.814	177	122	1,760	120	32.771416	5.265493	2.766773	712	332	10.375	1.414063	18.574503	11.031492	9.243664	6.147936	4.394924	3.115234	0.580453	0.315185	0.181248	0.093151	0.052951	0.02858	2,386.5144	185.75703	4.53591	875	0.945556	8	4	2.597222	2.258889	1.618333	1.133923	0.671025	0.570177	0.326574	0.228238	0.228571	0.078431	0.051944	0.042621	0.029424	0.020249	0.013157	0.012959	0.008164	0.007608	0.485521	11,674	76.887886	133.71092	102.28045	0	0	16.361111	35	48	22	0	38	0	0	2	12	0	18	0	0	0	11	0	0	0	0	0	0	2,434.3867	2,471.2996	2,434.2185	2,911.5293	3,011.1948	1.710112	1.687252	1.710134	1.428128	1.379418	13	7	0.857143	1.478164	23.733658	16.012789	15.607664	12.303736	9.845317	8.636234	22.880104	15.269989	14.648552	11.352715	8.958129	6.833764	0.715003	0.436285	0.287227	0.172011	0.107929	0.069028	4.088106	304.8205	26.031229	11.34404	11.055537	9.228103	0.588356	0.333205	0.187744	0.116195	71.361115	0	0	2	2	0	0	0	32	35	20	22	4	2	0.5	2	42	-20	0.625	-2	0.1	553.42596	30.381344	523.04462	81.960594	27.267641	104.25113	24.498634	7.361351	1.91697	0	0	0	306.16962	43.075066	7.861385	12.023616	11.530024	17.065081	41.662163	38.247776	263.44748	84.3097	10.035862	4.784509	0	7.05139	12.331894	27	{'generated_text': 'The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of cis-L-homocysteine; major species at pH 7.3. It is a tautomer of a cis-L-homocysteine.'}
s1c2OC(C[C@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc3ccccc3)c2cc1CC(C)(C)C)(C)C	BACE_30	1	null	8.070581	459.66449	2.9308	3	3	9	32	3	3	3	103.41	67.667	128.53439	58.091	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	6	4	0	6	3	0	1	4	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	29.8151	12.1563	0	24.285	5.3199	0	1.5387	12.0226	0	3.6601	0	0	5.5346	0	5.9932	0	0	0	0	0	0	0	17.821699	16.433701	9.7904	0	0	0	0	0	3.4391	0	0	0	0	0	4.9692	3.0391	0	4.0475	1.7733	0	1.5387	3.0057	0	1.8301	0	0	5.5346	0	5.9932	0	0	0	0	0	0	0	17.821699	16.433701	9.7904	0	0	0	0	0	3.4391	0	0	0	0	0	168	337.44446	190	330.33334	45	21.265547	1.761468	1.943613	0.216851	3,124	6.298387	29.836584	23	2.886698	0.228606	22,971.514	127.91745	168.16145	68	12,992	18,230.334	33.140625	12	13,073	25,342.666	195.25	139	1,800	130	29.291988	5.011321	1.985005	790	380	11.875	1.585938	20.273888	11.558077	10.900812	5.774156	4.292751	2.789515	0.633559	0.339943	0.218016	0.10311	0.058805	0.032436	2,716.2012	143.02939	5.335388	174	1.01983	10.5	3.111111	2.944444	2.141667	1.546111	0.837551	0.894168	0.399109	0.413125	0.302936	0.308824	0.062222	0.065432	0.044618	0.032211	0.018612	0.019438	0.009734	0.012151	0.007972	0.573242	14,419	73.390976	127.91745	96.35997	0	0	16.944445	4	26	12	0	0	0	0	22	19	0	0	0	0	0	0	0	0	0	0	0	0	2,715.4465	2,751.071	2,715.79	3,317.4595	3,444.0078	1.824878	1.800018	1.824641	1.490184	1.435235	15	8	0.875	1.588594	23.871851	15.324683	16.211407	10.612782	9.329672	7.187173	23.518297	14.916435	15.542691	9.915695	8.436767	5.997044	0.734947	0.438719	0.310854	0.177066	0.115572	0.074038	4.131098	284.42145	27.093573	11.490197	13.255585	9.728453	0.596317	0.294133	0.161869	0.098628	67.666664	0	0	1	2	0	0	0	32	34	15	16	3	2	0.666667	1.5	30	-14	0.46875	-1.866667	0.133333	634.66779	1.780932	632.88684	91.254509	55.979671	68.80648	9.751966	5.29251	0	1.444944	0	3.863877	398.2738	28.171394	24.717337	0	0	15.935058	73.817162	32.902988	290.45605	95.216072	32.619434	7.98017	8.188327	0	24.663788	30	{'generated_text': 'The molecule is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin.'}
S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C	BACE_44	1	null	7.823909	607.78333	3.566	4	4	13	43	3	4	4	140.8	101.751	165.8943	76.735001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	2	7	0	14	4	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	0	8.2151	21.8307	0	50.387402	6.279	0	3.1019	8.2217	0	0	0	0	5.0759	0	12.453	0	0	0	0	0	2.8667	0	18.104401	69.942902	0	0	0	0	0	0	0	0	-2.9579	0	0	0	4.1075	3.1187	0	3.5991	1.5697	0	1.551	2.0554	0	0	0	0	5.0759	0	6.2265	0	0	0	0	0	2.8667	0	18.104401	17.485701	0	0	0	0	0	0	0	0	-2.9579	0	0	0	218	523.02368	249	450.76923	65	30.106562	1.876364	2.01406	0.182251	7,182	7.953488	38.255585	26	3.33347	0.214497	11,449.402	192.44147	249.01813	91.666664	30,401	46,003.691	56.37534	13	31,618	71,842.922	334.04651	228	4,560	266	60.686695	6.523055	5.469217	1,392	658	15.302325	2.36993	25.153931	15.611917	12.024163	8.237949	5.832761	3.083833	0.584975	0.33939	0.19086	0.106986	0.060758	0.032461	6,484.6665	379.86368	6.771066	1,296	1.018169	9	4.666667	3.3125	2.475555	1.666667	1.278367	0.638889	0.645755	0.518125	0.404959	0.195652	0.074074	0.050962	0.036949	0.022831	0.018262	0.010141	0.010945	0.008357	0.006532	0.428173	41,107	102.12713	192.44147	137.103	0	0	23.277779	40	134	30	0	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	0	0	5,980.0386	6,102.2954	5,981.0884	7,888.0635	8,253.3809	1.608089	1.578693	1.607805	1.224504	1.168814	20	10	1	1.344538	31.071415	21.507549	20.288088	15.280052	12.577081	7.997184	30.821415	20.613213	18.938408	14.54435	11.710953	7.388035	0.716777	0.448113	0.30061	0.188888	0.121989	0.077769	5.078906	424.75787	36.338017	18.152552	16.248615	15.340179	0.579125	0.325155	0.171019	0.094738	101.30556	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	772.26886	1.780932	770.48792	69.868912	136.98862	138.26758	0	4.126243	9.368727	0	0	0	413.6488	18.41943	42.655674	6.779002	33.795429	-0.87756	90.568062	68.915016	232.08513	192.38336	38.471451	0.55013	15.87979	7.98017	24.663788	44	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of GGTI-2133 free base. The major species at pH 7.3. It is a conjugate acid of a GGTI-2133 free base.'}
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF	BACE_49	1	null	7.721246	439.33881	3.0047	5	1	5	31	2	2	3	113.39	102.002	96.512703	43.195999	0	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	2	0	6	1	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	5	0	0	0	0	0	0	0	0	0.1402	0	13.9353	-1.5078	2.4531	0.0075	2.9293	0	-5.6711	0	8.2389	0	0	3.9707	0	9.8199	0	5.2763	4.9201	0	0	0	14.4999	6.19	0	0	0	81.532799	0	0	0	0	0	0	0	0	0.0701	0	2.3226	-1.5078	2.4531	0.0037	0.5859	0	-2.8355	0	8.2389	0	0	3.9707	0	9.8199	0	5.2763	4.9201	0	0	0	14.4999	6.19	0	0	0	16.306601	0	0	0	0	0	0	0	164	648	193	531	53	20.572401	1.754717	1.94182	0.220474	2,746	5.905376	28.830564	23	2.945659	0.223346	13,891.513	126.05695	159.83772	74	11,416	24,856	29.843912	12	11,427	53,541	177.16129	124	1,648	160	79.62281	6.526033	6.134384	762	367	11.83871	1.735692	15.580976	8.699864	6.660153	4.547251	3.035291	1.730873	0.502612	0.263632	0.135921	0.073343	0.038421	0.019448	2,227.6667	120.97231	4.666935	216	0.790897	10	4.666667	2.8125	2.755556	1.673611	0.915918	0.638889	0.381708	0.254375	0.268238	0.30303	0.095238	0.053066	0.052991	0.031578	0.020816	0.016382	0.011928	0.008772	0.010317	0.593802	12,159	73.098511	126.05695	94.90403	0	0	20.5	72	63	0	203	0	0	0	9	0	65	0	0	0	0	0	0	50	0	0	0	0	2,193.8215	2,198.6907	2,188.9758	2,953.0376	3,190.2676	2.071145	2.067227	2.074505	1.578102	1.472799	15	8	0.875	1.661374	22.81119	14.574666	14.192892	11.093265	8.794192	6.48484	22.81119	14.574666	14.192892	11.093265	8.794192	6.48484	0.735845	0.441657	0.289651	0.178924	0.111319	0.072863	3.928129	282.27893	25.331141	10.318616	8.208584	8.431687	0.59776	0.348188	0.177163	0.105149	102	0	0	0	3	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	440.76938	0	440.76938	32.248905	37.363598	93.388649	20.673861	86.158287	10.364537	4.699446	0	17.775217	138.09689	9.751966	30.791382	61.463577	72.33786	0	0	42.899986	44.61676	98.912621	59.842434	0.980913	9.75903	7.691464	1.721394	49	{'generated_text': 'The molecule is a pyrrolidinecarboxamide that is pyrrolidin-2-ylmethanol in which the hydroxyl hydrogen is replaced by a 2,4-difluorobenzoyl group. It is an organofluorine compound, a pyrrolidinecarboxamide, a nitrile and an organofluorine compound.'}
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C	BACE_50	1	null	7.721246	581.74597	2.2054	4	4	12	41	2	3	4	132.96001	94.918999	161.43871	73.615997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	3	7	0	11	2	0	1	7	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	1	0	0	0	12.5416	17.776199	0	42.6353	2.5488	0	1.2876	17.481899	0	0	0	0	5.0775	0	12.4185	0	0	0	0	0	3.3339	0	17.9412	53.0765	8.0947	0	0	0	0	0	0	0	-2.6261	0	0	0	4.1805	2.5395	0	3.8759	1.2744	0	1.2876	2.4974	0	0	0	0	5.0775	0	6.2093	0	0	0	0	0	3.3339	0	17.9412	17.6922	8.0947	0	0	0	0	0	0	0	-2.6261	0	0	0	210	511.02368	244	437.92307	69	28.720268	1.870722	2.014748	0.186597	6,076	7.409756	36.530075	26	3.108455	0.208554	11,466.613	183.23378	232.53113	87.666664	25,664	39,437.691	49.960739	13	26,549	62,454	296.39026	203	3,829	241	53.875206	6.678812	5.248157	1,182	559	13.634147	2.099941	24.267178	14.652167	11.131832	8.115047	5.641141	3.647381	0.591882	0.333004	0.182489	0.104039	0.058156	0.033462	5,234.0649	321.0452	5.822793	1,476	0.999011	9	4.888889	3.0625	2.757778	1.823056	1.220408	0.678005	0.618284	0.525	0.350681	0.204545	0.080146	0.044384	0.042427	0.028047	0.018776	0.010762	0.01066	0.008468	0.005566	0.448215	32,284	98.553841	183.23378	131.71451	0	0	22.277779	36	134	22	0	0	0	0	92	32	0	0	0	0	0	0	0	0	0	0	0	0	4,968.7979	5,077.5737	4,969.6011	6,485.0562	6,748.7671	1.693511	1.659141	1.693243	1.310186	1.258708	17	9	0.888889	1.39276	29.657202	20.532991	19.052292	15.748144	12.186028	8.852685	29.407202	19.711878	17.70533	14.614219	11.407772	8.161791	0.717249	0.447997	0.290251	0.187362	0.117606	0.074879	4.846913	407.59274	34.374638	16.70702	12.428161	14.007262	0.576858	0.337882	0.175394	0.099947	94.472221	0	0	0	3	1	0	0	41	44	23	24	4	3	0.75	1.333333	45	-21	0.560976	-1.826087	0.130435	736.8833	1.780932	735.10236	79.704651	111.24863	119.12807	9.751966	10.296313	14.433915	0	0	0	392.31976	28.171394	24.717337	6.779002	33.175568	0	70.365707	58.851883	226.26543	214.09293	33.920502	0	15.87979	0	24.663788	50	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.'}
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C	BACE_59	1	null	7.568636	542.64209	2.4816	4	2	11	38	2	3	3	128.8	98.835999	142.064	66.891998	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	0	4	2	0	12	1	0	2	6	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	4	1	0	0	0	1	0	0	0	1	0	0	0	15.7475	3.8819	0	40.928101	1.0891	0	1.9476	10.9122	0	0.569	8.1254	0	0	0	5.338	0	0	0	0	0	2.94	0	0	66.806	8.6927	0	0	0	16.400101	0	0	0	-2.8521	0	0	0	3.9369	1.941	0	3.4107	1.0891	0	0.9738	1.8187	0	0.569	8.1254	0	0	0	5.338	0	0	0	0	0	2.94	0	0	16.7015	8.6927	0	0	0	16.400101	0	0	0	-2.8521	0	0	0	196	547.02368	224	448.76923	59	24.849066	1.740458	1.92307	0.200606	5,116	7.277383	34.609627	25	3.241643	0.222462	276,009.34	161.65157	211.81717	82.666664	21,204	35,734.461	46.592796	14	21,474	60,623.23	269.26315	186	3,164	206	62.545044	6.110834	5.329699	1,128	544	14.315789	2.085873	22.200399	12.64455	10.40158	6.559612	3.996896	2.169913	0.584221	0.316114	0.179338	0.096465	0.051242	0.026789	4,521	201.42316	5.836784	216	0.948341	11.5	5.555556	2.75	2.506667	1.944444	1.058776	0.892361	0.755858	0.49125	0.421182	0.2875	0.095785	0.04661	0.04642	0.034113	0.018255	0.016837	0.014261	0.008772	0.008258	0.568554	27,016	88.574699	161.65157	120.67754	0	0	21.777779	22	86	16	32	0	0	0	64	22	60	0	0	0	12	0	0	0	0	0	0	0	4,041.8765	4,146.4854	4,041.3591	5,600.2935	5,843.0083	2.008877	1.961451	2.008924	1.454119	1.392853	19	10	0.9	1.592108	28.337212	18.652214	19.044037	14.046727	9.810255	6.476778	28.087212	17.757875	17.633352	13.245863	9.38866	6.180843	0.739137	0.443947	0.304023	0.194792	0.120367	0.076307	4.588014	354.84567	32.949444	14.55782	13.320426	12.62295	0.600971	0.330915	0.148807	0.082994	98.388885	0	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	660.04736	7.06141	652.98596	66.027107	97.65374	132.7561	9.751966	10.296313	10.364537	0	0	17.775217	315.42239	16.813375	35.876671	24.554218	33.175568	0	60.059982	61.144478	187.55385	177.41129	15.946196	-5.536391	7.691464	0	45.356674	59	{'generated_text': 'The molecule is an organic cation obtained by protonation of the piperidine nitrogen of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem.'}
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])COc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C	BACE_65	1	null	7.431799	879.87891	2.0102	7	5	19	62	4	5	4	271.88	186.754	213.1469	97.474998	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	1	1	1	0	0	0	1	0	0	0	5	2	0	14	5	0	6	10	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	1	0	2	2	2	0	0	0	1	0	0	0	19.7423	2.3222	0	39.661098	2.6457	0	-0.8088	8.004	0	0	0	0	0	0	20.451099	0	0	0	0	0	2.7532	0	17.5021	105.5227	8.4831	0	26.471201	36.288898	34.407799	0	0	0	-3.1455	0	0	0	3.9485	1.1611	0	2.8329	0.5291	0	-0.1348	0.8004	0	0	0	0	0	0	5.1128	0	0	0	0	0	2.7532	0	17.5021	17.587099	8.4831	0	13.2356	18.1444	17.203899	0	0	0	-3.1455	0	0	0	316	1,048.0237	362	853.76923	99	40.111855	1.718245	1.909737	0.157893	18,909	9.999471	50.612453	37	3.588015	0.184878	44,200,000,000	323.77893	396.41901	140.16667	77,824	146,328.39	100.64516	24	79,245	278,510.38	609.96771	407	12,584	442	149.83617	6.946823	5.685912	2,379	1,151	18.564516	2.693548	34.232063	19.402441	15.261959	9.770432	6.083947	3.398141	0.55213	0.298499	0.164107	0.088022	0.045066	0.023598	17,397	714.03088	8.164151	1,296	0.895497	18	7.777778	5.125	4.391111	3.055556	2.041633	1.640625	1.405896	1.154375	0.80553	0.276923	0.083632	0.051768	0.043476	0.028826	0.018904	0.014266	0.012225	0.009701	0.006944	0.539721	131,677	154.79579	323.77893	194.08975	0	0	38.027779	80	545	38	110	0	0	0	731	133	314	0	0	0	26	0	0	4	0	0	0	0	15,727.662	15,917.565	15,726.651	21,363.066	22,604.975	1.758737	1.739781	1.758728	1.303087	1.231955	24	12	1	1.47346	46.300949	29.907211	29.731026	21.703522	16.764826	11.399821	46.050949	29.012875	28.320341	20.902658	16.343231	11.108301	0.742757	0.446352	0.30452	0.188312	0.121061	0.077141	6.082742	706.97272	54.98291	25.664568	21.920927	22.759882	0.596237	0.331142	0.163283	0.089926	182.30556	0	0	0	4	0	0	0	62	65	24	24	4	4	1	1	44	-20	0.387097	-1.666667	0.166667	1,006.6259	50.27346	956.35236	140.40811	136.98862	232.4072	9.751966	12.076447	25.794264	0	0	35.550434	413.6488	112.5406	71.753342	62.408741	33.175568	0	63.511436	67.740059	253.8598	250.37076	51.733955	0	39.531593	0	0	65	{'generated_text': "The molecule is a cyclosporin carboxylic acid anion obtained by deprotonation of the carboxy and sulfo groups of haloxyfutalosine 5'-sulfate; major species at pH 7.3. It is a cyclosporin carboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a haloxyfutalosine 5'-sulfate."}
O=C(N[C@H](C(=O)[O-])C)[C@@H]1CCC[C@H]1[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C	BACE_66	1	null	7.408936	641.73358	-3.6	6	7	19	45	8	8	1	287.62	135.49899	151.9334	62.721001	1	1	0	0	1	0	1	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	5	7	0	0	10	0	7	0	0	0	1	1	0	0	4	0	0	0	0	0	0	0	1	5	0	0	2	2	0	0	0	0	0	0	0	0	23.146799	15.7141	0	0	10.9676	0	4.2114	0	0	0	7.8404	9.6538	0	0	22.939301	0	0	0	0	0	0	0	18.9139	91.920601	0	0	28.5021	38.608601	0	0	0	0	0	0	0	0	4.6294	2.2449	0	0	1.0968	0	0.6016	0	0	0	7.8404	9.6538	0	0	5.7348	0	0	0	0	0	0	0	18.9139	18.3841	0	0	14.251	19.3043	0	0	0	0	0	0	0	0	214	661	240	536	66	26.301027	1.597633	1.794035	0.194991	8,001	8.081819	39.421257	20	3.360957	0.208131	490,000,000	203.06421	263.35599	103	30,992	57,361	60.124443	17	29,460	100,382	355.60001	246	4,932	279	104.57421	6.478116	3.118407	1,407	719	15.977777	2.291358	26.629156	15.266997	12.555281	7.875314	4.905499	3.558913	0.591759	0.339267	0.202505	0.11092	0.062095	0.037072	7,864.7998	0	7.329053	5	1.0178	12.5	6.222222	3.430556	3.21	2.08	1.480726	1.350765	0.951389	0.590617	0.601983	0.277778	0.100358	0.051978	0.043378	0.025679	0.018281	0.017098	0.012518	0.008091	0.009406	0.55516	46,457	104.10809	203.06421	133.06541	0	0	29	109	512	0	0	0	0	0	491	0	0	0	0	0	0	0	0	0	0	0	0	0	7,326.9287	7,335.5049	7,328.3481	9,498.459	10,072.631	3.3529	3.348899	3.352253	2.592879	2.445577	21	11	0.909091	3.082532	34.593128	20.846928	19.826586	13.760352	9.611869	7.843159	34.593128	20.846928	19.826586	13.760352	9.611869	7.457076	0.768736	0.463265	0.319784	0.193808	0.121669	0.081946	4.817453	429.45563	43.022221	21.164412	17.818182	20.234222	0.586058	0.316089	0.152172	0.088669	131.5	0	0	1	0	0	0	0	45	45	5	5	1	1	1	1	9	-4	0.111111	-1.6	0.2	903.09198	57.334869	845.75714	176.36076	16.638498	282.7525	0	0	0	0	0	0	427.34024	109.85004	116.10273	13.558003	0	0	45.672256	23.597134	386.02173	51.712654	71.172615	8.300141	32.128838	7.98017	36.995682	66	{'generated_text': 'The molecule is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is a conjugate base of a neocasomorphin.'}
O=C(N)CC[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)[O-])C)C)CC1CCCCC1	BACE_88	1	null	7.136677	879.1145	1.7863	9	7	25	62	8	8	2	280.70001	164.332	227.4763	91.272003	1	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	1	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	8	16	0	0	12	0	8	0	0	0	0	1	0	0	4	0	0	0	0	0	2	0	2	7	0	0	1	1	0	0	0	0	0	0	0	0	37.435699	49.007599	0	0	15.9471	0	9.7809	0	0	0	0	9.9946	0	0	25.4216	0	0	0	0	0	7.8575	0	35.521099	137.7473	0	0	16.826401	22.7155	0	0	0	0	0	0	0	0	4.6795	3.063	0	0	1.3289	0	1.2226	0	0	0	0	9.9946	0	0	6.3554	0	0	0	0	0	3.9288	0	17.7605	19.6782	0	0	16.826401	22.7155	0	0	0	0	0	0	0	0	298	805	336	682	95	38.032413	1.660714	1.846748	0.162152	19,419	10.26917	50.824314	28	3.694049	0.191724	911,000,000,000	318.7088	398.10938	138.5	77,386	124,887	101.52966	22	76,331	197,886	626.41937	437	11,744	482	131.22493	7.123839	3.035354	2,511	1,253	20.209677	2.861603	38.282352	22.623835	18.506109	12.347105	8.587257	4.984021	0.617457	0.359108	0.215187	0.122249	0.073395	0.039872	19,045.334	264.68671	9.723875	36	1.077326	15.5	7.777778	5	4.382222	3.013889	2.185306	1.630208	1.288234	1.0125	0.90501	0.246032	0.090439	0.052632	0.042546	0.02576	0.018211	0.014176	0.0114	0.008804	0.008153	0.509999	141,152	150.69633	318.7088	183.68735	0	0	37.75	184	722	0	0	0	0	0	640	0	0	0	0	0	0	0	0	0	0	0	0	0	17,858.393	17,881.006	17,861.973	23,300.975	24,766.457	2.436615	2.433508	2.436128	1.872147	1.762246	26	13	1	2.246578	46.843842	29.028467	26.930567	19.857258	14.640656	10.028415	46.843842	29.028467	26.930567	19.857258	14.640656	10.028415	0.755546	0.460769	0.313146	0.196607	0.125134	0.080227	5.983521	676.86176	58.125977	29.691725	23.534626	27.83646	0.583391	0.324314	0.159006	0.089294	162.33333	0	0	0	2	0	0	0	62	63	12	12	2	2	1	1	22	-10	0.193548	-1.666667	0.166667	1,282.1437	25.13673	1,257.007	221.85887	33.276997	281.90176	0	0	0	0	0	0	745.10602	76.352058	145.20039	21.746922	0	0	85.716515	57.416359	677.33759	85.224922	60.911049	7.98017	64.257675	0	0	88	{'generated_text': 'The molecule is a cyclodepsipeptide anion that is the conjugate base of oleandomycin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oleandomycin.'}
O=C(NC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C	BACE_89	1	null	7.130768	387.5173	5.3735	2	2	5	29	0	0	4	68.010002	59.668999	118.8115	54.091	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	7	0	8	1	0	1	5	2	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	4.3545	21.2034	0	30.1042	2.1759	0	1.764	12.1068	4.3729	0	0	9.8568	0	0	6.0713	0	0	0	0	6.5082	0	0	0	16.951401	0	0	0	0	0	0	0	0	0	0	0	0	4.3545	3.0291	0	3.763	2.1759	0	1.764	2.4214	2.1864	0	0	9.8568	0	0	6.0713	0	0	0	0	6.5082	0	0	0	16.951401	0	0	0	0	0	0	0	0	0	0	0	0	152	324	177	352	45	21.671013	2	2.111242	0.214813	2,526	6.221675	27.900398	21	3.069212	0.254506	79.555016	110.51874	149.05087	60.5	11,091	15,863	30.848989	9	11,770	23,625	174.20689	126	1,398	128	21.333101	5.363748	1.550872	780	358	12.344828	2.011891	17.078712	10.645026	8.157584	5.974924	4.2947	2.219854	0.588921	0.332657	0.1854	0.104823	0.058832	0.029998	1,976.5809	169.00549	5.206389	1,260	0.997971	5.5	3.111111	1.75	1.671111	0.791667	0.625306	0.444444	0.300076	0.198125	0.148556	0.171875	0.070707	0.038889	0.042849	0.021396	0.018391	0.014337	0.00968	0.007076	0.006753	0.3952	11,940	65.910156	110.51874	86.266663	0	0	14.25	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,056.2144	2,057.2212	2,056.3711	2,294.2131	2,358.7231	1.547894	1.547156	1.54778	1.394079	1.357898	16	8	1	1.248503	20.216969	14.097357	12.649915	10.539213	8.697994	5.684521	20.216969	14.097357	12.649915	10.539213	8.697994	5.684521	0.697137	0.440542	0.287498	0.184898	0.119151	0.076818	4.154196	250.40805	22.203125	10.543388	9.34716	8.072282	0.57853	0.334333	0.179134	0.099422	59.666668	0	0	0	4	0	0	0	29	32	22	23	4	3	0.75	1.333333	43	-20	0.758621	-1.818182	0.136364	500.75821	40.327595	460.43063	33.795143	64.333031	65.467857	40.327595	9.205164	0	4.298225	0	0	283.33121	0	37.570381	9.441768	0	0	56.248074	58.028893	203.95961	90.395477	37.133846	0	7.98017	0	0	89	{'generated_text': 'The molecule is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a methylamino and a cyclohexyl group, respectively. It is a member of phthalazines, a tertiary amino compound and a member of cyclohexanols.'}
O1C[C@H](NC(=O)c2cc(cc(c2)[C@@H](O)[NH2+][C@H](C\C=C\C1)c1ccccc1)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_93	1	null	7.107905	559.73877	2.2483	4	5	7	41	4	4	4	112.01	88.834	161.04539	74.473	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	3	5	2	12	5	0	1	6	0	0	0	0	2	0	1	0	0	0	0	0	0	0	2	1	1	0	0	0	0	0	0	0	0	0	0	0	14.43	13.5984	9.2042	49.3591	7.8108	0	1.3738	16.8839	0	0	0	0	10.1621	0	6.1238	0	0	0	0	0	0	0	35.380299	18.418699	10.0214	0	0	0	0	0	0	0	0	0	0	0	4.81	2.7197	4.6021	4.1133	1.5622	0	1.3738	2.814	0	0	0	0	5.0811	0	6.1238	0	0	0	0	0	0	0	17.6901	18.418699	10.0214	0	0	0	0	0	0	0	0	0	0	0	206	462	235	452	64	29.125732	1.906977	2.034772	0.185294	6,216	7.580488	36.726414	24	3.388551	0.216555	3,947.8455	181.99269	233.4836	87.5	26,434	38,941	52.5116	12	27,577	59,291	303.21951	221	3,371	225	41.354515	6.378057	2.174426	1,321	621	15.146341	2.456871	24.370813	14.615999	11.30694	7.600739	5.210547	3.208142	0.59441	0.332182	0.191643	0.10412	0.058545	0.03377	4,716.1006	289.27448	5.535635	3,096	0.996545	8	4.222222	2.375	2.306667	1.590278	0.857959	0.796875	0.634677	0.405957	0.241716	0.181818	0.071563	0.037109	0.035487	0.022398	0.012084	0.010485	0.009616	0.007518	0.005494	0.388079	34,641	97.674965	181.99269	122.82295	0	0	21.75	20	61	0	0	0	0	0	37	0	0	0	0	0	0	0	0	0	0	0	0	0	5,292.1904	5,296.5649	5,293.106	6,730.5737	7,080.0366	1.58064	1.579275	1.58036	1.23857	1.17645	20	10	1	1.348028	29.19166	19.795734	17.613138	14.033362	11.097729	7.88639	29.19166	19.795734	17.613138	14.033362	11.097729	7.88639	0.711992	0.449903	0.298528	0.192238	0.124694	0.083015	4.891018	401.39545	33.884296	17.477736	14.101563	14.44441	0.573868	0.327135	0.170642	0.096809	88.833336	0	0	0	3	0	1	0	41	44	30	33	4	1	0.25	4	65	-32	0.731707	-2.133333	0.033333	768.68958	33.786152	734.90344	66.894096	130.95944	111.37412	30.224287	15.588823	0	0	0	0	413.6488	46.843094	17.938335	6.779002	0	0	98.128723	47.941147	165.58939	263.47699	45.889336	0	26.776001	0	49.327576	93	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the amino group of nocardicin G. It is a conjugate acid of a nocardicin G.'}
O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1	BACE_107	0	null	6.823909	451.62241	4.1278	1	1	3	34	4	4	6	36.919998	64.584	136.1082	64.253998	0	1	0	1	1	0	1	1	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	8	0	14	3	0	1	4	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	26.0068	0	58.364498	6.455	0	2.3984	13.156	0	1.828	0	0	5.3875	0	0	0	0	0	0	0	4.8794	0	0	20.255199	0	0	0	0	0	0	0	0	0	0	0	0	0	3.2508	0	4.1689	2.1517	0	2.3984	3.289	0	1.828	0	0	5.3875	0	0	0	0	0	0	0	4.8794	0	0	20.255199	0	0	0	0	0	0	0	0	0	0	0	0	190	351	233	392	62	27.21619	2.15873	2.226601	0.191684	3,212	5.72549	30.656937	30	2.830255	0.193386	12.845233	151.14929	177.54976	70	14,621	20,001	31.110727	11	16,090	29,876	188.94118	130	2,004	142	21.2542	7.416435	1.28628	832	368	10.823529	1.50173	19.904621	13.065725	10.538025	8.839722	6.854676	4.57872	0.58543	0.335019	0.188179	0.107801	0.061754	0.036053	2,406.7856	286.81998	3.81583	37,800	1.005056	5	4.666667	2.465278	1.885	1.461945	0.853878	0.518247	0.359292	0.236566	0.114176	0.128205	0.083333	0.039763	0.029921	0.02358	0.014722	0.009423	0.007045	0.005502	0.003568	0.341493	13,376	86.665215	151.14929	102.17953	0	0	15.5	4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,819.2798	2,820.9648	2,819.5388	3,211.6033	3,318.5427	1.382461	1.381565	1.382324	1.203186	1.162326	14	7	1	1.224194	22.959608	16.760786	14.831282	13.637984	11.813855	8.27273	22.959608	16.760786	14.831282	13.637984	11.813855	7.946267	0.675283	0.429764	0.264844	0.166317	0.106431	0.065133	4.361024	356.23154	24.343195	10.77551	8.258064	7.71501	0.579622	0.361189	0.212834	0.118861	64.583336	0	0	1	5	0	0	0	34	39	32	34	6	4	0.666667	1.5	64	-30	0.941176	-1.875	0.125	573.36816	1.780932	571.58722	40.76767	112.57156	50.582294	0	10.58502	0	0	0	0	358.86157	1.780932	17.938335	0.704958	0	0	120.11996	30.854753	160.18553	209.13971	0	0	7.98017	0	24.663788	107	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a (+)-minovincinine. It is an enantiomer of a (-)-minovincinine(1+).'}
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)Cc1ccccc1	BACE_116	0	null	6.721246	532.6936	3.559	4	3	15	39	2	2	3	95.480003	86.834999	153.5538	71.122002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	3	7	0	13	2	0	2	5	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	0	0	0	0	0	0	0	0	13.5179	19.856701	0	49.6535	2.6062	0	2.8227	12.0575	0	0	0	0	5.0766	0	6.0601	0	0	0	0	0	4.2853	0	17.762899	36.000599	8.0785	0	0	0	0	0	0	0	0	0	0	0	4.506	2.8367	0	3.8195	1.3031	0	1.4114	2.4115	0	0	0	0	5.0766	0	6.0601	0	0	0	0	0	4.2853	0	17.762899	18.000299	8.0785	0	0	0	0	0	0	0	0	0	0	0	188	461	213	446	57	26.928509	1.872	1.994662	0.192705	5,676	7.659919	35.515091	19	3.276718	0.227906	3,652.7534	163.42061	220.42123	83.5	23,428	35,874	51.779091	10	23,691	55,028	291.07693	197	3,669	223	40.112648	6.340447	2.116501	1,174	569	14.589744	2.245891	23.306524	13.814622	9.790061	6.647712	4.618236	2.654712	0.597603	0.336942	0.184718	0.100723	0.058459	0.033604	5,148.6665	223.65036	6.303412	216	1.010826	7	3.777778	2.4375	1.875556	1.270833	0.85551	0.555556	0.526077	0.345	0.280992	0.170732	0.071279	0.042763	0.033492	0.02154	0.01475	0.009921	0.009742	0.006509	0.00551	0.380728	31,358	88.364273	163.42061	117.9911	0	0	21.25	20	76	0	0	0	0	0	54	0	0	0	0	0	0	0	0	0	0	0	0	0	4,831.3809	4,836.209	4,832.1934	6,077.2075	6,404.4351	1.810336	1.808527	1.810039	1.448626	1.376054	19	10	0.9	1.545875	28.036959	18.943422	15.811209	12.946838	10.139088	6.685852	28.036959	18.943422	15.811209	12.946838	10.139088	6.685852	0.718896	0.462035	0.298325	0.196164	0.128343	0.084631	4.828761	355.34641	33.501488	18.519758	15.157895	15.908704	0.556166	0.326821	0.175302	0.096314	86.833336	0	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	743.77429	1.780932	741.99335	82.779388	128.17847	94.147575	9.751966	10.007607	5.065188	0	0	0	413.84409	28.171394	35.876671	7.48396	0	0	89.251427	58.609291	219.85925	232.63275	23.654478	0	23.571255	0	24.663788	116	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of rolapitant. It is a conjugate acid of a rolapitant.'}
Brc1cscc1C[C@H](NC1=[NH+]C(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]	BACE_123	0	null	6.508638	441.76971	1.9965	0	1	5	25	1	1	3	94.370003	58.445999	99.388298	46.263	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	0	2	2	0	5	1	0	2	5	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	0	9.7819	4.5803	0	16.6283	0.3214	0	2.0693	10.5395	0	1.8991	0	0	0	0	5.5755	0	0	0	0	0	0	0	0	0	0	0	14.1837	19.1845	0	0	2.363	0	0	7.7648	4	0	4.8909	2.2901	0	3.3257	0.3214	0	1.0346	2.1079	0	1.8991	0	0	0	0	5.5755	0	0	0	0	0	0	0	0	0	0	0	14.1837	19.1845	0	0	2.363	0	0	7.7648	4	0	134	297.11661	156	295.14816	38	17.106665	1.796407	1.982317	0.241778	1,454	4.846667	23.748882	20	2.43908	0.22296	677.94098	93.047333	118.47496	53.083332	6,194	8,982.0371	18.2528	10	6,244	12,755.403	116.32	81	883	75	27.580103	4.690434	2.799729	461	219	8.76	1.168	13.858989	7.86926	6.827173	4.148108	2.897152	1.865459	0.55436	0.291454	0.170679	0.084655	0.047494	0.025209	1,196.9143	80.010742	3.729949	175	0.874362	7.5	3.333333	2.319444	1.803889	1.291667	0.848209	0.442708	0.363308	0.142199	0.066624	0.277778	0.083333	0.061038	0.050108	0.033991	0.021749	0.014757	0.015138	0.00711	0.013325	0.565002	5,201	56.976048	93.047333	88.98378	0	0	12.486111	2	16	12	0	12	12	0	2	12	0	18	12	0	0	11	3	0	0	0	0	11	1,162.3706	1,199.9231	1,161.6992	1,478.191	1,539.1473	2.078155	2.028818	2.078921	1.640403	1.571253	11	6	0.833333	1.681027	20.043423	13.114846	13.43375	10.515186	8.17043	6.384122	18.189871	11.74882	11.818468	8.73139	6.809112	4.913674	0.727595	0.435142	0.295462	0.178192	0.111625	0.071213	3.515271	210.24057	21.444304	9.039748	9.182596	7.754044	0.601571	0.329732	0.171402	0.105464	58.944443	0	0	1	2	0	0	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	412.73138	30.381344	382.35004	59.641411	27.267641	74.82386	14.757373	7.650058	2.299975	0	0	0	226.29108	43.075066	0	12.023616	15.935058	0	26.907076	73.206116	144.02885	73.387802	10.035862	-5.251353	0	7.05139	12.331894	123	{'generated_text': 'The molecule is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (S)-minocyclohexylcysteine; major species at pH 7.3. It is a tautomer of a (S)-minocyclohexylcysteine.'}
S(CC[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C	BACE_132	0	null	6.229148	487.73929	3.5952	5	4	18	33	4	4	0	132.83	76.832001	137.1319	54.597	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	0	7	9	0	0	6	0	3	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	1	3	0	0	0	0	0	1	0	0	0	0	0	0	35.055199	26.996799	0	0	11.4145	0	5.7622	0	0	0	0	0	0	0	19.1766	0	0	0	0	0	0	0	18.451	55.873299	0	0	0	0	0	3.6365	0	0	0	0	0	0	5.0079	2.9996	0	0	1.9024	0	1.9207	0	0	0	0	0	0	0	6.3922	0	0	0	0	0	0	0	18.451	18.624399	0	0	0	0	0	3.6365	0	0	0	0	0	0	144	326.44446	154	279	42	18.898424	1.609756	1.773011	0.230031	3,644	6.901515	31.036325	9	3.230021	0.242491	345,215	124.41688	177.30252	71.5	13,674	19,159.334	40.683197	9	12,496	24,100.334	220.84848	150	2,338	191	46.379036	6.08765	2.179521	844	447	13.545455	2.137741	21.90827	12.555984	9.927405	5.600754	3.490306	2.308028	0.663887	0.392374	0.248185	0.133351	0.075876	0.044385	3,644	-97.396553	5.955811	1	1.177123	8	3.555556	2	2.08	1.111111	0.857143	0.75	0.493827	0.36	0.264463	0.25	0.088889	0.047619	0.045217	0.021368	0.017857	0.015306	0.010507	0.009	0.007556	0.505763	18,215	68.414642	124.41688	102.67163	183	2	19.694445	18	62	20	0	0	0	0	42	30	0	0	0	0	0	0	0	0	0	0	0	0	3,348.6785	3,403.9026	3,349.1545	4,182.8037	4,362.6094	5.507269	5.430986	5.506452	4.398869	4.210197	18	9	1	5.074707	25.742094	16.1129	13.907106	9.1854	6.435029	5.174676	25.38854	15.509345	13.48033	8.906561	6.201873	4.901322	0.76935	0.484667	0.337008	0.212061	0.134823	0.094256	4.131702	254.60692	33.5	19.660494	16.738062	19.95838	0.553824	0.286783	0.138915	0.085053	76.833336	0	0	0	0	0	0	0	33	32	0	0	0	0	0	0	0	0	0	0	0	771.86176	0	771.86176	128.7184	16.638498	116.05143	0	0	0	0	0	0	510.4534	16.638498	67.373009	6.779002	17.368519	0	66.283707	31.258135	480.70868	23.215767	30.107586	0	32.128838	0	0	132	{'generated_text': 'The molecule is a tripeptide that is L-leucyl-L-alanyl-L-leucyl-L-lysine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has a role as a proteasome inhibitor. It is a tripeptide, an amino aldehyde and a carbamate ester.'}
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C1)C(F)(F)F)N)C	BACE_142	0	null	6.110138	421.3483	2.9529	5	1	4	30	2	2	3	113.39	94.501999	96.6605	43.286999	1	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	6	1	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	4	0	0	0	0	0	0	0	3.5102	0.7921	0	14.7718	-1.2191	2.4969	0.411	4.0071	0	-4.705	0	8.4412	0	0	4.1201	0	9.8577	0	5.7208	4.9939	0	0	0	14.5908	6.3922	0	0	0	64.414803	0	0	0	0	0	0	0	3.5102	0.7921	0	2.462	-1.2191	2.4969	0.2055	0.8014	0	-2.3525	0	8.4412	0	0	4.1201	0	9.8577	0	5.7208	4.9939	0	0	0	14.5908	6.3922	0	0	0	16.103701	0	0	0	0	0	0	0	160	596	187	513	50	19.879253	1.747573	1.93991	0.224285	2,561	5.887356	28.159336	23	2.939572	0.230877	13,177.748	119.45737	153.58246	70.5	10,689	22,589	28.666666	12	10,730	47,276	170.73334	121	1,492	150	68.538376	6.506033	5.966884	737	354	11.8	1.76	15.495904	8.57905	6.768793	4.497603	3.021562	1.689465	0.51653	0.268095	0.141017	0.076231	0.040287	0.020603	2,066	115.81469	4.73022	216	0.804286	10	4.666667	2.8125	2.555556	1.416667	0.875918	0.607639	0.381708	0.254375	0.259973	0.3125	0.097222	0.05625	0.053241	0.030142	0.022459	0.01599	0.012724	0.009421	0.010832	0.60995	11,367	70.016045	119.45737	90.479408	0	0	19.25	72	63	0	167	0	0	0	9	0	52	0	0	0	0	0	0	27	0	0	0	0	2,045.5536	2,049.6763	2,041.8636	2,720.0725	2,926.9204	2.018251	2.014747	2.020868	1.551176	1.451878	15	8	0.875	1.617206	22.104084	14.014006	14.130996	10.617315	8.535411	5.991411	22.104084	14.014006	14.130996	10.617315	8.535411	5.991411	0.736803	0.437938	0.294396	0.179955	0.113805	0.073066	3.888488	267.6839	24.407978	9.719231	8.331165	7.907558	0.604167	0.340707	0.170372	0.100038	94.5	0	0	0	3	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	436.56979	0	436.56979	35.110348	37.363598	93.388649	20.673861	86.158287	10.364537	4.699446	0	17.775217	131.03586	9.751966	30.791382	43.445107	72.33786	0	0	53.205711	77.489082	71.461342	57.934544	0.980913	9.75903	7.691464	1.721394	142	{'generated_text': 'The molecule is a cyclohexyl ester that is the cyanomethyl ester of [(3S)-3-amino-2-cyano-3-oxopropyl]carbamic acid. It is a nitrile, a cyclohexyl ester, an organofluorine compound, a member of pyrroles and a nitrile. It derives from a [(3S)-3-amino-2-cyano-3-oxopropyl]carbamic acid.'}
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1	BACE_153	0	null	5.545155	363.38489	3.883	4	0	4	27	1	1	4	69.730003	63.418999	100.5329	48.327	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	11	0	0	1	6	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	1	0	0	0	0	0	0	0	3.5714	1.646	0	35.994701	0	0	1.1225	9.4243	0	0.1933	0	8.9307	0	0	0	0	0	0	6.3613	4.9311	0	0	0	0	15.1167	0	0	0	16.490101	0	0	0	0	0	0	0	3.5714	1.646	0	3.2722	0	0	1.1225	1.5707	0	0.1933	0	8.9307	0	0	0	0	0	0	6.3613	4.9311	0	0	0	0	7.5584	0	0	0	16.490101	0	0	0	0	0	0	0	146	412	176	415	46	20.166935	1.98773	2.110497	0.222679	1,769	5.039886	25.353413	22	2.699927	0.216083	68.088181	105.9446	131.05746	59	7,743	13,525	22.411522	9	8,065	24,205	131.03703	89	1,135	110	28.16993	6.150856	2.181635	574	265	9.814815	1.451303	14.724198	8.463478	6.250069	4.707799	3.176471	1.864751	0.545341	0.282116	0.14535	0.078463	0.041796	0.02119	1,349.5333	123.50252	3.42635	1,080	0.846348	6	4	2.097222	1.304444	1.121944	0.773832	0.470522	0.301619	0.128125	0.102949	0.2	0.093023	0.045592	0.028988	0.026092	0.020364	0.013443	0.010054	0.006406	0.010295	0.443962	6,637	64.038963	105.9446	82.734283	0	0	14.5	18	37	0	18	0	0	0	7	0	19	0	0	0	0	0	0	0	0	0	0	0	1,362.1666	1,363.2444	1,361.4078	1,626.0898	1,695.3728	1.912203	1.910973	1.912949	1.653959	1.599172	13	7	0.857143	1.483557	18.85516	13.120159	11.756236	10.379391	8.364191	5.974993	18.85516	13.120159	11.756236	10.379391	8.364191	5.64853	0.698339	0.437339	0.273401	0.17299	0.110055	0.068055	3.755799	244.45322	20.223587	8.751362	7.044926	6.55496	0.582496	0.356785	0.19713	0.110835	63.416668	0	0	1	3	0	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	405.00626	0	405.00626	32.383957	79.978546	40.27565	30.425825	18.911983	22.840405	0	0	8.022072	172.1678	19.503931	12.853045	19.148586	17.775217	0	42.899986	50.148827	25.571859	185.07339	14.250296	0	17.781103	0	0	153	{'generated_text': 'The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.'}
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)[C@H](OC)C1)c1cc(ccc1)-c1cccnc1	BACE_154	0	null	5.49485	374.4556	0.8708	3	0	5	28	2	2	4	71.339996	56.084999	106.9644	52.535	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	1	0	12	1	0	1	5	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	7.8224	2.8262	0	45.353901	1.591	0	2.8538	12.9265	0	1.4886	0	10.5253	0	0	0	0	0	0	0	5.9432	0	0	0	0	16.760099	0	0	0	0	0	0	0	0	0	0	0	3.9112	2.8262	0	3.7795	1.591	0	2.8538	2.5853	0	1.4886	0	10.5253	0	0	0	0	0	0	0	5.9432	0	0	0	0	8.38	0	0	0	0	0	0	0	0	0	0	0	150	357	181	376	48	20.860083	1.988166	2.106448	0.218949	1,931	5.108466	26.105637	22	2.686495	0.209972	94.265579	111.78269	137.29358	59.5	8,399	13,348	24.92347	9	8,712	21,764	137.92857	90	1,342	116	18.444983	2.290879	1.726934	591	274	9.785714	1.372449	16.05372	9.248624	6.965147	5.413764	3.692134	2.367233	0.573347	0.298343	0.158299	0.087319	0.046736	0.024918	1,470.1	129.96761	3.125897	1,080	0.895028	6	4	2.201389	1.558333	1.285278	0.724127	0.566893	0.311185	0.161566	0.094684	0.193548	0.090909	0.045862	0.033156	0.027346	0.016457	0.014536	0.009725	0.007025	0.007283	0.438564	7,265	66.764816	111.78269	85.349266	0	0	14.25	18	40	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	1,519.6904	1,520.2789	1,519.8572	1,788.4465	1,848.3331	1.911836	1.911162	1.91166	1.673435	1.628645	13	7	0.857143	1.51404	19.562267	13.658164	11.93462	10.754832	8.681253	6.13121	19.562267	13.658164	11.93462	10.754832	8.681253	5.875467	0.698652	0.440586	0.271241	0.173465	0.109889	0.065283	3.823081	257.39304	21.240376	9.427686	7.33507	7.1517	0.575935	0.357786	0.198372	0.114997	58.583332	0	0	1	3	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	461.4274	5.244615	456.1828	48.630173	79.978546	80.714035	31.595757	9.205164	5.065188	0	0	0	206.23854	19.756201	9.441768	18.09766	0	0	34.319988	53.436314	76.394783	215.36252	20.071724	0.695875	-5.821429	7.340097	12.331894	154	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (S,S)-asenapine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-asenapine. It is an enantiomer of a (R,R)-asenapine(1+).'}
O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1	BACE_157	0	null	5.431799	319.3804	1.6649	1	0	5	24	0	0	3	85.639999	51.001999	89.679001	46.070999	0	1	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	12	0	0	2	4	0	0	0	1	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1.7505	0	42.821499	0	0	3.3705	9.1462	0	0	0	9.237001	0	0	4.8893	0	0	0	0	0	0	3.6336	0	15.6342	0	0	0	0	0	0	0	0	0	0	0	0	0	1.7505	0	3.5685	0	0	1.6852	2.2865	0	0	0	9.237001	0	0	4.8893	0	0	0	0	0	0	3.6336	0	15.6342	0	0	0	0	0	0	0	0	0	0	0	0	122	303	141	323	34	17.394346	1.945946	2.064245	0.239771	1,318	4.775363	23.043766	16	2.439798	0.227858	82.649864	86.326981	112.22612	51	5,627	9,302	19.472221	7	5,679	15,243	109.83334	71	932	78	16.029564	5.175139	1.930035	401	191	7.958334	1.135417	13.145473	7.63052	5.425528	3.70525	2.554929	1.464104	0.547728	0.293482	0.155015	0.082339	0.044823	0.022525	1,096.4	76.226349	2.868668	180	0.880445	4	2.222222	1.597222	0.917222	0.896667	0.51424	0.345522	0.237339	0.11125	0.049383	0.153846	0.063492	0.046977	0.025478	0.024907	0.015125	0.010798	0.009889	0.007946	0.009877	0.358459	4,614	53.163925	86.326981	71.98761	0	0	12.5	19	13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,007.244	1,008.4214	1,007.425	1,281.3253	1,356.0369	2.188066	2.185552	2.187682	1.732977	1.640849	10	5	1	1.672967	16.940947	11.647867	10.335517	7.992186	6.756038	4.442611	16.940947	11.647867	10.335517	7.992186	6.756038	4.139862	0.705873	0.447995	0.2953	0.177604	0.118527	0.068998	3.559392	194.03102	18.781065	9.087347	8.792388	7.111252	0.566716	0.314967	0.184476	0.102621	55	0	0	1	2	0	0	0	24	26	17	17	3	3	1	1	31	-14	0.708333	-1.647059	0.176471	392.37277	10.525093	381.84769	36.075775	102.95997	80.68988	0	3.611739	0	8.59645	0	0	160.43896	-0.300915	17.938335	23.378139	6.521303	0	85.799973	21.072649	8.59645	157.23709	30.107586	0	7.98017	0	34.041992	157	{'generated_text': 'The molecule is a guanidinium ion obtained by protonation of the guanidino group and cytidine ring of guanidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met.'}
Brc1cc(ccc1C#N)COC(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1	BACE_162	0	null	5.203426	427.2713	1.2889	4	2	5	27	2	2	4	95.800003	66.001999	100.1514	46.294998	0	1	0	1	1	1	1	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	3	0	7	1	1	2	5	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	1	0	0	5.8271	0	22.7577	1.0092	2.7327	1.9611	8.6751	0	0.5062	0	0	4.2265	0	4.7011	0	10.13	0	0	0	0	0	0	31.6374	7.8197	0	0	0	0	0	0	0	0	0	4	0	0	1.9424	0	3.2511	1.0092	2.7327	0.9806	1.735	0	0.5062	0	0	4.2265	0	4.7011	0	10.13	0	0	0	0	0	0	15.8187	7.8197	0	0	0	0	0	0	0	0	0	4	0	148	386.06723	180	382.03705	46	19.879253	1.94012	2.088129	0.224285	2,009	5.723647	26.02446	23	2.91139	0.252687	196.77907	102.38468	134.5627	58.25	8,846	14,710.259	24.01646	10	9,310	25,476.297	148.81482	109	1,075	117	34.09042	5.585871	1.995798	691	315	11.666667	1.703704	14.367395	8.628186	6.865971	5.282478	3.386313	2.426153	0.532126	0.287606	0.156045	0.085201	0.045761	0.026088	1,566.7563	143.38167	5.007873	870	0.862819	6.5	4.444445	2.548611	1.553333	0.986667	0.457234	0.306477	0.298068	0.179699	0.13499	0.216667	0.10101	0.055405	0.039829	0.032889	0.01633	0.012259	0.012959	0.007813	0.006428	0.495161	8,871	62.542732	102.38468	89.83551	0	0	13.875	27	53	0	0	0	23	0	14	0	0	0	23	0	0	0	0	0	0	0	0	0	1,646.0762	1,664.6196	1,645.8357	2,166.5537	2,268.7625	1.546168	1.533588	1.546249	1.174519	1.121129	15	8	0.875	1.287349	20.018297	13.608192	12.644728	11.430126	8.946034	6.590377	19.018297	13.030843	11.903146	10.72302	8.210333	5.732002	0.704381	0.434361	0.270526	0.172952	0.11095	0.06906	3.867146	236.31909	21.028315	8.875447	7.51404	6.912434	0.591358	0.366716	0.195726	0.107916	66	0	0	2	2	0	0	0	27	30	19	22	4	1	0.25	4	43	-21	0.703704	-2.210526	0.052632	405.20596	15.337919	389.86807	8.65314	60.206715	102.90596	23.308952	22.396049	0.383005	0	4.684363	0	182.6678	11.532897	35.876671	6.521303	18.28244	0	34.319988	61.663109	31.431614	133.64583	30.607204	0.319971	7.98017	0	33.024784	162	{'generated_text': 'The molecule is an organic cation that is the conjugate acid of cyclodeoxycinnamic acid, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cyclodeoxycinnamic acid.'}
[nH]1c2cc(ccc2cc1)-c1cc(ccc1)CNc1cccnc1N	BACE_168	0	null	5.040958	314.3837	3.1629	1	3	4	24	0	0	4	66.730003	49.168999	99.235901	48.039001	0	1	0	1	0	0	0	1	1	0	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	12	0	0	0	5	2	0	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.2573	0	42.301399	0	0	0	11.0243	4.4218	0	0	9.0572	0	0	5.5416	4.9818	0	0	0	5.6741	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.2573	0	3.5251	0	0	0	2.2049	2.2109	0	0	9.0572	0	0	5.5416	4.9818	0	0	0	5.6741	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	128	290	150	329	35	18.780642	2.117647	2.186991	0.230752	1,476	5.347826	23.661554	19	2.756867	0.264443	12.409674	84.884438	115.07003	50	6,683	10,413	20.25	7	7,216	17,212	123	91	768	76	11.286635	1.871209	1.14736	548	246	10.25	1.666667	13.159874	7.903014	5.769835	4.136832	2.685878	1.573179	0.548328	0.292704	0.155941	0.084425	0.046308	0.024971	1,134.7529	116.09094	4.570151	1,044	0.878113	4	2.666667	1.006944	0.972778	0.572778	0.23356	0.267361	0.171832	0.064691	0.087234	0.148148	0.072072	0.02877	0.034742	0.02203	0.00865	0.01114	0.008592	0.004043	0.006231	0.338187	6,065	53.314873	84.884438	72.408005	0	0	11.5	38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,113.4286	1,114.3469	1,113.5652	1,319.4523	1,376.4	1.64382	1.642553	1.643632	1.403504	1.349567	13	7	0.857143	1.245168	16.35516	11.792827	10.416077	9.055105	6.990198	4.884363	16.35516	11.792827	10.416077	9.055105	6.990198	4.498281	0.681465	0.436771	0.281516	0.184798	0.120521	0.077557	3.785809	194.58849	17.415638	8.131483	8.297143	5.900623	0.577381	0.339757	0.18034	0.097931	49.166668	0	0	1	3	0	0	0	24	27	21	23	4	2	0.5	2	44	-21	0.875	-2	0.095238	364.39532	0	364.39532	6.176333	98.653023	83.661659	21.84379	8.515237	4.684363	4.298225	0	7.026261	129.53645	5.773128	19.632048	9.441768	0	0	42.899986	51.415222	54.233231	133.83025	37.133846	10.035862	0	0	0	168	{'generated_text': 'The molecule is a member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a methyl group at position 2 and a cyano group at position 4. It is a member of tryptamines, a nitrile and a member of indoles. It derives from a tryptamine.'}
O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N	BACE_171	0	null	4.767004	331.41089	4.3457	2	1	3	25	2	2	4	60.91	53.834999	101.1661	47.361	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	7.9087	2.5971	0	33.546398	3.3325	0	0.9033	13.7657	0	0	0	9.0841	0	0	0	0	0	0	0	6.2144	0	2.7509	0	14.7532	0	0	0	0	0	0	0	0	0	0	0	0	3.9543	2.5971	0	3.7274	1.6663	0	0.9033	2.2943	0	0	0	9.0841	0	0	0	0	0	0	0	6.2144	0	2.7509	0	14.7532	0	0	0	0	0	0	0	0	0	0	0	0	138	312	166	342	40	18.610743	1.948052	2.10524	0.231803	1,684	5.613333	24.526476	22	2.888884	0.269134	216.46709	89.986954	122.10263	52.5	7,469	11,556	23.5488	10	7,893	18,550	134.72	100	868	83	18.919859	4.908032	1.761162	601	275	11	1.84	14.437985	8.531705	6.876637	5.017246	3.417577	2.181561	0.577519	0.304704	0.167723	0.092912	0.050258	0.028705	1,236	121.66695	4.418792	648	0.914111	5.5	3.444444	2.013889	1.458889	0.777778	0.479229	0.392397	0.240623	0.125941	0.128048	0.196429	0.090643	0.050347	0.04559	0.027778	0.019968	0.017836	0.012031	0.007408	0.009146	0.468031	7,361	56.004528	89.986954	74.045547	0	0	12.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,308.7142	1,309.2339	1,308.7976	1,435.6692	1,469.6675	1.586923	1.586368	1.586835	1.46618	1.437526	14	7	1	1.241933	17.551678	12.024878	11.315297	9.637432	7.550643	5.099706	17.551678	12.024878	11.315297	9.1986	7.550643	5.008984	0.702067	0.42946	0.275983	0.180365	0.111039	0.067689	3.797013	208.51187	18.367348	8.792244	7.26	6.459608	0.597619	0.355266	0.184129	0.103696	53.833332	1	0	0	3	0	0	0	25	28	21	21	4	4	1	1	38	-17	0.84	-1.619048	0.190476	397.52704	0	397.52704	23.403706	96.977127	47.451828	0	8.904249	0	4.988153	0	0	215.80199	0	30.490465	9.441768	0	0	71.286232	19.33692	128.78011	101.84756	20.071724	9.368159	0	6.904104	0	171	{'generated_text': 'The molecule is a 1,3-dihydro-2H-1,2,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-amino-5-methyl-1,4-benzoquinon-2-yl groups. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a 1,3-dihydro-2H-1,2,4-benzodiazepinone and a member of monofluorobenzenes.'}
[nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1	BACE_186	0	null	4.026872	237.2997	2.6902	1	2	3	18	0	0	3	54.700001	36.834999	73.413101	35.598999	0	1	0	1	0	0	0	1	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	8	0	0	0	3	2	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5.1197	0	28.1576	0	0	0	6.6522	4.5389	0	0	8.8058	0	0	0	4.975	0	0	0	6.0617	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.5598	0	3.5197	0	0	0	2.2174	2.2694	0	0	8.8058	0	0	0	4.975	0	0	0	6.0617	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	94	210	108	236	23	13.810827	2.076923	2.153874	0.269085	671	4.385621	18.33919	14	2.46132	0.290941	9.949874	55.33889	77.328369	37.5	3,039	4,718	11.283951	5	3,193	7,474	74.555557	56	334	42	8.650728	1.671953	1.076556	321	146	8.111111	1.234568	10.05758	6.08573	4.453064	3.117552	1.99361	1.236091	0.558754	0.304287	0.164928	0.091693	0.051118	0.029431	513.16669	46.962437	3.886894	174	0.91286	3.5	1.555556	0.756944	0.750556	0.205	0.178005	0.164045	0.103316	0.07125	0.024691	0.175	0.057613	0.032911	0.04415	0.014643	0.012715	0.011717	0.00861	0.008906	0.006173	0.366265	2,317	37.217171	55.33889	54.009026	0	0	8.75	18	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	517.5238	517.79272	517.56384	577.85657	594.53333	1.803674	1.802834	1.803549	1.635898	1.595721	10	5	1	1.401898	12.372033	8.809663	7.845294	6.426446	4.883859	3.457507	12.372033	8.809663	7.845294	6.426446	4.883859	3.071425	0.687335	0.440483	0.290566	0.189013	0.125227	0.083011	3.2163	125.28233	13.005	5.969822	7.258979	4.313196	0.574603	0.324543	0.173718	0.094946	36.833332	0	0	1	2	0	0	0	18	20	15	17	3	1	0.333333	3	33	-16	0.833333	-2.133333	0.066667	288.32831	0	288.32831	8.328649	72.913025	56.084641	10.921895	4.602582	0	9.286378	0	7.026261	119.16486	5.773128	12.853045	9.441768	0	0	25.739992	47.251221	64.03804	86.097252	27.097986	10.035862	0	0	0	186	{'generated_text': 'The molecule is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.'}
Clc1cc(ccc1)CN1C(=O)[C@](NC1=N)(CC(C)C)C	BACE_195	0	null	3.30103	293.79181	3.3758	2	1	4	20	1	1	2	56.189999	46.862	80.297096	35.131001	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	3	2	0	4	1	0	2	2	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	14.0382	4.6807	0	13.2607	2.2541	0	2.8341	3.8145	0	0.7706	0	0	0	11	5.474	0	0	0	0	0	3.1313	0	0	16.519501	0	0	0	0	0	0	0	0	0	7.4881	0	0	4.6794	2.3403	0	3.3152	2.2541	0	1.4171	1.9073	0	0.7706	0	0	0	11	5.474	0	0	0	0	0	3.1313	0	0	16.519501	0	0	0	0	0	0	0	0	0	7.4881	0	0	104	229.60493	121	239.11111	30	12.829998	1.702128	1.899328	0.279182	813	4.278947	19.618177	15	2.465957	0.250014	541.03235	66.152382	87.550079	42.833332	3,363	4,988.8887	13.73	8	3,210	6,798.3335	81.300003	57	486	52	22.130255	5.552065	1.926761	318	157	7.85	1.265	12.034391	6.747971	5.924903	3.427596	2.593472	1.255112	0.60172	0.321332	0.191126	0.0902	0.05638	0.025615	674.5	28.584364	3.277756	30	0.963996	6.5	2.888889	2.736111	1.107222	0.826944	0.383719	0.315122	0.102545	0.084375	0.024691	0.309524	0.09319	0.091204	0.041008	0.034456	0.018272	0.019695	0.010254	0.014063	0.006173	0.631666	2,663	42.688599	66.152382	60.850929	0	0	10.666667	6	9	0	0	19	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	683.16425	692.14954	683.00085	854.94855	895.32068	2.334982	2.311753	2.335272	1.844234	1.754413	10	5	1	1.974176	15.413849	9.603862	9.667692	7.047957	5.87598	3.65805	14.913849	9.315187	9.259444	6.785769	5.607251	3.292102	0.745692	0.44358	0.298692	0.178573	0.121897	0.074821	3.051203	146.93639	16.820051	6.697563	6.410163	5.632668	0.597262	0.331105	0.18162	0.097404	46.861111	0	0	1	1	0	0	0	20	21	11	11	2	2	1	1	20	-9	0.55	-1.636364	0.181818	375.21814	0	375.21814	47.362129	28.7836	45.990231	0	18.427116	1.91697	0	0	0	232.7381	0	33.719196	6.779002	0.447259	0	64.67852	33.154335	161.49748	37.512234	10.035862	19.414068	7.98017	0	0	195	{'generated_text': 'The molecule is an imidazolidine-2,4-dione that is dehydrohydantoin substituted at position 1 by a 3,5-dimethyl-2-oxocyclohexyl group (the S-enantiomer). It is an imidazolidine-2,4-dione and a tertiary carboxamide. It derives from a dehydrohydantoin.'}
O1CC[NH+](CC1)CC(O)COc1cc(ccc1C)C	BACE_204	0	null	2.69897	266.35599	0.541	3	1	5	19	0	1	2	43.130001	40.000999	73.561699	33.088001	1	1	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	2	6	0	3	1	0	0	3	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	0	0	0	8.6692	16.493601	0	11.6215	1.3236	0	0	7.7208	0	0	0	0	0	0	0	0	0	3	0	0	0	0	15.8932	0	17.427299	0	0	0	0	0	0	0	0	0	0	0	4.3346	2.7489	0	3.8738	1.3236	0	0	2.5736	0	0	0	0	0	0	0	0	0	3	0	0	0	0	15.8932	0	8.7137	0	0	0	0	0	0	0	0	0	0	0	92	223	102	200	24	13.117681	1.868853	1.994522	0.276103	808	4.725146	19.40793	11	2.5048	0.295365	52.69725	57.856819	84.110207	41.5	3,426	5,141	13.207756	5	3,412	7,524	85.052635	63	419	52	16.524498	4.036286	1.75647	349	168	8.842105	1.357341	11.815752	6.943539	5.300276	3.499077	2.305131	1.257363	0.621882	0.347177	0.203857	0.116636	0.065861	0.04056	696	31.008741	4.628848	36	1.041531	4	1.777778	1	0.924444	0.319444	0.26449	0.177083	0.107332	0.08125	0.045302	0.2	0.068376	0.041667	0.048655	0.017747	0.016531	0.012649	0.008256	0.006771	0.006472	0.420651	2,955	37.813927	57.856819	57.985172	0	0	10.75	0	10	0	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	671.57141	672.29169	671.78882	1,023.5529	1,100.793	1.993509	1.991367	1.992852	1.300946	1.209308	11	6	0.833333	1.653818	13.664926	9.147867	8.077848	6.115368	4.660788	2.920898	13.664926	9.147867	8.077848	6.115368	4.660788	2.920898	0.719207	0.457393	0.310686	0.203846	0.133165	0.094223	3.220939	125.39039	15.39	7.695266	8	6.233166	0.568672	0.311416	0.158252	0.089216	40	0	0	0	2	0	0	0	19	20	12	12	2	2	1	1	22	-10	0.631579	-1.666667	0.166667	390.90915	-3.499548	394.40869	57.418674	42.37849	30.524456	9.751966	5.29251	5.065188	0	0	0	240.47786	32.895149	0	0	0	0	17.159994	33.913879	65.744652	200.31023	20.365025	0	8.188327	0	12.331894	204	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol.'}
OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C	BACE_237	1	null	9	890.9762	-4.3611	8	9	29	63	0	9	1	385.95001	192	212.3884	90.276001	1	1	0	1	1	0	1	1	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	0	6	8	0	5	11	0	10	1	0	0	1	1	0	0	6	0	0	0	0	0	0	0	1	7	0	0	3	3	0	0	0	0	0	0	0	0	28.2113	13.2563	0	16.920799	9.0246	0	4.5183	2.0515	0	0	7.8886	9.7705	0	0	33.698002	0	0	0	0	0	0	0	19.020201	130.9561	0	0	43.970501	59.702499	0	0	0	0	0	0	0	0	4.7019	1.657	0	3.3842	0.8204	0	0.4518	2.0515	0	0	7.8886	9.7705	0	0	5.6163	0	0	0	0	0	0	0	19.020201	18.708	0	0	14.6568	19.900801	0	0	0	0	0	0	0	0	296	960	327	781	91	37.339268	1.622318	1.808842	0.16365	22,054	11.292371	52.134575	25	3.895809	0.2103	39,600,000,000,000	314.71695	411.51077	144	86,562	160,905	116.89896	22	84,197	289,816	700.12701	503	12,419	508	150.6456	6.592942	3.29299	2,865	1,449	23	3.396825	36.433357	20.583164	16.290289	9.818808	6.202459	3.909038	0.578307	0.326717	0.19165	0.104455	0.058514	0.032575	21,864	0	11.551884	6	0.980151	17.5	8	4.3125	4.551111	2.951389	1.938775	1.871528	1.358025	0.87125	0.85124	0.277778	0.094118	0.04739	0.045971	0.025443	0.017007	0.016861	0.011707	0.007993	0.008686	0.544267	179,715	148.4059	314.71695	187.00671	0	0	40.5	272	1,244	0	0	0	0	0	1,230	0	0	0	0	0	0	0	0	0	0	0	0	0	20,081.928	20,107.148	20,085.961	26,222.783	27,869.338	3.293382	3.28921	3.292724	2.528064	2.379206	30	15	1	3.012209	48.136734	29.316162	27.556192	18.910973	13.474618	10.352837	48.136734	29.316162	27.556192	18.910973	13.474618	10.352837	0.764075	0.465336	0.324191	0.201181	0.127119	0.086274	6.145474	658.81097	61.015873	31.931072	26.953266	30.925432	0.581652	0.308382	0.146567	0.088244	186	0	0	0	1	0	0	0	63	63	6	6	1	1	1	1	11	-5	0.095238	-1.666667	0.166667	1,218.9095	82.471603	1,136.4379	231.28746	59.538486	378.54166	0	2.646255	0	0	0	0	546.89569	152.92511	145.20039	33.895008	0	0	94.428604	35.979038	435.79358	128.07826	91.244339	8.300141	48.08918	7.98017	36.995682	237	{'generated_text': 'The molecule is a peptide anion that is the conjugate base of adipoyl-gamma-glutamyltyramine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an adipoyl-gamma-glutamyltyramine.'}
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C	BACE_239	1	null	8.958608	701.9162	3.6277	6	5	17	49	0	6	2	182.39	123.917	190.34019	82.236	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	10	2	0	8	8	0	4	4	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	0	0	0	0	0	0	0	0	1	0	0	0	46.306599	5.5659	0	29.153799	12.7146	0	5.7082	7.9173	0	0	0	0	0	0	24.330601	0	0	0	0	0	3.0731	0	18.8384	109.1482	0	0	0	0	0	0	0	0	-2.8857	0	0	0	4.6307	2.783	0	3.6442	1.5893	0	1.4271	1.9793	0	0	0	0	0	0	6.0826	0	0	0	0	0	3.0731	0	18.8384	18.191401	0	0	0	0	0	0	0	0	-2.8857	0	0	0	242	620.02368	274	516.76923	76	29.766764	1.637883	1.835809	0.183288	10,162	8.641156	42.258709	26	3.472508	0.204399	6,230,000,000	230.54698	294.35574	106.16666	40,440	63,675.848	70.659721	19	39,586	97,624.156	414.77551	289	6,163	300	85.553665	6.750581	5.472392	1,662	829	16.918367	2.45731	30.702841	17.428123	14.649137	8.618489	5.440529	3.256842	0.626589	0.348562	0.206326	0.105104	0.056672	0.031316	9,532	167.2661	7.61147	36	1.045687	14.5	6.888889	3.875	3.404445	2.763889	1.510204	1.234375	1.027967	0.815625	0.768697	0.29	0.097027	0.050987	0.042556	0.032138	0.017561	0.015053	0.012691	0.010069	0.00949	0.568082	62,860	116.68712	230.54698	151.28207	0	0	28.527779	86	274	40	0	0	0	0	192	50	0	0	0	0	0	0	0	0	0	0	0	0	8,706.6904	8,847.9404	8,708.0195	11,089.924	11,557.989	2.515302	2.477604	2.514922	1.985084	1.903879	22	11	1	2.158534	37.464451	23.597549	23.661665	16.540854	12.185034	8.340985	37.214451	22.703211	22.250982	15.739989	11.763439	8.049465	0.759479	0.454064	0.313394	0.191951	0.122536	0.077399	5.152302	494.72208	45.656849	21.405081	17.919455	19.944664	0.594363	0.322883	0.155714	0.085771	123.47222	0	0	0	2	0	0	0	49	50	12	12	2	2	1	1	22	-10	0.244898	-1.666667	0.166667	966.41205	0	966.41205	137.32407	85.508636	185.22382	0	7.361351	4.684363	0	0	0	546.30981	16.638498	78.532349	20.337006	33.175568	0	94.428604	65.388145	448.89539	129.11131	40.373608	0	39.531593	0	0	239	{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(isopropyl)valine with the amino group of a molecule of 3-amino-3-(trimethylsulfonyl)propane-1-sulfonic acid. It is a sulfonamide, a member of ureas, a member of benzamides and a tertiary carboxamide.'}
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N	BACE_242	1	null	8.522879	455.53149	2.7325	4	0	4	33	0	2	5	131.03	78.251999	125.0118	58.123001	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	2	0	11	1	1	3	5	0	1	0	1	0	0	0	0	1	0	1	0	2	0	0	2	0	0	0	0	0	0	1	0	0	0	0	0	3.7454	3.6878	0	36.1441	0.7749	3.0007	3.4405	9.2046	0	0.16	0	9.5912	0	0	0	0	10.7122	0	6.9075	0	6.3364	0	0	33.205502	0	0	0	0	0	0	2.5568	0	0	0	0	0	3.7454	1.8439	0	3.2858	0.7749	3.0007	1.1468	1.8409	0	0.16	0	9.5912	0	0	0	0	10.7122	0	6.9075	0	3.1682	0	0	16.6028	0	0	0	0	0	0	2.5568	0	0	0	0	0	184	458.44446	226	473.66666	60	24.561384	1.950739	2.104935	0.201778	3,056	5.787879	30.053144	29	2.912919	0.203182	634.33429	142.95734	171.53078	70.5	13,426	22,086.666	34.400368	13	14,211	38,149	185.21213	123	2,053	154	39.370232	6.256381	2.186634	818	374	11.333333	1.69697	17.933367	10.495288	8.288039	6.356822	4.170233	2.932105	0.543435	0.283656	0.150692	0.080466	0.041702	0.022213	2,293.7012	227.93785	3.730455	5,220	0.850969	7.5	5.111111	2.909722	2.76	1.639722	1.064762	0.739725	0.481017	0.37439	0.242936	0.202703	0.092929	0.048495	0.04678	0.029813	0.020476	0.014795	0.010234	0.00936	0.008676	0.475585	13,037	82.454323	142.95734	103.46413	0	0	16.694445	59	57	24	0	0	0	0	6	11	0	0	0	0	0	0	0	0	0	0	0	0	2,448.8809	2,478.0481	2,449.1531	2,919.3757	3,023.698	1.6559	1.631689	1.655725	1.393596	1.349934	15	8	0.875	1.337324	23.518114	16.378813	15.2025	14.221123	10.919043	9.209832	23.164562	15.924689	14.667426	13.491567	10.301625	7.620769	0.701956	0.430397	0.26668	0.170779	0.103016	0.062465	4.19622	333.95569	25.162222	10.46932	8.259852	7.982769	0.593543	0.368317	0.197536	0.114556	78.25	0	0	2	3	0	0	0	33	37	26	27	5	4	0.8	1.25	50	-23	0.787879	-1.769231	0.153846	482.79163	0	482.79163	37.553699	80.26358	99.829521	7.378686	35.726814	0	1.444944	0	0	220.59436	0	48.729717	10.411777	18.7297	15.935058	42.899986	54.19133	116.7025	135.60637	14.535334	9.378205	15.671634	0	0	242	{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dimethylthio and 4-cyanophenyl groups, respectively. It is a nitrile, a member of pyrazoles and a nitrile.'}
O=C1N(C)C(=[NH2+])NC1(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC	BACE_245	1	null	8.267606	345.4176	2.3763	2	1	3	26	0	1	4	70.82	51.584999	88.786903	45.014	1	1	0	1	1	1	1	1	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	7	1	2	2	4	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	7.8857	3.1837	0	25.084	2.2495	8.6662	4.4247	9.0966	0	0.8344	0	0	0	0	6.0958	0	0	0	0	5.9148	3.6506	0	0	16.821301	0	0	0	0	0	0	0	0	0	0	0	0	3.9428	3.1837	0	3.5834	2.2495	4.3331	2.2123	2.2742	0	0.8344	0	0	0	0	6.0958	0	0	0	0	5.9148	3.6506	0	0	16.821301	0	0	0	0	0	0	0	0	0	0	0	0	144	337	178	369	47	19.186106	1.937888	2.091595	0.2283	1,602	4.929231	24.510063	23	2.67624	0.220446	171.65663	100.36414	124.65393	55	7,018	11,090	19.923077	10	7,265	17,876	123.23077	87	942	106	22.401613	6.038671	2.010807	537	247	9.5	1.461538	14.913041	8.734863	6.874792	5.319025	3.74391	2.365012	0.573579	0.301202	0.159879	0.085791	0.047391	0.02543	1,259.4	119.45321	3.597554	540	0.903607	6	3.722222	2.638889	1.647222	1.042222	0.569796	0.406321	0.260031	0.200633	0.114278	0.206897	0.093056	0.056147	0.036605	0.026056	0.017806	0.014511	0.010835	0.01056	0.009523	0.472471	5,934	61.295914	100.36414	77.715233	0	0	13	30	17	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,270.2798	1,270.9087	1,270.3796	1,422.1827	1,463.0314	1.847988	1.847142	1.847855	1.670419	1.629434	12	6	1	1.473048	18.31119	12.557715	11.420841	10.350671	8.356937	5.892519	18.31119	12.557715	11.420841	9.775756	8.356937	5.650868	0.704277	0.433025	0.265601	0.165691	0.105784	0.064953	3.665725	234.02217	19.322235	9	5.997284	6.688466	0.588715	0.371151	0.20975	0.117034	57.083332	1	0	1	2	0	0	0	26	29	20	20	4	4	1	1	36	-16	0.769231	-1.6	0.2	417.33206	43.350235	373.98181	42.25322	37.07856	91.584236	26.293152	8.026263	0	0	28.375778	0	183.72086	0	27.380104	17.304094	0	14.485274	25.739992	38.396069	158.11707	89.672859	4.214434	0	7.98017	0	34.041992	245	{'generated_text': 'The molecule is an organic cation obtained by protonation of the piperidine nitrogen of erlotinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an erlotinib.'}
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)(O)C[NH2+]C1CCOCC1)C	BACE_248	1	null	7.886056	571.70819	0.0966	5	4	9	40	0	2	5	146.09	95.001999	149.3752	68.083	1	1	0	1	1	0	1	1	1	1	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	1	0	0	0	2	9	0	8	2	0	1	4	2	1	0	0	1	0	1	0	0	0	0	0	1	1	2	3	1	0	0	0	0	0	0	0	1	0	0	0	8.5387	22.4454	0	30.3335	3.2305	0	1.0857	9.0225	4.6191	-0.4835	0	0	5.1593	0	5.8937	0	0	0	0	0	3.1563	4.0421	35.556599	52.544102	8.8733	0	0	0	0	0	0	0	-2.7592	0	0	0	4.2693	2.4939	0	3.7917	1.6153	0	1.0857	2.2556	2.3095	-0.4835	0	0	5.1593	0	5.8937	0	0	0	0	0	3.1563	4.0421	17.778299	17.5147	8.8733	0	0	0	0	0	0	0	-2.7592	0	0	0	218	525.02368	260	455.92307	72	28.720268	1.889764	2.050342	0.186597	5,255	6.737179	35.313686	32	2.918054	0.193158	9,298.9121	185.00601	222.09935	86.666664	22,798	34,907.309	42.650002	15	24,124	56,311	262.75	183	3,190	200	63.313145	6.759927	5.337157	1,051	484	12.1	1.805	23.343769	14.506623	11.623208	8.832295	6.00965	4.057434	0.583594	0.329696	0.178819	0.102701	0.055645	0.02919	4,346.3823	359.81689	4.986796	6,840	0.989088	10	5.555556	3.416667	3.416667	2.288333	1.438413	0.833369	0.728891	0.615324	0.376604	0.227273	0.08547	0.047454	0.050245	0.03223	0.020549	0.013021	0.012148	0.009323	0.005884	0.497713	25,327	100.85065	185.00601	128.34438	0	0	21.777779	36	152	22	0	0	0	0	122	40	0	0	0	0	0	0	0	0	0	0	0	0	4,281.6948	4,386.1636	4,282.3887	5,617.2578	5,839.7021	1.602841	1.567	1.602586	1.233862	1.186292	15	8	0.875	1.306683	28.742989	19.9076	19.644485	16.400846	12.414673	10.033159	28.492989	19.086485	18.297525	15.283142	11.642796	8.999274	0.712325	0.433784	0.2815	0.177711	0.107804	0.067159	4.679757	422.49814	31.910175	13.646961	10.574911	10.886923	0.595952	0.348408	0.177169	0.10829	94.555557	0	0	1	3	1	0	0	40	44	25	28	5	2	0.4	2.5	54	-26	0.625	-2.08	0.08	690.36877	1.780932	688.58783	78.582687	93.567139	131.26793	8.43436	9.30547	4.684363	4.298225	0	0	360.22858	44.761246	17.938335	6.779002	33.175568	0	42.899986	41.086876	244.83191	195.92406	16.727392	0	21.580582	0	24.663788	248	{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of azumolene. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an azumolene.'}
Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F	BACE_253	1	null	7.58336	432.4205	1.8608	3	0	4	32	0	1	5	78.660004	80.585999	111.7581	55.901001	0	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	13	1	0	1	8	0	1	0	1	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	40.300499	-1.9676	0	1.8482	12.3876	0	0.38	0	9.7158	0	0	0	0	0	0	0	16.09	0	0	0	0	0	0	0	0	49.958801	0	0	0	0	0	0	0	0	0	0	3.1	-1.9676	0	1.8482	1.5484	0	0.38	0	9.7158	0	0	0	0	0	0	0	5.3633	0	0	0	0	0	0	0	0	16.652901	0	0	0	0	0	0	0	178	533	219	510	60	24.15592	1.989637	2.12734	0.203464	2,574	5.189516	28.764017	28	2.62712	0.184197	278.52289	140.84671	161.8873	71	11,350	21,079	27.625	12	11,993	40,890	160.875	102	1,884	134	47.220192	6.778042	4.088416	661	302	9.4375	1.3125	16.635788	9.809463	7.429108	5.636293	4.120327	2.575712	0.519868	0.272485	0.140172	0.073199	0.038871	0.019967	1,942.6034	198.73813	2.936568	6,264	0.817455	6.5	4.666667	3.513889	1.927222	1.535278	1.134059	0.769168	0.408683	0.255316	0.111315	0.180556	0.08805	0.058565	0.030591	0.024369	0.018291	0.013735	0.009082	0.008236	0.006548	0.431475	9,634	81.513878	140.84671	97.739021	0	0	17.5	68	0	0	114	0	0	0	0	0	0	0	0	0	0	0	0	20	0	0	0	0	1,995.1904	1,997.655	1,992.0791	2,299.1416	2,404.5933	1.864842	1.863073	1.866886	1.66345	1.606587	12	6	1	1.4568	22.294317	15.502874	14.275136	12.528213	10.941495	7.824813	22.294317	15.502874	14.275136	12.528213	10.941495	7.624829	0.696697	0.430635	0.269342	0.162704	0.103222	0.061491	4.018799	330.00519	23.560057	9.825295	7.163433	7.233891	0.589008	0.361912	0.209193	0.121974	83.083336	0	0	1	4	0	0	0	32	36	27	28	5	4	0.8	1.25	52	-24	0.84375	-1.777778	0.148148	436.87369	5.244615	431.62909	18.09766	75.411308	110.82893	32.765686	14.208967	18.943968	41.025097	0	17.775217	107.81685	0	9.441768	90.793358	0	0	42.899986	36.276318	42.660778	129.14587	68.080994	0	-6.106466	11.34919	12.331894	253	{'generated_text': 'The molecule is a guanidinium ion that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is a conjugate acid of a paroxetine.'}
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C	BACE_259	1	null	6.568636	323.38889	2.6677	3	0	3	24	0	1	3	67.919998	54.251999	93.219101	43.051998	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	3	1	0	8	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	11.7731	1.9017	0	29.022301	0	0	2.7722	9.0913	0	0.6126	0	9.4296	0	0	0	0	0	0	6.8512	0	2.9731	0	0	15.7197	7.6618	0	0	0	0	0	0	0	0	0	0	0	3.9244	1.9017	0	3.6278	0	0	1.3861	2.2728	0	0.6126	0	9.4296	0	0	0	0	0	0	6.8512	0	2.9731	0	0	15.7197	7.6618	0	0	0	0	0	0	0	0	0	0	0	128	322	152	335	41	16.701199	1.834395	2.00548	0.244696	1,327	4.807971	23.015654	19	2.669372	0.234124	391.22372	87.866447	112.49525	51.5	5,666	9,301	17.8125	9	5,704	15,106	110.58334	79	758	82	21.125967	5.180422	1.900245	470	223	9.291667	1.399306	14.114183	7.796654	6.186149	4.462051	2.911178	1.686791	0.588091	0.299871	0.162793	0.089241	0.046209	0.025951	1,009.3333	70.173103	3.517544	216	0.899614	6.5	3.777778	2.0625	1.657778	1.013889	0.428571	0.442708	0.266314	0.15	0.119682	0.25	0.099415	0.050305	0.046049	0.031684	0.015306	0.018446	0.013316	0.01	0.011968	0.534522	4,839	54.583096	87.866447	71.538315	0	0	12.75	6	38	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	0	0	1,051.3512	1,051.9208	1,051.4752	1,247.0609	1,294.0027	2.071879	2.070889	2.071673	1.799149	1.744677	12	6	1	1.643866	17.319626	11.425671	10.700531	9.139467	7.240607	4.650216	17.319626	11.425671	10.700531	9.139467	7.240607	4.650216	0.721651	0.439449	0.281593	0.182789	0.11493	0.071542	3.445332	199.05762	18.781065	7.709141	6.046401	6.032745	0.5938	0.358416	0.181976	0.099209	54.25	0	0	0	3	0	0	0	24	26	18	18	3	3	1	1	33	-15	0.75	-1.666667	0.166667	408.96573	0	408.96573	52.781723	63.103588	45.990231	9.751966	16.265728	5.065188	0	0	0	216.00732	9.751966	40.498199	0	0.447259	0	42.899986	42.604626	112.67091	122.6627	20.071724	9.378205	7.98017	0	0	259	{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N,N-dimethylcarbamoyl, methyl, and hydroxy groups, respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a carbamate ester, a tertiary alcohol and a member of guanidines.'}
s1cc(cc1)-c1cc2c(nc(N)cc2)cc1	BACE_268	1	null	4.411168	226.29691	2.6273	1	1	1	16	0	0	3	67.150002	33.167999	67.216698	33.512001	0	0	0	1	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	8	0	0	0	3	2	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	25.906099	0	0	0	5.7066	3.7246	0	0	8.4444	0	0	0	0	0	0	0	5.519	0	0	0	0	0	0	0	0	0	0	2.4486	0	0	0	0	0	0	0	0	3.2383	0	0	0	1.9022	1.8623	0	0	8.4444	0	0	0	0	0	0	0	5.519	0	0	0	0	0	0	0	0	0	0	2.4486	0	0	0	0	0	86	186.44444	101	211	22	12.424533	2.086957	2.173923	0.2837	435	3.625	16.010496	14	2.311278	0.268419	8.774964	48.522221	63.641518	33	2,005	3,005.6667	9.171875	5	2,077	4,436.3335	54.375	42	198	34	7.037789	1.647071	1.101127	243	110	6.875	1.265625	8.551615	5.016695	3.655622	2.565243	1.592496	0.995718	0.534476	0.278705	0.146225	0.077735	0.040833	0.021646	290.85715	29.756153	2.277725	175	0.836116	3	1.777778	0.527778	0.916667	0.291667	0.16	0.105938	0.058949	0.024691	0	0.166667	0.071111	0.02399	0.050926	0.020833	0.016	0.015134	0.014737	0.012346	0	0.391744	1,255	33.615078	48.522221	52.655922	0	0	7.444445	2	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	301.34525	307.70892	301.35394	327.49158	329.47815	2.275159	2.236739	2.275099	2.119071	2.108293	9	5	0.8	1.578788	11.311373	8.3265	7.553944	6.496805	4.747618	4.210979	10.957819	7.8265	7.056053	5.982286	4.439746	3.11304	0.684864	0.434806	0.282242	0.181281	0.11384	0.075928	2.929851	111.77782	11.582542	5.011726	5.606667	3.628033	0.580357	0.336797	0.184303	0.106896	33.166668	0	0	1	2	0	0	0	16	18	15	16	3	2	0.666667	1.5	30	-14	0.9375	-1.866667	0.133333	227.82967	19.116322	208.71335	0	47.173035	51.037804	33.873695	3.912654	0	4.298225	0	7.026261	80.507996	0	12.853045	9.441768	15.935058	0	8.579997	61.570015	1.956327	90.395477	27.097986	0	0	0	0	268	{'generated_text': 'The molecule is a member of the class of thiopyranopyrroles that is 1,2,3,4-tetrahydrothiopyrano[2,3-b]pyrrole substituted by methyl groups at positions 2 and 3 and a cyclopropyl group at position 5. It is a fungicide used for the control of rice blast. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a thiopyranopyrrole, an organic sulfide and a member of cyclopropanes.'}
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3C)CC2)c(OC(C)C)c(OC)c1	BACE_269	1	null	4.130768	541.0799	1.5249	5	2	10	36	0	1	3	129.77	87.696999	137.509	61.948002	1	1	0	1	1	0	1	1	0	0	0	1	0	0	1	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	1	0	0	4	6	0	5	2	0	1	7	0	0	0	1	0	0	1	0	0	1	0	0	0	0	0	3	3	0	0	0	0	0	0	0	1	1	0	0	17.0921	16.99	0	16.5238	3.6831	0	1.36	14.1326	0	0	0	8.3234	0	0	5.9623	0	0	3	0	0	0	0	0	45.730099	26.221701	0	0	0	0	0	0	0	-3.2209	8.448	0	0	4.273	2.8317	0	3.3048	1.8415	0	1.36	2.0189	0	0	0	8.3234	0	0	5.9623	0	0	3	0	0	0	0	0	15.2434	8.7406	0	0	0	0	0	0	0	-3.2209	8.448	0	0	184	476.6286	210	389.03418	55	23.868237	1.763265	1.940618	0.204687	4,992	7.92381	33.762062	23	3.218846	0.263807	54,749.984	145.35971	201.85483	78.5	20,662	32,729.598	45.074074	13	20,904	52,090.461	277.33334	208	2,496	172	50.467052	5.451569	5.419862	1,143	552	15.333333	2.518518	21.396004	12.44763	9.863976	6.335424	4.484202	2.709773	0.594333	0.327569	0.182666	0.098991	0.056053	0.031509	4,115.6665	193.28073	7.261642	216	0.982708	10.5	4.222222	2.5625	2.72	1.423611	0.931429	0.550347	0.423028	0.285	0.280788	0.276316	0.078189	0.046591	0.051321	0.026861	0.020698	0.013759	0.012087	0.008636	0.010028	0.534457	30,118	81.729042	145.35971	119.54136	0	0	20.444445	26	142	21	0	32	0	0	152	48	0	68	0	0	0	17	0	0	0	0	0	0	3,986.3694	4,108.4604	3,986.9622	5,995.376	6,344.1782	1.706911	1.666575	1.706604	1.149479	1.083365	19	10	0.9	1.383174	27.207455	18.13876	18.247816	12.808424	10.355478	7.772624	26.457455	16.955748	16.452431	11.829255	9.524834	6.960915	0.734929	0.446204	0.304675	0.184832	0.11906	0.080941	4.556689	320.08167	31.483093	14.547291	13.251471	12.722047	0.589749	0.321056	0.166993	0.100846	87.25	0	0	0	3	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	657.94208	-3.499548	661.44165	94.527107	42.826706	102.15342	29.255896	5.29251	18.275114	0	0	0	365.61136	25.756348	24.717337	11.785924	33.795429	0	26.907076	76.178375	180.16478	205.4315	52.966534	-0.07328	7.98017	0	12.331894	269	{'generated_text': 'The molecule is an organic cation obtained by protonation of the tertiary amino group of alosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alosetron.'}
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C	BACE_329	1	null	8.30103	555.7088	0.4865	4	3	9	39	0	3	5	125.86	89.084999	147.9079	67.445999	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	1	0	0	0	2	9	0	8	3	0	1	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	3	1	0	0	0	0	0	0	0	1	0	0	0	8.616	23.8855	0	31.044001	5.2361	0	1.2742	9.457	4.7467	0	0	0	5.4451	0	6.1594	0	0	0	0	0	3.2091	4.0948	18.0492	52.564899	8.9221	0	0	0	0	0	0	0	-2.7078	0	0	0	4.308	2.6539	0	3.8805	1.7454	0	1.2742	2.3642	2.3733	0	0	0	5.4451	0	6.1594	0	0	0	0	0	3.2091	4.0948	18.0492	17.521601	8.9221	0	0	0	0	0	0	0	-2.7078	0	0	0	210	493.02368	250	425.92307	69	28.432585	1.925926	2.073091	0.187539	5,014	6.766532	34.742134	30	2.919894	0.199374	3,812.6582	176.55403	215.69051	83.666664	21,823	32,686.924	41.919788	14	23,167	51,738.848	257.1282	179	3,047	197	53.649502	6.728816	5.282908	1,032	474	12.153846	1.798817	22.973906	14.416962	11.39749	8.724936	6.004982	4.018961	0.589074	0.335278	0.18383	0.10512	0.05719	0.030218	4,134.3159	350.6218	5.036688	6,840	1.005835	8.5	4.888889	3.041667	2.936667	1.955	1.234331	0.692744	0.616276	0.490633	0.356604	0.197674	0.078853	0.044082	0.045179	0.030077	0.019286	0.011546	0.010812	0.008043	0.006044	0.445553	24,333	96.936729	176.55403	125.98194	0	0	20.777779	36	130	22	0	0	0	0	88	31	0	0	0	0	0	0	0	0	0	0	0	0	4,083.6042	4,184.957	4,084.2417	5,322.165	5,525.6177	1.565671	1.529795	1.56543	1.211328	1.165959	15	8	0.875	1.274532	27.820339	19.584303	18.73502	15.970209	12.249798	9.711303	27.570339	18.763189	17.38806	14.852505	11.477921	8.677419	0.706932	0.436353	0.280453	0.178946	0.109314	0.067792	4.685537	403.08749	30.941406	13.86	10.618834	10.996099	0.588614	0.347353	0.180792	0.108056	88.638885	0	0	1	3	1	0	0	39	43	25	30	5	0	0	0	60	-30	0.641026	-2.4	0	679.96783	13.409775	666.55804	79.563606	76.928642	123.0796	22.550739	6.659215	0	0	0	0	371.18604	28.122749	17.938335	6.779002	33.175568	0	42.899986	41.086876	256.39438	195.31905	17.708305	0	15.87979	0	24.663788	329	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.'}
s1cncc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_336	1	null	8.283997	579.77319	2.6519	6	3	12	41	0	3	5	138.42	86.500999	159.5894	72.042	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	4	8	0	8	3	0	1	6	0	2	0	0	1	0	1	0	0	0	0	2	0	0	1	1	2	0	0	0	0	0	1	0	0	0	0	0	19.661501	23.151699	0	30.9541	5.0637	0	1.4465	16.2444	0	3.6132	0	0	5.5771	0	6.1326	0	0	0	0	13.1993	0	0	18.444201	17.4196	18.1136	0	0	0	0	0	2.6007	0	0	0	0	0	4.9154	2.894	0	3.8693	1.6879	0	1.4465	2.7074	0	1.8066	0	0	5.5771	0	6.1326	0	0	0	0	6.5997	0	0	18.444201	17.4196	9.0568	0	0	0	0	0	2.6007	0	0	0	0	0	220	487.44446	256	478.66666	61	29.701097	1.921875	2.063528	0.183491	6,057	7.386585	36.482201	31	3.039611	0.207251	5,329.4448	183.49689	232.45326	88	26,162	38,071	47.840572	14	27,636	58,012.668	295.46341	206	3,668	192	40.83086	5.565686	2.099797	1,201	555	13.536586	1.814396	24.55969	14.583476	12.840584	7.556763	5.982196	3.997377	0.599017	0.324077	0.197547	0.096882	0.057521	0.031979	5,201.2808	420.56161	5.967331	4,200	0.972232	11	4	3.152778	2.543333	1.305556	1.297143	0.849809	0.714538	0.580316	0.423432	0.244444	0.063492	0.051685	0.039128	0.019781	0.02059	0.013074	0.011165	0.008928	0.006616	0.472287	31,910	99.127815	183.49689	127.24859	0	0	21.444445	48	110	31	0	0	0	0	42	40	0	0	0	0	0	0	0	0	0	0	0	0	5,242.6191	5,288.3965	5,243.2603	6,323.5474	6,565.1299	1.395019	1.384454	1.394849	1.162254	1.120106	17	9	0.888889	1.213804	29.390512	20.081997	19.490194	14.428802	12.037484	9.683618	29.036959	19.627872	18.906891	13.747616	11.218113	8.559303	0.708219	0.436175	0.290875	0.176251	0.112181	0.071328	4.946498	416.74887	32.880268	15.671183	15.871802	12.567626	0.586382	0.319768	0.176178	0.099731	86.5	0	1	1	3	0	0	0	41	45	24	26	5	3	0.6	1.666667	49	-23	0.585366	-1.916667	0.125	739.39679	1.780932	737.61591	93.216339	57.120258	129.98073	31.595757	9.895092	0	0.755016	0	7.407086	409.42654	38.175629	34.159103	9.441768	0	15.935058	65.23716	30.242207	280.65552	182.00319	35.307796	7.407086	16.168497	0	24.663788	336	{'generated_text': 'The molecule is an organic cation that is the conjugate acid of ethyl sulfide, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an ethyl sulfide.'}
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2cccnc2)C1	BACE_342	1	null	8.229148	692.815	2.4487	6	4	15	50	0	7	5	137.47	123.084	181.62041	82.420998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	3	8	0	12	6	0	3	5	0	1	0	0	1	0	2	0	0	0	0	1	1	0	1	3	1	0	0	0	2	0	0	0	0	0	0	0	14.0562	21.4909	0	41.658401	8.6121	0	4.8512	7.8914	0	0.7243	0	0	5.0633	0	12.6904	0	0	0	0	6.0399	4.3128	0	18.944201	58.585098	9.4323	0	0	0	36.816898	0	0	0	0	0	0	0	4.6854	2.6864	0	3.4715	1.4354	0	1.6171	1.5783	0	0.7243	0	0	5.0633	0	6.3452	0	0	0	0	6.0399	4.3128	0	18.944201	19.5284	9.4323	0	0	0	18.4084	0	0	0	0	0	0	0	260	699	305	644	80	35.194157	1.869159	2.021588	0.168564	9,712	7.928163	42.275913	33	3.207727	0.179729	307,329.41	247.92859	297.04779	110.5	41,179	67,951	67.4384	17	42,938	116,054	388.48001	259	6,474	318	86.070923	7.435581	2.46258	1,508	711	14.22	2.1176	28.857073	17.458426	13.637496	10.200872	6.809989	4.620398	0.577141	0.323304	0.179441	0.103039	0.056281	0.033481	8,566.833	572.67151	5.332474	5,400	0.969913	12	5.777778	4.604167	3.095556	2.2375	1.436825	1.39594	0.902274	0.937531	0.65616	0.222222	0.076023	0.057552	0.036852	0.025718	0.016144	0.0141	0.008846	0.009375	0.006433	0.466834	53,330	125.68399	247.92859	151.03812	0	0	28.25	75	167	0	96	0	0	0	80	0	100	0	0	0	0	0	0	4	0	0	0	0	8,562.4824	8,572.5752	8,560.6631	11,159.535	11,837.32	1.508469	1.506731	1.508635	1.165456	1.100703	18	9	1	1.339482	35.837925	23.98324	21.907131	17.835234	14.291512	10.036111	35.837925	23.98324	21.907131	17.835234	14.291512	9.394285	0.716758	0.444134	0.288252	0.180154	0.118112	0.073393	5.380494	555.25519	41.054241	19.463524	16.844521	15.981205	0.581833	0.338808	0.186712	0.101044	123.08334	0	0	2	3	0	0	0	50	54	28	28	5	5	1	1	51	-23	0.56	-1.642857	0.178571	882.52368	1.780932	880.74274	87.809677	96.902084	161.64543	31.595757	5.29251	16.425537	0	0	35.550434	447.30228	28.171394	70.035774	43.034393	0	0	67.9608	55.432873	314.97437	211.19759	34.923889	7.98017	24.148668	0	24.663788	342	{'generated_text': 'The molecule is a peptide cation obtained by protonation of the secondary amino group of rolapitant. It is a conjugate acid of a rolapitant.'}
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)CC	BACE_361	1	null	8.154902	567.76251	3.1899	3	3	10	40	0	3	5	116.63	88.584999	154.8098	70.478996	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	1	0	0	0	2	11	0	8	3	0	1	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	0	1	0	0	0	9.2301	32.607101	0	31.7176	5.6719	0	1.3771	10.054	4.9572	0	0	0	5.6625	0	6.3081	0	0	0	0	0	3.5074	4.0108	18.342899	54.087898	0	0	0	0	0	0	0	0	-2.6627	0	0	0	4.6151	2.9643	0	3.9647	1.8906	0	1.3771	2.5135	2.4786	0	0	0	5.6625	0	6.3081	0	0	0	0	0	3.5074	4.0108	18.342899	18.029301	0	0	0	0	0	0	0	0	-2.6627	0	0	0	214	465.02368	255	416.92307	71	29.125732	1.927711	2.071231	0.185294	5,323	6.824359	35.39674	30	2.912014	0.195812	3,970.6238	183.60118	222.59726	84.666664	23,073	32,688.385	43.307499	14	24,412	48,530.691	266.14999	185	3,246	206	51.39801	6.836131	5.325524	1,061	489	12.225	1.825	23.97987	15.415732	12.016866	9.267666	6.789733	4.30454	0.599497	0.350358	0.190744	0.109031	0.061725	0.03142	4,399.1455	364.18491	5.059478	6,840	1.051073	8.5	4.888889	3.291667	2.936667	2.062778	1.370703	0.723994	0.616276	0.510633	0.356604	0.193182	0.077601	0.046362	0.041952	0.029895	0.020157	0.011492	0.010445	0.008105	0.005752	0.439192	25,989	99.966492	183.60118	128.12543	0	0	20.777779	37	90	20	0	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	0	0	4,364.6294	4,469.9497	4,365.2534	5,588.8428	5,787.0742	1.579709	1.543729	1.579481	1.236967	1.19278	15	8	0.875	1.291233	28.527445	20.122307	18.918812	16.043362	13.213068	9.942124	28.277445	19.301193	17.614124	14.938039	12.186035	8.869412	0.706936	0.438663	0.279589	0.175742	0.110782	0.067193	4.728985	418.69052	31.910175	14.52015	10.872781	11.583513	0.583274	0.348188	0.189241	0.109189	88.138885	0	0	1	3	1	0	0	40	44	25	30	5	0	0	0	60	-30	0.625	-2.4	0	717.91626	1.780932	716.13531	83.686501	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	415.01581	18.118513	17.938335	6.779002	33.175568	0	67.9608	48.578602	302.69955	164.41399	17.478146	0.230159	15.87979	0	24.663788	361	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.'}
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_372	1	null	8.096911	505.66501	2.7398	3	3	8	35	0	4	3	108.46	86.834999	134.9202	60.931999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	5	5	0	6	3	0	1	6	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	3	0	0	0	0	1	0	0	0	1	0	0	0	23.1506	11.5881	0	24.5147	4.1457	0	0.9635	13.5626	0	1.8113	0	0	5.0765	0	4.7607	0	0	0	0	0	0	0	17.802999	50.872002	0	0	0	0	19.312099	0	0	0	-2.3456	0	0	0	4.6301	2.3176	0	4.0858	1.3819	0	0.9635	2.2604	0	1.8113	0	0	5.0765	0	4.7607	0	0	0	0	0	0	0	17.802999	16.9573	0	0	0	0	19.312099	0	0	0	-2.3456	0	0	0	184	441.02368	212	356.46155	56	22.769625	1.721312	1.916615	0.209567	4,068	6.836975	32.227455	25	3.109191	0.229583	82,084.953	145.83308	189.99643	75.166664	16,763	25,995.846	40.122448	14	16,783	39,934.152	232.45714	165	2,361	156	57.480537	6.768212	5.113435	951	461	13.171429	2.23347	21.566067	12.855483	11.520612	7.366252	5.555522	3.580095	0.616173	0.347445	0.209466	0.113327	0.066137	0.039342	3,364	162.3714	5.58984	216	1.042337	11.5	4.444445	3.4375	3.04	1.506944	0.996735	0.809028	0.711262	0.458125	0.289154	0.310811	0.080808	0.061384	0.055273	0.027906	0.021207	0.016855	0.014818	0.010654	0.007815	0.599716	20,694	81.991196	145.83308	110.1337	0	0	19.527779	9	50	11	11	0	0	0	44	16	28	0	0	0	7	0	0	0	0	0	0	0	3,401.4077	3,473.6602	3,400.5259	4,071.2026	4,183.3252	1.887325	1.843133	1.887685	1.590333	1.553502	17	9	0.888889	1.584612	26.215891	17.139397	17.923046	12.466355	10.66553	8.136304	25.965891	16.285845	16.636816	11.651581	9.635501	7.210761	0.741883	0.440158	0.302488	0.179255	0.114708	0.079239	4.286633	323.8316	29.989216	12.530725	11.378344	10.73676	0.600884	0.325505	0.170032	0.101773	86.388885	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	651.56403	1.780932	649.78308	80.198685	58.65733	102.60191	0	10.58502	10.364537	0	0	17.775217	371.38132	18.41943	17.938335	58.091949	0	0	75.542885	25.879009	252.32367	136.07368	26.462772	0	16.168497	0	24.663788	372	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.'}
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)CCc1ccccc1)Cc1ccccc1	BACE_425	1	null	7.958607	641.81952	3.7577	5	4	17	47	0	4	5	124.58	103.251	176.99429	82.021004	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	2	9	0	14	4	0	3	4	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	0	7.8887	26.226601	0	56.056599	6.8762	0	5.243	11.2449	0	0.8817	0	0	5.2396	0	12.8939	0	0	0	0	0	4.42	0	18.690001	57.920898	8.2467	0	0	0	0	0	0	0	0	0	0	0	3.9444	2.9141	0	4.004	1.719	0	1.7477	2.8112	0	0.8817	0	0	5.2396	0	6.4469	0	0	0	0	0	4.42	0	18.690001	19.306999	8.2467	0	0	0	0	0	0	0	0	0	0	0	242	567	281	549	71	33.977764	1.938144	2.060464	0.171555	8,581	7.93802	40.594547	30	3.222187	0.192404	4,138.7524	221.79921	276.27954	101	36,722	55,880	64.966957	14	38,645	89,060	365.14893	243	5,741	303	56.748547	7.308174	2.225883	1,445	674	14.340425	2.205523	27.568144	16.868149	13.151593	9.522265	6.845736	4.461019	0.586556	0.330748	0.18788	0.106992	0.062234	0.036566	7,772.2666	551.40063	5.801535	3,240	0.992244	10	4.944445	3.444444	2.534444	1.983333	1.239229	1.051269	0.786147	0.611566	0.48843	0.196078	0.073798	0.048513	0.034249	0.024792	0.015686	0.012368	0.008833	0.007111	0.005488	0.421429	47,550	114.27054	221.79921	141.7993	0	0	25	33	125	0	0	0	0	0	92	0	0	0	0	0	0	0	0	0	0	0	0	0	7,569.8213	7,578.0337	7,571.1694	9,629.4043	10,175.823	1.426922	1.425333	1.426667	1.1237	1.063735	18	9	1	1.267309	33.227192	22.75799	20.272184	16.36727	13.172824	9.11944	33.227192	22.75799	20.272184	15.792355	13.172824	8.780364	0.706962	0.446235	0.289603	0.183632	0.119753	0.075693	5.373073	496.23035	38.236065	20.750725	17.666336	16.881405	0.574054	0.3307	0.179846	0.100966	104.75	1	0	1	3	0	0	0	47	51	26	26	5	5	1	1	47	-21	0.553191	-1.615385	0.192308	852.98242	6.230293	846.75214	84.482277	131.22208	130.67935	14.201327	7.938765	5.065188	0	0	0	479.39343	28.171394	60.594009	7.48396	0	0	102.95997	51.620964	262.53323	254.67233	28.15395	7.98017	24.148668	0	24.663788	425	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762.'}
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C	BACE_466	1	null	7.79588	575.73993	0.8173	5	4	8	40	0	3	3	150.03	97.084999	153.6091	68.117996	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	4	8	0	7	3	0	2	5	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	0	1	0	0	0	17.0319	22.5453	0	27.313299	4.6903	0	2.1432	11.5305	0	0	0	0	5.1908	0	11.5441	0	0	0	0	0	2.9805	0	17.9277	68.040497	10.1015	0	0	0	0	0	0	0	-2.8326	0	0	0	4.258	2.8182	0	3.9019	1.5634	0	1.0716	2.3061	0	0	0	0	5.1908	0	5.772	0	0	0	0	0	2.9805	0	17.9277	17.010099	10.1015	0	0	0	0	0	0	0	-2.8326	0	0	0	200	509.02368	227	411.76923	63	26.640825	1.784387	1.946476	0.193743	5,712	7.323077	35.825188	23	3.093542	0.21243	77,561.344	175.65475	225.4301	86.666664	23,585	36,464.539	46.099998	13	23,841	56,419.078	285.60001	202	3,344	216	63.133286	6.379742	5.337823	1,132	548	13.7	2.095	24.150482	14.474205	11.403154	7.479839	4.610463	2.897522	0.603762	0.344624	0.196606	0.108403	0.057631	0.032556	4,540.5659	192.42282	5.566802	516	1.033872	9.5	4.888889	2.5625	2.195555	1.993056	1.302857	0.78125	0.711262	0.501566	0.28028	0.22619	0.084291	0.040675	0.03485	0.02931	0.01835	0.010702	0.012263	0.009464	0.005839	0.466095	30,311	94.363548	175.65475	128.34598	0	0	22.777779	39	141	23	0	0	0	0	107	32	0	0	0	0	0	0	0	0	0	0	0	0	4,729.7007	4,841.0581	4,730.5366	6,318.1108	6,584.8677	1.970587	1.930845	1.970234	1.482551	1.41916	17	9	0.888889	1.641465	29.535881	19.845753	19.146666	14.30164	10.20624	7.425283	29.285881	18.951416	17.735983	13.500775	9.784645	7.133762	0.732147	0.451224	0.305793	0.195663	0.122308	0.080155	4.673338	382.87482	34.984154	17.108299	13.784952	14.962983	0.58497	0.324527	0.152801	0.085631	96.638885	0	0	0	2	0	1	0	40	42	24	25	3	2	0.666667	1.5	48	-23	0.6	-1.916667	0.083333	757.12421	1.780932	755.34326	102.50469	76.928642	147.98311	0	10.007607	4.684363	0	0	0	415.01581	28.423664	42.655674	6.779002	33.175568	0	46.35144	48.622292	267.76837	201.19264	33.920502	0	23.571255	0	24.663788	466	{'generated_text': 'The molecule is an organic cation that is the conjugate acid of carumonam, arising from protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a carumonam.'}
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2	BACE_473	1	null	7.744728	607.78333	2.6951	4	4	12	43	0	4	5	132.96001	97.251999	168.64909	76.512001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	2	9	0	11	3	0	1	7	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	1	0	0	0	8.5221	23.7819	0	43.1912	4.7768	0	1.3155	17.9445	0	0	0	0	5.3296	0	12.3256	0	0	0	0	0	3.4688	0	18.312799	53.310501	8.3126	0	0	0	0	0	0	0	-2.6075	0	0	0	4.261	2.6424	0	3.9265	1.5923	0	1.3155	2.5635	0	0	0	0	5.3296	0	6.1628	0	0	0	0	0	3.4688	0	18.312799	17.770201	8.3126	0	0	0	0	0	0	0	-2.6075	0	0	0	226	527.02368	265	462.92307	69	31.205173	1.932584	2.066181	0.179014	6,839	7.573643	37.864704	30	3.185458	0.202417	3,545.5115	197.17192	246.9818	91.666664	29,494	44,110.539	51.537048	14	31,190	69,501.234	318.09302	216	4,390	242	55.623661	6.764252	5.221901	1,300	603	14.023255	2.07139	25.258741	15.783653	12.14924	9.101098	6.431877	4.030273	0.587413	0.335822	0.184079	0.105827	0.060111	0.033308	5,910.563	456.64304	6.020267	6,264	1.007467	9.5	5.111111	3.041667	2.551111	1.885556	1.251519	0.722258	0.694633	0.517824	0.373541	0.202128	0.077441	0.044082	0.038653	0.027327	0.017144	0.010318	0.010368	0.007505	0.005414	0.434965	36,829	105.10407	197.17192	137.91794	0	0	22.777779	36	134	22	0	0	0	0	92	32	0	0	0	0	0	0	0	0	0	0	0	0	5,615.6875	5,754.853	5,616.6177	7,395.874	7,698.9224	1.482147	1.449533	1.481904	1.135482	1.089507	18	9	1	1.226397	30.648766	21.588634	20.143637	16.721537	13.458052	9.583042	30.398766	20.767521	18.838951	15.619075	12.441569	8.652752	0.706948	0.441862	0.285439	0.181617	0.116276	0.074593	5.052499	444.93375	34.8241	16.55167	14.432095	13.404582	0.579319	0.339368	0.181888	0.104239	96.805557	0	0	1	4	0	0	0	43	47	27	29	5	3	0.6	1.666667	55	-26	0.627907	-1.925926	0.111111	755.98419	13.327155	742.65704	76.570679	102.66863	119.12807	21.298189	7.650058	14.433915	0	0	0	414.23465	28.171394	24.717337	6.779002	33.175568	0	61.785709	71.881241	257.73074	192.17804	39.02158	0	15.87979	0	24.663788	473	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.'}
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc(OC)c(OC)cc2)CC12CCC2)CC(C)(C)C	BACE_479	1	null	7.739929	526.6875	2.6625	6	3	11	38	0	3	4	106.52	81.667999	145.0802	64.408997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	6	7	0	5	3	0	1	6	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	3	0	0	0	0	0	0	0	0	0	0	0	27.498899	21.502501	0	20.6504	5.1532	0	1.5408	15.7418	0	3.6332	0	0	5.5755	0	6.0896	0	0	0	0	7.4187	0	0	18.288099	16.8741	26.315201	0	0	0	0	0	0	0	0	0	0	0	4.5832	3.0718	0	4.1301	1.7177	0	1.5408	2.6236	0	1.8166	0	0	5.5755	0	6.0896	0	0	0	0	7.4187	0	0	18.288099	16.8741	8.7717	0	0	0	0	0	0	0	0	0	0	0	202	469	235	461	59	26.235361	1.824	1.994522	0.195234	4,959	7.054054	34.293186	28	3.059052	0.214867	25,776.445	164.48367	210.73224	82.5	20,903	31,426	42.421051	14	21,457	47,992	261	185	2,888	188	40.672005	5.284975	2.082084	1,078	509	13.394737	1.81579	23.673321	13.679512	12.163857	7.127739	5.783146	3.821544	0.622982	0.333647	0.202731	0.100391	0.059012	0.034121	4,216.1665	278.2692	5.899344	840	1.00094	11.5	4	3.3125	2.804444	1.361111	1.297143	0.914931	0.726883	0.54125	0.384042	0.280488	0.068966	0.056144	0.045975	0.022685	0.023584	0.015775	0.01298	0.009841	0.007385	0.536437	25,296	90.443817	164.48367	113.4882	0	0	20.75	16	100	0	0	0	0	0	82	0	0	0	0	0	0	0	0	0	0	0	0	0	4,322.2559	4,325.3433	4,322.8828	5,304.355	5,545.3315	1.573613	1.572463	1.573391	1.29359	1.239108	17	9	0.888889	1.377566	27.501425	18.004082	17.585377	12.44252	11.008749	8.219224	27.501425	18.004082	17.585377	12.44252	10.545361	8.219224	0.723722	0.439124	0.29309	0.175247	0.112185	0.073386	4.612909	370.4483	30.947056	14.254459	13.030738	11.608777	0.590132	0.322561	0.176561	0.101197	81.666664	0	1	0	3	0	0	0	38	41	19	21	4	2	0.5	2	40	-19	0.5	-2	0.105263	729.42163	1.780932	727.64069	109.37843	38.819675	89.010406	40.177792	7.938765	10.130377	0	0	7.407086	426.55908	47.675323	24.717337	9.441768	0	0	39.497169	45.445873	325.32028	150.19856	38.885937	15.387257	8.188327	0	24.663788	479	{'generated_text': 'The molecule is an organic cation that is the conjugate acid of terephthalamide, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a terephthalamide.'}
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2ncn(c2c1)CC)Cc1ccccc1	BACE_480	1	null	7.721246	594.64722	2.9654	4	3	12	43	0	2	5	104.07	110.919	154.3907	71.558998	1	1	0	1	1	0	1	1	1	1	0	0	1	0	1	0	0	0	0	1	1	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	7	0	12	2	0	2	5	2	1	0	0	1	0	1	0	0	0	0	1	1	1	1	2	0	0	0	0	3	0	0	0	0	0	0	0	4.4712	16.3414	0	41.181499	2.0868	0	2.3843	9.003	3.9886	-3.8639	0	0	4.6599	0	5.9029	0	0	0	0	6.4637	3.4042	3.7173	17.598	34.540401	0	0	0	0	47.496201	0	0	0	0	0	0	0	4.4712	2.3345	0	3.4318	1.0434	0	1.1921	1.8006	1.9943	-3.8639	0	0	4.6599	0	5.9029	0	0	0	0	6.4637	3.4042	3.7173	17.598	17.270201	0	0	0	0	15.8321	0	0	0	0	0	0	0	228	659	268	610	68	30.917492	1.904059	2.052403	0.179845	6,955	7.702104	37.965118	31	3.089139	0.206757	11,017.327	196.56406	247.6772	96	29,936	52,339	53.616009	15	31,579	95,493	323.48837	220	4,450	227	69.850723	6.718245	5.680202	1,278	592	13.767442	2.120065	23.849245	14.436194	10.806283	7.794319	5.067685	3.409495	0.554634	0.307153	0.161288	0.08959	0.048728	0.02643	6,058.1978	468.0491	6.306206	5,220	0.921459	9.5	5.333334	2.881944	2.475555	1.878333	1.234331	0.637188	0.674225	0.589691	0.344565	0.202128	0.079602	0.042382	0.036949	0.026455	0.017385	0.009956	0.010875	0.008801	0.005143	0.434532	38,335	105.06088	196.56406	130.26308	0	0	24.5	57	86	0	186	0	0	0	22	0	114	0	0	0	0	0	0	6	0	0	0	0	5,780.2383	5,788.8213	5,776.8452	7,441.2847	7,921.8052	1.448794	1.446825	1.449288	1.136418	1.071093	17	9	0.888889	1.208508	30.561903	20.63438	19.257339	15.652383	11.856734	9.183405	30.561903	20.63438	19.257339	15.652383	11.856734	8.494574	0.710742	0.439029	0.287423	0.179912	0.114007	0.071383	5.050864	444.59143	34.166111	15.609283	14.419142	12.402523	0.587348	0.340778	0.178443	0.102744	110.91666	0	0	2	3	0	0	0	43	47	26	28	5	3	0.6	1.666667	53	-25	0.604651	-1.923077	0.115385	703.50287	1.780932	701.72192	59.237293	124.28226	114.64021	0	64.050812	4.684363	8.59645	0	0	328.01147	18.118513	35.876671	16.668028	54.055416	0	68.639977	47.305656	176.10007	198.06357	38.714859	0	23.859961	0	26.100143	480	{'generated_text': 'The molecule is a guanidinium ion resulting from the protonation of the guanidinyl group of guanadrel. It is a conjugate acid of a guanadrel.'}
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1	BACE_493	1	null	7.69897	470.44211	3.9019	3	0	5	34	1	1	5	77.709999	89.835999	116.6699	54.880001	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	3	0	11	0	0	2	6	0	2	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	4	0	0	0	0	0	0	0	0	7.4457	0	34.688801	0	0	4.5602	8.4535	0	-3.8263	0	10.2306	0	0	0	0	0	0	7.1117	5.0221	3.8062	0	0	0	5.3404	0	0	0	59.9487	0	0	0	0	0	0	0	0	2.4819	0	3.1535	0	0	2.2801	1.4089	0	-1.9132	0	10.2306	0	0	0	0	0	0	7.1117	5.0221	3.8062	0	0	0	5.3404	0	0	0	14.9872	0	0	0	0	0	0	0	190	603	230	569	61	25.136749	1.942857	2.094503	0.199455	3,225	5.748663	30.616062	30	2.850467	0.194692	808.08356	150.59599	177.53133	77.5	14,071	27,070	35.200691	13	14,791	53,712	189.70589	122	2,302	148	53.220516	6.424468	6.046236	781	360	10.588235	1.716263	17.81127	10.58601	7.965517	5.885437	4.361458	2.690474	0.523861	0.278579	0.139746	0.075454	0.040384	0.021019	2,435.4312	235.28543	3.475952	6,264	0.835738	8.5	4.888889	3.861111	2.144445	1.306111	1.083311	0.84988	0.597647	0.46689	0.259871	0.223684	0.08577	0.063297	0.032991	0.020408	0.019345	0.016664	0.011493	0.009934	0.008383	0.483587	13,542	85.983047	150.59599	103.65296	0	0	19.75	47	39	0	181	0	0	0	0	0	17	0	0	0	0	0	0	45	0	0	0	0	2,496.512	2,500.6226	2,492.3198	3,294.7292	3,521.6377	1.769353	1.767058	1.771374	1.400956	1.325942	14	7	1	1.380096	23.924074	16.276642	15.880223	12.682236	11.288294	8.069135	23.924074	16.276642	15.880223	12.682236	11.288294	7.86915	0.703649	0.428333	0.2786	0.162593	0.104521	0.063977	4.203175	351.00037	25.415771	10.259807	8.406973	7.669438	0.595677	0.342702	0.200428	0.114612	92.333336	0	0	1	4	0	0	0	34	38	27	29	5	3	0.6	1.666667	55	-26	0.794118	-1.925926	0.111111	486.91565	5.244615	481.67102	35.917023	79.693512	59.947639	20.673861	18.911983	76.895821	0	0	8.022072	186.85373	0	19.458784	27.539427	18.222477	54.055416	25.739992	66.465668	74.923241	145.3638	20.071724	7.340097	8.022072	-6.106466	25.819407	493	{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by o-(trifluoromethyl)phenyl and (3,3,3-trifluoropropyl)nitrilo groups, respectively (the 3S,5S diastereoisomer). A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a member of (trifluoromethyl)benzenes, a pyrrolidinone, a tertiary amino compound, an organic cation and an organofluorine compound.'}
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C	BACE_503	1	null	7.69897	397.41779	4.9557	3	0	5	29	1	1	3	67.919998	76.417999	99.073799	47.049	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	3	0	0	8	2	2	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	2	0	0	0	0	0	0	0	12.3231	0	0	25.044001	-0.6232	9.5164	1.8705	6.3016	0	-0.5404	0	9.2305	0	0	0	0	0	0	6.2632	0	2.7054	0	0	16.254299	5.9651	0	0	0	29.7244	0	0	0	0	0	0	0	4.1077	0	0	3.1305	-0.3116	4.7582	0.9352	1.5754	0	-0.5404	0	9.2305	0	0	0	0	0	0	6.2632	0	2.7054	0	0	16.254299	5.9651	0	0	0	14.8622	0	0	0	0	0	0	0	152	466	181	435	49	19.591572	1.784615	1.965156	0.225926	2,204	5.428571	27.047754	21	2.791907	0.217615	2,628.5833	115.57227	144.89366	64.5	9,109	16,863	29.862068	11	8,986	30,018	152	98	1,566	125	41.355938	6.222732	4.264875	620	301	10.379311	1.712247	16.317705	9.046812	6.952306	4.522837	3.011353	1.90083	0.56268	0.291833	0.154496	0.075381	0.039108	0.020439	1,773.3334	102.72457	3.460418	180	0.875498	8	4.222222	3.111111	2.082222	1.347778	0.9478	0.625035	0.453279	0.390015	0.099174	0.258065	0.093827	0.063492	0.041644	0.026427	0.022567	0.018383	0.014165	0.012581	0.004959	0.551151	8,908	67.989731	115.57227	86.827034	0	0	16.75	6	30	0	54	0	0	0	7	0	22	0	0	0	0	0	0	2	0	0	0	0	1,710.6666	1,712.6111	1,708.9579	2,163.1487	2,283.6279	2.240919	2.238857	2.242429	1.83773	1.75751	14	7	1	1.748774	21.181435	13.734925	12.989523	10.316257	8.262428	6.117899	21.181435	13.734925	12.989523	10.316257	8.262428	5.917914	0.730394	0.443062	0.288656	0.171938	0.107304	0.067249	3.782175	260.80688	23.54348	10.002596	7.816867	8.120549	0.589554	0.335304	0.182498	0.10776	76.416664	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	470.8569	28.375778	442.48111	43.658531	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	212.02063	0	40.543346	9.706819	50.821964	0	72.091431	23.919859	119.3212	105.20045	31.029167	3.271739	7.98017	0	6.970751	503	{'generated_text': 'The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1 and 2 are replaced by a 2,4-difluorophenyl group and a 3,5-dimethyl-2-oxo-4-(trimethylamino)phenyl group, respectively (the R,R stereoisomer). It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of pyrazoles, a nitrile, a difluorobenzene, a tertiary amino compound, a conazole antifungal drug and an imidazole antifungal drug.'}
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC2CC2)ccc1	BACE_508	1	null	7.69897	401.40649	4.9869	4	0	7	29	1	1	4	77.150002	73.917999	98.897499	46.403	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	2	0	8	2	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	2	0	0	0	2	0	0	0	0	0	0	0	3.6289	5.6234	0	25.5109	0.1561	0	1.9466	6.5126	0	-0.4934	0	9.2723	0	0	0	0	0	0	6.3205	0	2.7419	0	0	16.331699	14.6069	0	0	0	29.782801	0	0	0	0	0	0	0	3.6289	2.8117	0	3.1889	0.078	0	0.9733	1.6281	0	-0.4934	0	9.2723	0	0	0	0	0	0	6.3205	0	2.7419	0	0	16.331699	7.3035	0	0	0	14.8914	0	0	0	0	0	0	0	158	480	191	443	49	20.977865	1.901639	2.061378	0.218333	2,203	5.426108	27.158058	24	2.791907	0.217594	825.05634	116.07227	144.88458	65.5	9,557	17,267	29.781214	11	9,916	31,648	151.93103	98	1,564	125	43.759037	6.227948	4.261094	648	301	10.379311	1.712247	15.847275	9.320981	7.229675	5.253861	3.567914	2.291627	0.546458	0.291281	0.153823	0.082092	0.043511	0.023148	1,754	149.97395	3.460418	540	0.873842	7.5	4.277778	3.083333	1.957222	1.285556	0.866168	0.543403	0.372646	0.334707	0.113058	0.234375	0.097222	0.062925	0.039144	0.025207	0.020623	0.015982	0.011645	0.010797	0.005653	0.517921	8,906	68.656403	116.07227	88.706055	0	0	16.75	6	48	0	54	0	0	0	22	0	44	0	0	0	0	0	0	2	0	0	0	0	1,721.3334	1,723.6089	1,719.7841	2,438.4985	2,612.0876	1.877021	1.874992	1.878112	1.383726	1.303458	14	7	1	1.47338	20.595648	13.896721	13.039051	10.926193	8.807025	6.479827	20.595648	13.896721	13.039051	10.351278	8.807025	6.196509	0.710195	0.434273	0.277427	0.169693	0.107403	0.066629	3.939417	267.19385	22.089745	10.463674	7.816867	7.97034	0.593577	0.351779	0.19347	0.110927	75.416664	1	0	1	2	0	0	0	29	32	20	20	4	4	1	1	36	-16	0.689655	-1.6	0.2	452.11942	4.449362	447.67007	35.497673	62.533512	56.947674	23.953293	51.036274	10.130377	0	0	0	212.02063	9.751966	40.543346	9.706819	36.484203	0	34.319988	47.104225	99.977264	124.97979	31.029167	3.271739	7.98017	0	6.970751	508	{'generated_text': 'The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 3, and 4 are replaced by N-(cyclopropyl)amino, cyclopropyl, and 3-fluoro-4-methoxyphenyl groups, respectively. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of cyclopropanes, a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether, a tertiary alcohol and a secondary amino compound.'}
Fc1ccc(cc1C#CC1CC1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_509	1	null	7.69897	413.3924	5.8016	3	0	5	30	1	1	4	67.919998	81.584999	94.576401	46.183998	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	7	2	2	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	3.4986	2.7974	0	19.4531	-0.5552	8.6757	1.5932	5.2931	0	-0.7411	0	9.102	0	0	0	0	0	0	6.0801	0	2.5791	0	0	16.045401	5.8814	0	0	0	46.5037	0	0	0	0	0	0	0	3.4986	2.7974	0	2.779	-0.2776	4.3379	0.7966	1.0586	0	-0.7411	0	9.102	0	0	0	0	0	0	6.0801	0	2.5791	0	0	16.045401	5.8814	0	0	0	15.5012	0	0	0	0	0	0	0	164	528	199	480	52	21.383331	1.865285	2.039649	0.216253	2,386	5.485057	27.848293	25	2.817856	0.211931	1,867.7563	122.48857	151.28114	68	10,289	19,522	31.08	12	10,625	37,645	159.06667	103	1,682	132	53.099384	6.333581	4.303315	671	313	10.433333	1.72	16.032534	9.314258	7.1857	5.251659	3.523154	2.204438	0.534418	0.28225	0.146647	0.078383	0.041449	0.021197	1,892.3667	156.66028	3.426718	540	0.846751	8	4.944445	3.270833	2.130556	1.514445	1.093061	0.709219	0.384992	0.370332	0.12122	0.242424	0.107488	0.062901	0.040972	0.028574	0.023257	0.018185	0.010694	0.011573	0.005772	0.546068	9,692	71.765373	122.48857	91.127937	0	0	17.5	6	30	0	75	0	0	0	7	0	39	0	0	0	0	0	0	26	0	0	0	0	1,845.4822	1,848.0735	1,842.714	2,366.5955	2,512.5068	1.923496	1.921364	1.92552	1.56578	1.491808	14	7	1	1.496897	21.465891	14.307405	13.556836	11.468402	9.049971	6.761348	21.465891	14.307405	13.556836	10.893487	9.049971	6.478031	0.71553	0.433558	0.27667	0.170211	0.10647	0.066102	3.969439	281.85941	22.997616	10.626605	7.731903	8.146219	0.598395	0.356217	0.190432	0.109215	83.083336	1	0	1	2	0	0	0	30	33	20	20	4	4	1	1	36	-16	0.666667	-1.6	0.2	441.34253	32.825138	408.5174	27.496445	53.953518	56.947674	14.201327	52.503624	10.745362	0	28.375778	17.775217	179.34358	0	40.543346	27.482035	36.484203	14.038015	25.739992	45.940269	101.44462	94.738045	36.709339	3.271739	7.98017	0	6.970751	509	{'generated_text': 'The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 2, and 4 are replaced by cyclopropyl, p-fluorophenyl, and trifluoromethyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a pyrazole insecticide, a member of monofluorobenzenes, a member of cyclopropanes and an olefinic compound.'}
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C	BACE_525	1	null	7.657578	527.69873	2.2328	3	3	10	37	1	4	4	116.63	85.084999	142.7388	65.748001	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	1	0	0	0	4	6	0	8	3	0	1	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	0	1	0	0	0	18.9203	15.5042	0	31.0534	5.3218	0	1.2845	9.6598	4.7537	0	0	0	5.4326	0	6.1488	0	0	0	0	0	3.2015	3.8993	17.9237	52.393101	0	0	0	0	0	0	0	0	-2.7098	0	0	0	4.7301	2.584	0	3.8817	1.7739	0	1.2845	2.415	2.3769	0	0	0	5.4326	0	6.1488	0	0	0	0	0	3.2015	3.8993	17.9237	17.464399	0	0	0	0	0	0	0	0	-2.7098	0	0	0	196	447.02368	233	392.92307	66	25.659996	1.827161	2.000733	0.197411	4,296	6.45045	33.135731	27	2.82462	0.200128	20,494.762	163.81656	200.85368	78.666664	18,149	26,710.77	37.843681	14	18,606	39,937.77	232.21622	162	2,598	178	49.263298	6.636174	5.281291	900	424	11.459459	1.665449	22.444336	13.715819	10.846193	8.160778	5.211591	3.715322	0.606604	0.342896	0.187003	0.105984	0.054287	0.029255	3,581.8491	242.55042	4.745445	1,140	1.028687	9	5.111111	3.104167	2.945555	1.920278	1.233515	0.723994	0.624843	0.521883	0.389764	0.225	0.088123	0.047033	0.046755	0.030481	0.020222	0.012928	0.011789	0.009489	0.007642	0.491819	19,913	90.686653	163.81656	118.2392	0	0	19.777779	37	90	20	0	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	0	0	3,465.7798	3,560.5134	3,466.2688	4,459.6011	4,607.2188	1.838021	1.791076	1.837761	1.435494	1.387427	14	7	1	1.478688	26.991911	18.460512	17.744404	15.026939	11.026922	9.229177	26.741911	17.639397	16.397444	13.909234	10.255046	8.195292	0.722754	0.440985	0.282715	0.180639	0.106823	0.067175	4.414074	370.43298	30.458391	13.441194	9.823987	11.064787	0.589801	0.34845	0.172842	0.105092	84.638885	0	0	1	2	1	0	0	37	40	19	24	4	-1	-0.25	-4	49	-25	0.513514	-2.631579	-0.052632	672.45111	1.780932	670.67017	82.05114	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	371.18604	18.118513	17.938335	6.779002	33.175568	0	63.511436	45.53624	264.72617	164.41399	17.478146	0.230159	15.87979	0	24.663788	525	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.'}
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CC1	BACE_526	1	null	7.657578	409.4285	6.0823	3	0	5	30	1	1	4	67.919998	75.584999	99.401199	48.110001	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	1	0	7	2	2	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	2	0	0	0	0	0	0	0	7.4016	2.9669	0	22.905899	-0.227	9.5395	1.9718	8.4481	0	-0.4872	0	9.3193	0	0	0	0	0	0	6.3755	0	2.7595	0	0	16.460199	6.2762	0	0	0	30.516701	0	0	0	0	0	0	0	3.7008	2.9669	0	3.2723	-0.1135	4.7698	0.9859	1.6896	0	-0.4872	0	9.3193	0	0	0	0	0	0	6.3755	0	2.7595	0	0	16.460199	6.2762	0	0	0	15.2584	0	0	0	0	0	0	0	164	480	199	456	52	21.383331	1.865285	2.039649	0.216253	2,369	5.445977	27.82033	25	2.801515	0.210348	2,568.4988	122.86996	151.07327	66.5	10,227	18,226	30.257778	12	10,569	32,919	157.93333	102	1,678	129	43.197491	6.344031	4.265607	669	312	10.4	1.68	16.65457	9.625275	7.527778	5.469039	3.729705	2.367899	0.555152	0.291675	0.153628	0.081627	0.043369	0.022339	1,892.5333	156.67407	3.44926	540	0.875025	8	4.722222	3.270833	2.308333	1.452222	1.044172	0.597222	0.417745	0.334707	0.139174	0.242424	0.102657	0.062901	0.043553	0.025933	0.022216	0.015716	0.012287	0.01046	0.006627	0.538147	9,557	71.963615	122.86996	90.261909	0	0	16.75	6	30	0	54	0	0	0	7	0	22	0	0	0	0	0	0	2	0	0	0	0	1,844.4822	1,846.4983	1,842.713	2,314.1887	2,439.2063	1.926176	1.924485	1.927417	1.593149	1.52642	14	7	1	1.506996	21.465891	14.307405	13.568742	11.395816	9.107417	6.981693	21.465891	14.307405	13.568742	10.820901	9.107417	6.698376	0.71553	0.433558	0.276913	0.169077	0.1059	0.066984	3.958113	282.72308	23.054419	10.665962	7.764023	8.196585	0.597284	0.356545	0.194491	0.114809	77.083336	1	0	1	2	0	0	0	30	33	20	20	4	4	1	1	36	-16	0.666667	-1.6	0.2	463.42639	32.825138	430.60126	37.517132	53.953518	56.947674	14.201327	55.149879	5.065188	0	28.375778	0	212.21591	0	40.543346	9.706819	36.484203	14.038015	34.319988	50.027214	134.31694	94.738045	31.029167	3.271739	7.98017	0	6.970751	526	{'generated_text': 'The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 2, and 4 are replaced by cyclopropyl, p-cyanophenyl, and trimethylsulfanyl groups, respectively (the R,R stereoisomer). It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a pyrazole insecticide, a member of cyclopropanes, a nitrile, a member of cyclopropanes and an organic sulfide.'}
Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_527	1	null	7.657578	386.89841	2.8196	3	0	1	26	0	1	4	96.879997	58.612999	104.9653	47.193001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	3	1	0	6	0	0	2	5	0	2	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	12.9962	2.3109	0	19.448799	0	0	2.5161	9.6397	0	1.3605	0	9.3882	0	0	0	0	0	0	6.6447	5.5252	2.9628	0	0	16.4569	0	0	0	0	0	3.1595	0	0	0	7.3478	0	0	4.3321	2.3109	0	3.2415	0	0	1.258	1.9279	0	0.6803	0	9.3882	0	0	0	0	0	0	6.6447	5.5252	2.9628	0	0	16.4569	0	0	0	0	0	3.1595	0	0	0	7.3478	0	0	150	326.04938	184	352.44446	49	18.492958	1.835294	2.036571	0.23254	1,489	4.581539	24.12837	26	2.420278	0.202902	911.41211	104.20873	122.75436	55.333332	6,522	9,745.5557	19.27219	12	6,712	14,655.037	114.53846	79	924	84	26.623909	6.133611	2.217331	460	213	8.192308	1.207101	14.78466	8.29791	7.33575	4.838648	3.626985	2.325359	0.568641	0.286135	0.159473	0.076804	0.041689	0.021732	1,040.5571	98.696114	2.648183	1,050	0.858404	8.5	4.444445	3.548611	2.445	1.545833	0.718458	0.567744	0.316972	0.249383	0.049383	0.293103	0.096618	0.072421	0.052021	0.034352	0.020527	0.021836	0.013207	0.015586	0.006173	0.619673	5,093	63.962914	104.20873	82.654053	0	0	12.861111	30	17	22	0	30	0	0	0	5	0	9	0	0	0	8	0	0	0	0	0	0	1,141.0497	1,197.3817	1,140.7523	1,335.7639	1,342.7736	2.092378	1.981616	2.092772	1.801407	1.807155	10	5	1	1.592437	19.543423	12.886357	13.830092	11.309994	9.900562	7.635203	18.689871	12.216782	12.57904	10.333597	8.79324	6.40406	0.718841	0.421268	0.273457	0.164025	0.101072	0.062785	3.498941	244.37987	20.237688	7.331649	5.978397	5.706755	0.614973	0.361298	0.20041	0.120728	58.611111	0	0	1	3	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	405.52539	0	405.52539	50.678848	19.770319	76.956314	21.84379	16.265728	3.07955	0	0	0	216.93085	0	40.23315	9.706819	0.447259	17.065081	56.098522	32.145683	151.7303	66.489906	20.071724	3.556777	7.98017	0	0	527	{'generated_text': 'The molecule is a member of the class of thioxanthenes that is thioxanthen-9-one which is substituted at positions 1, 3, and 7 by ethyl, oxo, and 3,5-dimethylpiperazin-1-yl groups, respectively. 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 thioxanthenes, a member of piperazines, a N-alkylpiperazine, a N-arylpiperazine and an olefinic compound.'}
S(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C	BACE_542	1	null	7.619789	519.70978	4.1943	3	3	10	36	0	2	3	91.239998	84.834	142.5955	63.673	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	1	0	0	0	0	0	0	5	6	0	7	3	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	1	0	0	0	0	0	0	24.485901	19.4485	0	27.209299	5.1552	0	1.3934	10.14	0	3.9693	0	0	5.8124	0	5.8727	0	0	0	0	0	0	0	18.227699	16.634501	0	0	0	0	35.050301	4.016	0	0	0	0	0	0	4.8972	3.2414	0	3.887	1.7184	0	1.3934	2.028	0	1.9847	0	0	5.8124	0	5.8727	0	0	0	0	0	0	0	18.227699	16.634501	0	0	0	0	17.525101	4.016	0	0	0	0	0	0	186	431.44446	214	394.66666	57	23.750454	1.756098	1.934279	0.205194	4,121	6.54127	32.585518	24	2.814733	0.208544	35,591.633	153.46065	194.92238	78	16,978	26,085	38.166668	13	17,000	38,782.668	228.94444	159	2,518	144	47.598484	5.750579	2.337163	852	413	11.472222	1.612654	22.113132	12.800241	11.218017	7.442858	5.28588	3.266153	0.614254	0.336848	0.203964	0.112771	0.064462	0.036698	3,616.1667	169.8231	5.34232	216	1.010545	11.5	4.666667	2.875	2.084445	2.020833	1.158367	0.887153	0.751575	0.4325	0.384144	0.302632	0.084848	0.050439	0.037222	0.035453	0.01899	0.015296	0.013918	0.00865	0.008351	0.567448	19,322	84.93129	153.46065	110.78058	0	0	19.944445	4	14	14	28	0	0	0	5	19	30	0	0	0	26	0	0	4	0	0	0	0	3,572.4761	3,633.2361	3,570.3989	4,324.4087	4,495.9741	1.937734	1.912683	1.938467	1.616045	1.556285	14	7	1	1.693797	26.863415	17.471348	17.058039	12.524768	10.013262	6.849914	26.509861	16.913671	16.565241	12.031969	9.707075	6.544589	0.736385	0.445097	0.301186	0.182303	0.118379	0.073535	4.328154	339.41119	30.917261	13.636883	11.984818	11.711529	0.592879	0.323461	0.163346	0.09362	84.833336	0	0	0	3	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	694.17242	23.105251	671.06714	81.311493	46.453693	68.80648	21.32432	7.938765	11.360349	0	0	35.550434	421.42688	18.41943	24.717337	35.550434	17.368519	0	56.657166	45.387997	323.72974	108.20742	23.302103	7.98017	8.188327	0	24.663788	542	{'generated_text': 'The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide.'}
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCC(C)C)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_569	1	null	7.552842	608.69861	4.1278	5	3	13	44	0	2	4	113.3	109.169	161.87151	74.896004	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	1	1	1	1	1	1	0	0	0	1	0	0	0	0	0	0	0	4	5	0	11	3	0	2	6	2	0	0	0	1	0	1	0	0	0	0	1	1	1	1	2	1	0	0	0	2	0	0	0	0	0	0	0	17.9578	12.7362	0	35.992599	4.1307	0	2.0183	8.9309	3.2925	0	0	0	4.8648	0	5.6997	0	0	0	0	6.2869	3.8555	2.9814	17.591999	35.740601	8.0054	0	0	0	35.167	0	0	0	0	0	0	0	4.4895	2.5472	0	3.2721	1.3769	0	1.0091	1.4885	1.6462	0	0	0	4.8648	0	5.6997	0	0	0	0	6.2869	3.8555	2.9814	17.591999	17.8703	8.0054	0	0	0	17.5835	0	0	0	0	0	0	0	224	641	259	595	68	30.342129	1.833333	1.992906	0.181542	7,471	7.897463	38.739937	27	3.310674	0.206809	131,354.58	199.92398	255.41518	97.5	31,204	52,248	60.909092	15	31,976	88,616	339.59091	228	4,910	268	67.910919	6.723755	2.41815	1,404	670	15.227273	2.11157	25.465317	14.653543	11.383151	7.463611	4.884609	3.112076	0.578757	0.311778	0.175125	0.09102	0.047888	0.026828	6,652.8735	381.14554	5.929817	1,044	0.935333	10	4.666667	3.826389	2.632778	1.635833	1.286667	0.847293	0.826696	0.530949	0.48904	0.212766	0.071795	0.05627	0.038717	0.024056	0.018122	0.011768	0.011482	0.007374	0.006986	0.452351	42,011	105.22271	199.92398	133.43246	0	0	25.25	54	133	0	94	0	0	0	54	0	80	0	0	0	0	0	0	4	0	0	0	0	6,217.75	6,226.9189	6,216.0049	8,228.8662	8,785.1729	1.679221	1.676858	1.679494	1.282108	1.204005	20	10	1	1.400159	31.802389	21.048952	19.190512	15.154348	12.08785	8.573608	31.802389	21.048952	19.190512	15.154348	12.08785	8.33661	0.722782	0.44785	0.295239	0.184809	0.118508	0.075105	5.086254	443.92981	36.713715	17.868479	15.562675	14.909505	0.579383	0.328865	0.174887	0.098851	109.16666	0	0	1	3	0	0	0	44	47	21	22	4	3	0.75	1.333333	41	-19	0.477273	-1.809524	0.142857	774.13342	1.780932	772.35248	82.074432	93.858475	124.06232	32.300713	9.047772	16.425537	0	0	35.550434	380.81372	28.171394	35.318058	52.476162	0	0	37.771442	73.650658	241.0629	213.46599	41.654949	0	15.87979	0	34.682064	569	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.'}
Fc1ccc(OC)cc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccncc1	BACE_573	1	null	7.54	451.4437	3.4932	4	0	4	33	0	1	5	76.099998	85.335999	116.2468	54.523998	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	2	0	11	0	0	2	6	0	2	0	1	0	0	0	0	0	0	2	1	1	0	0	0	1	0	0	0	3	0	0	0	0	0	0	0	3.4525	1.3266	0	34.107601	0	0	2.4197	8.808	0	-2.591	0	9.359901	0	0	0	0	0	0	12.4557	5.6008	2.5857	0	0	0	7.483	0	0	0	52.5033	0	0	0	0	0	0	0	3.4525	0.6633	0	3.1007	0	0	1.2099	1.468	0	-1.2955	0	9.359901	0	0	0	0	0	0	6.2279	5.6008	2.5857	0	0	0	7.483	0	0	0	17.501101	0	0	0	0	0	0	0	186	560	228	537	62	24.443602	1.941176	2.097435	0.202263	2,861	5.418561	29.603762	30	2.680273	0.187935	585.8302	146.65161	169.45508	74	12,537	22,964	29.375574	13	13,192	43,776	173.39394	115	1,927	142	53.737007	6.708405	4.274273	734	336	10.181818	1.349862	17.673412	10.245406	7.924813	5.850643	4.22496	2.653775	0.535558	0.276903	0.141515	0.074059	0.038761	0.019371	2,131.0344	211.77277	3.414825	6,264	0.830709	8.5	5.111111	3.736111	2.641667	1.549444	1.140544	0.852466	0.55054	0.368758	0.230285	0.22973	0.09127	0.06026	0.041276	0.023126	0.019665	0.016394	0.011968	0.009704	0.009211	0.503392	11,277	84.388657	146.65161	100.66635	0	0	18.5	39	47	0	92	0	0	0	0	0	29	0	0	0	0	0	0	24	0	0	0	0	2,237.5	2,240.6531	2,234.426	2,769.2749	2,929.8235	1.808329	1.806262	1.810052	1.510604	1.441785	13	7	0.857143	1.423742	23.216969	15.837302	15.158149	12.92361	10.988429	8.529813	23.216969	15.837302	15.158149	12.92361	10.988429	8.329828	0.703545	0.428035	0.270681	0.16359	0.100811	0.063105	4.069469	343.46088	24.514957	9.702385	7.405576	7.207683	0.596051	0.358341	0.20392	0.12721	85.333336	0	0	1	4	0	0	0	33	37	27	29	5	3	0.6	1.666667	55	-26	0.818182	-1.925926	0.111111	474.84637	0	474.84637	38.916683	71.11351	58.377903	30.322231	28.618801	10.745362	36.036945	0	17.775217	182.93971	9.751966	32.001633	63.518978	0.447259	0	25.739992	58.728821	58.408638	184.69749	39.553368	3.271739	0	-1.273525	0	573	{'generated_text': 'The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(1-methoxyethyl)-3-(trifluoromethyl)phenyl group. It is an ether, a member of triazoles and a member of benzenes.'}
Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NOCC2)N)c1ccc(OC(F)(F)F)cc1	BACE_578	1	null	7.522879	471.40701	5.3678	5	0	5	34	0	1	5	85.330002	94.835999	115.3236	53.235001	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	2	0	11	0	0	2	6	0	2	0	1	0	0	0	0	0	0	2	1	1	0	0	0	2	0	0	0	4	0	0	0	0	0	0	0	0	3.4927	0	31.6455	0	0	2.5843	6.4491	0	-5.0432	0	9.4285	0	0	0	0	0	0	12.0278	4.8686	3.0629	0	0	0	12.3966	0	0	0	58.916801	0	0	0	0	0	0	0	0	1.7463	0	2.8769	0	0	1.2921	1.0749	0	-2.5216	0	9.4285	0	0	0	0	0	0	6.0139	4.8686	3.0629	0	0	0	6.1983	0	0	0	14.7292	0	0	0	0	0	0	0	190	644	230	605	61	25.136749	1.942857	2.094503	0.199455	3,225	5.748663	30.616062	30	2.850467	0.194692	808.08356	150.59599	177.53133	78.5	14,071	28,045	35.200691	13	14,791	57,779	189.70589	122	2,302	148	57.040615	6.396656	6.074049	781	360	10.588235	1.716263	17.459625	10.188246	7.574925	5.551387	4.025604	2.412202	0.513518	0.268112	0.132893	0.071172	0.037274	0.018845	2,435.4312	235.28543	3.475952	6,264	0.804335	8.5	4.888889	3.861111	2.144445	1.306111	1.083311	0.84988	0.597647	0.46689	0.259871	0.223684	0.08577	0.063297	0.032991	0.020408	0.019345	0.016664	0.011493	0.009934	0.008383	0.483587	13,542	85.983047	150.59599	104.65296	0	0	20.25	47	61	0	181	0	0	0	8	0	56	0	0	0	0	0	0	45	0	0	0	0	2,487.4048	2,491.5498	2,483.2358	3,347.1997	3,593.5474	1.77594	1.773602	1.777957	1.379147	1.299636	14	7	1	1.380096	23.924074	16.276642	15.880223	12.682236	11.288294	8.069135	23.924074	16.276642	15.880223	12.682236	11.288294	7.86915	0.703649	0.428333	0.2786	0.162593	0.104521	0.063977	4.203175	351.00037	25.415771	10.259807	8.406973	7.669438	0.595677	0.342702	0.200428	0.114612	94.833336	0	0	1	4	0	0	0	34	38	27	29	5	3	0.6	1.666667	55	-26	0.794118	-1.925926	0.111111	466.99777	0	466.99777	26.598951	79.693512	59.399029	20.673861	30.775696	76.895821	0	0	8.022072	164.93884	0	22.605011	31.379128	17.775217	65.919128	42.899986	50.148827	41.254478	152.20107	20.071724	10.611836	8.022072	0	4.109308	578	{'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 a pyridin-3-yl group, chloro group and an ethyl3-[(3,3,3-trifluoropropyl)sulfanyl]propanoylnitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organofluorine compound.'}
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_602	1	null	7.508638	568.6745	3.97	4	3	15	41	0	2	3	95.480003	102.169	153.9866	70.940002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	3	7	0	11	2	0	2	7	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	0	13.3312	18.579399	0	37.2244	1.8804	0	2.4807	11.2561	0	0	0	0	4.8895	0	5.7521	0	0	0	0	0	4.1952	0	17.526501	35.723499	8.0008	0	0	0	35.027302	0	0	0	0	0	0	0	4.4437	2.6542	0	3.384	0.9402	0	1.2403	1.608	0	0	0	0	4.8895	0	5.7521	0	0	0	0	0	4.1952	0	17.526501	17.8617	8.0008	0	0	0	17.513599	0	0	0	0	0	0	0	200	573	227	514	61	27.739439	1.822222	1.967122	0.189868	6,388	7.790244	36.834232	21	3.263687	0.219309	32,439.965	176.64897	234.51958	90.5	26,238	43,800	55.209995	12	26,425	72,696	311.60974	207	4,289	241	62.857388	6.326172	2.40363	1,232	599	14.609756	2.15586	23.907753	14.013953	10.082159	6.72723	4.732942	2.704421	0.583116	0.325906	0.17688	0.096103	0.055034	0.031817	5,782.3335	239.21049	6.026233	216	0.977718	9	4	3.1875	2.097778	1.381944	1.018776	0.680556	0.674225	0.385	0.380369	0.209302	0.070175	0.052254	0.03439	0.022655	0.016432	0.010977	0.011237	0.006525	0.006673	0.433948	35,534	94.213623	176.64897	124.44932	0	0	23.75	20	76	0	52	0	0	0	54	0	80	0	0	0	0	0	0	4	0	0	0	0	5,415.7383	5,422.5151	5,413.854	6,893.394	7,302.23	1.869868	1.867664	1.870291	1.48583	1.40655	19	10	0.9	1.591319	29.777445	19.731115	17.090649	13.498237	11.022329	7.075	29.777445	19.731115	17.090649	13.498237	11.022329	7.075	0.726279	0.458863	0.299836	0.192832	0.128167	0.083235	4.903431	384.57507	35.362278	18.635057	15.440871	16.072636	0.563995	0.326622	0.177098	0.094332	102.16666	0	0	0	3	0	0	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	752.00073	1.780932	750.21979	82.779388	111.01847	94.147575	9.751966	10.007607	16.425537	0	0	35.550434	392.31976	28.171394	35.876671	43.034393	0	0	46.35144	75.769287	228.43925	211.10844	35.014828	0	23.571255	0	24.663788	602	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.'}
s1cncc1CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C	BACE_604	1	null	7.508638	416.5386	4.0495	3	2	6	30	0	1	4	109.14	64.668999	122.8312	57.630001	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	2	2	0	10	1	0	1	6	2	0	0	1	0	0	1	0	0	0	0	2	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	8.7539	4.3279	0	35.611099	1.371	0	1.437	13.9191	4.2308	0	0	9.7755	0	0	5.2847	0	0	0	0	11.867	0	0	0	16.4604	0	0	0	0	0	0	2.4614	0	0	0	0	0	4.377	2.1639	0	3.5611	1.371	0	1.437	2.3199	2.1154	0	0	9.7755	0	0	5.2847	0	0	0	0	5.9335	0	0	0	16.4604	0	0	0	0	0	0	2.4614	0	0	0	0	0	158	364.44446	185	383.66666	46	22.076477	1.956522	2.087323	0.212831	2,744	6.308046	28.659554	22	3.085918	0.249041	215.00697	116.38412	155.63585	63	12,005	18,188	32.59111	10	12,708	28,810.666	182.93333	131	1,558	130	23.000525	5.505964	1.669854	806	371	12.366667	2.057778	17.053341	9.912581	7.545856	5.277239	3.44173	2.071139	0.568445	0.300381	0.16404	0.087954	0.048475	0.025258	2,196.9238	181.87315	5.28432	1,050	0.901144	6	3.777778	1.784722	1.805	1.065833	0.728163	0.473994	0.346679	0.2525	0.181004	0.181818	0.082126	0.038798	0.044024	0.025996	0.018671	0.013941	0.011183	0.008417	0.006962	0.424974	13,108	68.718605	116.38412	93.817879	0	0	14.944445	38	20	23	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	2,153.5059	2,184.5918	2,153.6685	2,462.2188	2,521.2595	1.616002	1.596938	1.615883	1.425828	1.393254	16	8	1	1.266923	21.440765	14.962165	13.755548	11.83476	8.505917	6.880709	21.087212	14.50804	13.145758	11.19945	8.230485	5.830115	0.702907	0.439638	0.285777	0.186657	0.115922	0.075716	4.201195	263.57086	23.651258	11.081686	10.330385	8.736527	0.584802	0.342973	0.174645	0.097984	64.666664	0	0	1	3	0	0	0	30	33	21	22	4	3	0.75	1.333333	41	-19	0.7	-1.809524	0.142857	480.81857	0	480.81857	35.754032	91.213608	96.433945	10.921895	11.161491	0	5.743169	0	7.026261	222.56416	0	47.01215	9.441768	0	15.935058	53.205711	49.130169	139.33932	121.64037	37.133846	0	7.98017	0	0	604	{'generated_text': 'The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-amino-3-methyl-1-(2-methylpropyl)naphthalene-1-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-dihydro-2H-pyrrolizin-7-amine. It is a member of pyrrolizines, a secondary carboxamide, a member of pyridines and a primary amino compound.'}
Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_619	1	null	7.478862	591.69287	3.5666	7	3	10	43	0	3	6	119.41	97.501999	157.1676	71.544998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	3	8	0	8	3	0	1	8	0	2	0	0	1	0	1	0	0	0	0	2	0	0	1	1	3	0	0	0	1	0	0	0	0	0	0	0	15.6606	21.9596	0	28.2377	4.3077	0	0.6868	15.5443	0	3.4697	0	0	5.4154	0	5.6513	0	0	0	0	12.4819	0	0	18.212799	17.080601	25.018	0	0	0	17.573099	0	0	0	0	0	0	0	5.2202	2.745	0	3.5297	1.4359	0	0.6868	1.943	0	1.7348	0	0	5.4154	0	5.6513	0	0	0	0	6.2409	0	0	18.212799	17.080601	8.3393	0	0	0	17.573099	0	0	0	0	0	0	0	238	603	281	594	68	31.898321	1.954546	2.099757	0.177058	6,703	7.423034	37.727951	36	2.971268	0.197265	4,358.623	199.51892	246.13417	94.5	29,559	46,853	49.436451	16	31,919	78,830	311.76746	214	4,204	197	57.223839	6.358679	2.522174	1,235	561	13.046512	1.679827	24.937656	15.066495	13.276845	8.048313	6.266074	4.123393	0.579946	0.313885	0.186998	0.091458	0.053556	0.030319	5,674.9663	542.21783	5.676558	24,360	0.941656	11.5	4.888889	3.756944	2.741667	1.468889	1.446485	0.961806	0.741504	0.644066	0.504538	0.239583	0.070853	0.055249	0.04092	0.022256	0.021589	0.012997	0.010299	0.008945	0.006818	0.482693	35,082	106.97046	199.51892	129.80783	0	0	23.25	40	144	0	26	0	0	0	81	0	44	0	0	0	0	0	0	0	0	0	0	0	5,809.1309	5,814.5986	5,808.5205	7,176.9727	7,538.0366	1.282111	1.280919	1.282154	1.041513	0.992839	16	8	1	1.116329	30.19166	20.573032	20.208817	15.352703	13.112849	9.774618	30.19166	20.573032	20.208817	15.352703	12.649461	9.388536	0.702132	0.428605	0.284631	0.174463	0.111942	0.071668	5.097644	458.94672	32.865314	14.791216	14.494932	11.305068	0.597674	0.333892	0.180765	0.100674	97.5	0	1	1	4	0	0	0	43	48	28	32	6	2	0.333333	3	62	-30	0.651163	-2.142857	0.071429	724.21301	1.780932	722.43207	83.195656	55.979671	108.92562	51.099686	10.296313	27.905594	0	0	15.429158	371.38132	47.675323	17.938335	25.662537	17.775217	0	39.497169	62.605869	267.96188	141.01282	38.885937	16.632275	23.901863	0	24.663788	619	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino function of oxetanocin A. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxetanocin A.'}
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC([NH3+])C1	BACE_623	1	null	7.468521	615.75421	0.1333	4	5	13	44	0	7	4	142.99001	109.917	159.3528	71.850998	1	1	0	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	3	8	0	8	6	0	3	4	0	1	1	0	1	0	2	0	0	0	0	0	1	0	1	3	0	0	0	0	2	0	0	0	0	0	0	0	14.071	22.315001	0	28.2761	9.7639	0	4.9292	5.958	0	0.7538	8.6475	0	5.2041	0	12.6952	0	0	0	0	0	4.3278	0	18.7278	58.177799	0	0	0	0	36.466099	0	0	0	0	0	0	0	4.6903	2.7894	0	3.5345	1.6273	0	1.6431	1.4895	0	0.7538	8.6475	0	5.2041	0	6.3476	0	0	0	0	0	4.3278	0	18.7278	19.392599	0	0	0	0	18.233	0	0	0	0	0	0	0	228	590	268	536	71	29.936663	1.802048	1.974625	0.182767	6,673	7.053911	37.932861	29	2.793517	0.180707	312,561	208.65996	250.59888	97.5	27,858	45,288	50.258263	16	28,457	74,497	303.31818	200	4,546	204	78.554337	7.21369	2.409654	1,065	510	11.590909	1.60124	25.899317	15.666432	12.574935	9.404606	6.226518	4.321041	0.588621	0.333328	0.187686	0.108099	0.0593	0.035418	5,968.6665	341.94708	4.724684	900	0.999985	11.5	5.777778	4.416667	2.944444	2.126111	1.286531	1.286565	0.873299	0.877531	0.590146	0.244681	0.086235	0.062207	0.039259	0.027612	0.016285	0.014456	0.009597	0.010204	0.007026	0.510536	32,560	109.06581	208.65996	131.67644	0	0	25.25	63	122	0	90	0	0	0	42	0	80	0	0	0	0	0	0	4	0	0	0	0	5,941.5771	5,949.1963	5,939.5488	7,513.626	7,958.1851	1.74635	1.744176	1.746698	1.38422	1.309036	14	7	1	1.562981	32.017933	20.927597	19.40654	15.597408	12.320677	8.861108	32.017933	20.927597	19.40654	15.597408	12.320677	8.219283	0.72768	0.445268	0.28965	0.179281	0.11734	0.073386	4.854597	465.16443	36.713715	16.815805	14.273214	14.031152	0.586174	0.341946	0.187359	0.10166	109.91666	0	0	2	2	0	0	0	44	47	22	22	4	4	1	1	40	-18	0.5	-1.636364	0.181818	819.89355	8.842342	811.05121	94.495186	79.742088	167.67503	0	5.29251	11.360349	0	0	35.550434	425.77795	25.480839	60.594009	43.034393	0	0	67.9608	38.272877	299.60312	145.65379	45.505424	7.98017	24.148668	0	61.65947	623	{'generated_text': 'The molecule is a peptide cation obtained by protonation of the primary amino groups of rolapitant. It is a conjugate acid of a rolapitant.'}
FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_651	1	null	7.39794	429.43491	5.3306	3	0	8	31	1	1	3	67.919998	85.084999	103.8546	48.792999	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	4	0	8	1	2	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	3.5826	8.1124	0	24.8183	-2.2908	9.3502	1.8176	6.1466	0	-0.5821	0	9.2383	0	0	0	0	0	0	6.2554	0	2.6858	0	0	16.3036	5.9673	0	0	0	46.507198	0	0	0	0	0	0	0	3.5826	2.0281	0	3.1023	-2.2908	4.6751	0.9088	1.5366	0	-0.5821	0	9.2383	0	0	0	0	0	0	6.2554	0	2.6858	0	0	16.3036	5.9673	0	0	0	15.5024	0	0	0	0	0	0	0	158	520	187	451	51	21.265547	1.832512	1.985728	0.216851	2,812	6.047312	29.022411	20	3.035359	0.229514	2,036.9507	124.17592	160.26256	70	11,569	22,325	38.089489	10	11,452	42,084	181.41936	118	1,966	188	49.565681	6.253406	4.284369	808	391	12.612904	1.898023	16.946747	9.724252	6.976134	4.935788	3.256124	1.97036	0.546669	0.294674	0.151655	0.079609	0.041217	0.020961	2,325.0667	126.26157	4.294224	180	0.884023	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.411958	0.330949	0.172842	0.212121	0.086957	0.061002	0.036966	0.02485	0.02104	0.01572	0.01177	0.010029	0.006648	0.480455	12,796	71.777298	124.17592	94.75264	0	0	18.5	6	30	0	90	0	0	0	7	0	49	0	0	0	0	0	0	36	0	0	0	0	2,220.9644	2,223.6472	2,218.1013	2,761.0747	2,912.2449	2.10612	2.104106	2.10797	1.752545	1.67779	17	9	0.888889	1.665212	22.43251	14.879083	13.221214	10.879917	8.729959	6.288477	22.43251	14.879083	13.221214	10.879917	8.729959	6.088493	0.723629	0.450881	0.287418	0.175483	0.110506	0.06841	4.048278	278.18408	25.446608	11.799845	8.938277	9.686	0.572486	0.333008	0.182789	0.103149	85.083336	0	0	1	2	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	501.42075	28.375778	473.04495	45.246449	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	240.99654	0	58.561817	9.706819	36.484203	14.038015	34.319988	51.796631	112.40206	134.85938	31.029167	3.271739	7.98017	0	6.970751	651	{'generated_text': 'The molecule is a tertiary amino compound that is (1R)-1-(4-butylpyrrolidin-2-yl)-2-(2,4-difluorophenyl)ethan-1-amine in which the chiral centre has S configuration. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is an enantiomer of a (R)-nefopa.'}
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cc(OC)cnc1	BACE_656	1	null	7.39794	378.44751	2.0144	4	0	4	27	0	1	4	109.05	61.251999	103.4649	49.487	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	2	0	0	10	0	0	2	5	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	7.1549	0	0	32.594601	0	0	2.0437	9.4415	0	-0.3647	0	9.1663	0	0	0	0	0	0	6.2412	5.7393	2.7594	0	0	15.9665	7.4157	0	0	0	0	0	2.3946	0	0	0	0	0	3.5774	0	0	3.2595	0	0	1.0219	1.8883	0	-0.3647	0	9.1663	0	0	0	0	0	0	6.2412	5.7393	2.7594	0	0	15.9665	7.4157	0	0	0	0	0	2.3946	0	0	0	0	0	148	376.44446	182	396	48	19.879253	1.94012	2.088129	0.224285	1,707	4.863248	25.12863	23	2.500415	0.207499	162.23749	107.71602	130.15454	58	7,460	12,107.333	20.01646	10	7,728	20,005	126.44444	87	1,065	103	25.56958	6.188405	2.415537	524	242	8.962963	1.305899	14.917238	8.321366	6.250855	4.741538	3.009447	1.988381	0.55249	0.277379	0.142065	0.074087	0.038094	0.019687	1,326.9333	121.43428	3.372407	900	0.832137	6	4.222222	2.888889	1.717222	1.205556	0.711202	0.423611	0.260802	0.205008	0.102441	0.2	0.09596	0.060185	0.035045	0.025116	0.018716	0.01412	0.010031	0.009762	0.00788	0.468935	6,158	65.133476	107.71602	86.830582	0	0	13.944445	30	47	24	0	0	0	0	9	15	0	0	0	0	0	0	0	0	0	0	0	0	1,316.988	1,328.0637	1,317.1355	1,570.4034	1,623.7072	1.976446	1.96183	1.976259	1.704886	1.658264	11	6	0.833333	1.536196	19.371851	13.557715	12.245412	11.370372	8.519704	7.291871	19.018297	13.057715	11.747521	10.867017	8.211108	5.897752	0.704381	0.435257	0.266989	0.169797	0.103938	0.06481	3.674175	249.86931	20.759876	8.701742	6.762302	6.690633	0.587899	0.37354	0.20905	0.118671	61.25	0	0	2	2	0	0	0	27	30	22	22	4	4	1	1	40	-18	0.814815	-1.636364	0.181818	408.12698	0	408.12698	38.311676	45.37352	98.480621	46.35313	18.911983	5.065188	0	0	0	155.63086	9.751966	40.23315	9.706819	16.382317	0	25.739992	45.099949	73.408173	156.48097	20.071724	3.271739	7.98017	0	0	656	{'generated_text': 'The molecule is a member of the class of thiazolidinones that is 1,3-thiazolidine-2,4-dione in which the hydrogens at the 2 and 4 positions are substituted by methyl groups and in which the hydrogen attached to the nitrogen is substituted by a p-(2,4-dimethylphenyl)phenyl group. It is a thiazolidinone and a tertiary amino compound.'}
Fc1cc(ccc1C(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_666	1	null	7.356547	552.6239	3.8431	4	3	10	39	0	3	4	88.059998	103.918	138.3439	60.936001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	4	7	0	5	3	0	1	6	0	3	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	4	0	0	0	0	0	0	0	19.231701	19.8549	0	16.258499	4.0929	0	1.2244	9.3019	0	-0.9342	0	0	5.3024	0	5.6477	0	0	0	0	7.2522	0	0	17.767401	16.4055	9.605	0	0	0	63.570999	0	0	0	0	0	0	0	4.8079	2.8364	0	3.2517	1.3643	0	1.2244	1.5503	0	-0.3114	0	0	5.3024	0	5.6477	0	0	0	0	7.2522	0	0	17.767401	16.4055	9.605	0	0	0	15.8927	0	0	0	0	0	0	0	212	607	246	529	61	26.235361	1.766038	1.959524	0.195234	5,356	7.22807	35.056541	31	3.030731	0.215126	325,987.84	171.10938	218.27574	88.5	22,526	39,446	44.427349	16	23,086	68,686	274.66666	195	3,107	177	72.60318	6.145274	6.048087	1,113	527	13.51282	1.884287	22.868681	13.460695	12.286479	7.018684	5.691019	3.70867	0.586376	0.320493	0.191976	0.096146	0.056347	0.033113	4,528.5381	291.49911	6.078383	840	0.961478	13.5	4.666667	4.0625	2.764444	1.534722	1.337959	0.977431	0.800957	0.66125	0.400571	0.321429	0.075269	0.066598	0.043194	0.026012	0.023892	0.016852	0.014052	0.011401	0.007028	0.5987	28,089	93.740799	171.10938	115.18541	0	0	23.25	16	45	0	122	0	0	0	22	0	126	0	0	0	0	0	0	18	0	0	0	0	4,668.9165	4,674.8101	4,664.1685	5,687.1841	5,992.8345	1.56829	1.566556	1.569359	1.300971	1.240186	17	9	0.888889	1.37297	28.587212	18.139397	19.198523	12.535606	11.341603	7.941264	28.587212	18.139397	19.198523	12.535606	10.878215	7.941264	0.733005	0.43189	0.299977	0.171721	0.112147	0.070904	4.634214	385.70172	31.694935	13.380352	13.082557	10.874086	0.607662	0.315224	0.167623	0.092689	103.91666	0	1	0	3	0	0	0	39	42	19	21	4	2	0.5	2	40	-19	0.487179	-2	0.105263	690.24878	1.780932	688.4679	83.99115	38.819675	89.010406	20.673861	64.640434	5.680174	0	0	25.182302	362.25079	28.171394	24.717337	27.216984	54.055416	0	39.497169	45.445873	299.93298	87.100166	34.435734	15.387257	8.188327	0	26.100143	666	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.'}
S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_728	1	null	7.21467	521.68762	0.2428	3	3	9	36	0	4	3	112.9	88.834999	136.60899	62.669998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	5	5	0	7	3	0	1	5	0	1	0	0	1	0	1	0	0	1	0	0	0	0	1	3	0	0	0	0	1	0	0	0	1	0	0	0	24.2054	11.157	0	27.6348	4.0804	0	1.2197	10.9056	0	1.8092	0	0	5.0573	0	4.8972	0	0	3	0	0	0	0	17.7012	51.816002	0	0	0	0	19.135401	0	0	0	-2.3525	0	0	0	4.8411	2.2314	0	3.9478	1.3601	0	1.2197	2.1811	0	1.8092	0	0	5.0573	0	4.8972	0	0	3	0	0	0	0	17.7012	17.271999	0	0	0	0	19.135401	0	0	0	-2.3525	0	0	0	188	450.02368	214	359.46155	55	23.462772	1.728	1.918884	0.206448	4,647	7.376191	33.35799	25	3.232464	0.243046	107,480.34	148.60126	199.11368	77.666664	19,130	29,237.924	47.51852	14	19,192	44,406.848	258.16666	183	2,706	196	58.078979	6.651353	5.10756	1,089	528	14.666667	2.537037	22.143417	13.085263	12.120365	7.274327	5.419334	3.317549	0.615095	0.344349	0.216435	0.113661	0.066905	0.03903	3,853.8333	180.98447	6.101546	216	1.033047	12	4.444445	3.375	2.648889	1.388889	1.139592	0.720486	0.669942	0.4425	0.289154	0.315789	0.079365	0.061364	0.049979	0.027233	0.023257	0.01441	0.015226	0.010793	0.007414	0.597416	25,769	83.142944	148.60126	113.58612	0	0	20.277779	24	88	22	17	0	0	0	44	16	28	0	0	0	7	0	0	0	0	0	0	0	3,875.0581	3,956.9749	3,874.2737	4,764.7085	4,929.8789	1.804447	1.761022	1.804726	1.484335	1.441817	19	10	0.9	1.508421	26.922998	17.584557	18.533466	12.555261	10.722618	7.604795	26.672998	16.731003	17.247234	11.740486	9.692589	6.679252	0.740917	0.44029	0.307986	0.183445	0.119662	0.078579	4.459353	328.57816	30.975285	13.196901	12.905435	11.354939	0.602017	0.315107	0.159126	0.088725	88.388885	0	0	0	3	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	683.41333	-1.718616	685.13196	83.020203	67.237328	114.93381	0	7.938765	10.364537	0	0	17.775217	382.14346	14.919882	17.938335	58.091949	0	0	65.23716	27.648426	154.64345	237.21596	48.377659	6.176333	8.188327	7.98017	36.995682	728	{'generated_text': 'The molecule is a sulfonium compound that is the tetraation of the sulfonamide nitrogen of oxymetazoline. It has a role as an antibacterial drug, an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a sulfonium compound, an organic cation and a member of pyrroles.'}
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1	BACE_731	1	null	7.21467	408.8559	3.8857	3	1	3	29	0	1	4	80.370003	71.363998	109.6913	52.294998	1	1	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	0	1	1	0	10	0	0	2	7	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	0	4.1335	2.0694	0	30.406601	0	0	1.934	10.2478	0	0.29	0	9.4924	0	0	4.4355	0	0	0	6.655	5.1896	0	0	0	14.8177	0	0	0	0	18.0364	0	0	0	0	6.8865	0	0	4.1335	2.0694	0	3.0407	0	0	0.967	1.464	0	0.29	0	9.4924	0	0	4.4355	0	0	0	6.655	5.1896	0	0	0	14.8177	0	0	0	0	18.0364	0	0	0	0	6.8865	0	0	158	415.60495	188	427.11111	50	20.977865	1.901639	2.061378	0.218333	2,300	5.665025	27.355303	24	2.90525	0.229725	406.36929	115.31133	146.34763	62.833332	10,060	16,586.111	26.848989	11	10,570	28,264.555	158.6207	112	1,352	131	37.738064	6.757434	2.137123	724	333	11.482759	1.671819	15.616564	9.021633	7.115229	4.9597	3.537267	1.962816	0.538502	0.281926	0.151388	0.079995	0.043137	0.022823	1,757.5619	150.2785	4.441793	1,260	0.845778	7.5	4.444445	2.75	2.271111	1.229167	0.71102	0.538194	0.336105	0.21125	0.222834	0.234375	0.094563	0.055	0.049372	0.02998	0.018711	0.015377	0.011203	0.008125	0.010611	0.516706	9,849	68.713364	115.31133	89.274704	0	0	15.166667	35	21	0	23	33	0	0	0	0	7	6	0	0	0	0	0	0	11	0	0	0	1,795.6205	1,810.0039	1,794.5026	2,230.0212	2,346.0693	1.753581	1.743617	1.754368	1.42879	1.36171	15	8	0.875	1.378449	21.095648	14.142668	13.651995	11.274186	9.445204	6.323063	20.595648	13.853992	13.243747	10.985512	9.278537	6.108987	0.710195	0.432937	0.281782	0.177186	0.113153	0.071035	3.942327	263.93494	22.586006	9.488083	7.790657	7.389583	0.597003	0.350314	0.186827	0.104709	71.361115	0	0	0	4	0	0	0	29	32	22	23	4	3	0.75	1.333333	43	-20	0.758621	-1.818182	0.136364	430.10931	0	430.10931	33.844395	71.683586	82.992699	10.921895	17.356876	12.281507	4.699446	0	17.775217	178.5537	0	40.498199	33.738289	0	0	61.227066	55.851967	79.561592	104.00214	47.538597	0	0	7.691464	0	731	{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a 2-(4-chlorophenyl)-2-methylpropyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and a cyclooxygenase 3 inhibitor. It is a pyrazolidine, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.'}
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(=O)[O-])C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_751	1	null	7.154902	636.68549	3.8486	4	3	14	46	0	2	4	140.53999	123.67	162.82359	76.122002	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	1	1	1	0	0	0	0	0	0	0	3	6	0	11	2	0	3	7	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	2	1	0	1	1	2	0	0	0	0	0	0	0	12.5915	15.0571	0	33.900501	1.4587	0	0.4135	8.8866	2.9097	0	0	0	4.7821	0	5.5447	0	0	0	0	0	3.6866	2.882	17.547899	35.622799	7.968	0	13.7791	18.7698	35.124901	0	0	0	0	0	0	0	4.1972	2.5095	0	3.0819	0.7294	0	0.1378	1.2695	1.4548	0	0	0	4.7821	0	5.5447	0	0	0	0	0	3.6866	2.882	17.547899	17.811399	7.968	0	13.7791	18.7698	17.562401	0	0	0	0	0	0	0	234	714	272	645	73	31.440741	1.81579	1.980787	0.178342	8,198	7.920773	39.923481	28	3.270329	0.197052	460,081.84	214.86453	269.26065	103	34,067	60,057	63.88847	16	34,754	106,986	356.43478	240	5,356	286	83.752922	6.826646	3.124628	1,462	700	15.217391	2.009452	25.964355	15.006835	11.198999	7.745754	5.138535	3.222298	0.564443	0.306262	0.164691	0.089032	0.047579	0.025574	7,238.1147	397.20239	5.713862	1,044	0.918786	10.5	5.111111	4.013889	2.903889	1.983056	1.559411	0.972293	0.918903	0.632199	0.575868	0.214286	0.075163	0.054985	0.039779	0.027165	0.019992	0.012308	0.011632	0.007805	0.007289	0.463115	45,694	111.43652	214.86453	139.82518	0	0	27	34	166	0	72	0	0	0	138	0	132	0	0	0	0	0	0	4	0	0	0	0	6,778.4463	6,787.7583	6,776.6118	8,878.0596	9,452.6865	1.752604	1.750316	1.752881	1.355143	1.276481	20	10	1	1.452833	33.379742	21.997641	19.894236	16.031609	12.658539	9.031863	33.379742	21.997641	19.894236	16.031609	12.658539	8.794865	0.725647	0.448931	0.292562	0.184271	0.117209	0.072685	5.154892	477.11707	38.680557	18.756062	15.54582	15.771628	0.578571	0.333909	0.174498	0.098591	121.66666	0	0	1	3	0	0	0	46	49	21	23	4	2	0.5	2	44	-21	0.456522	-2	0.095238	784.72955	26.917662	757.81189	102.7618	102.43847	120.80996	21.378819	11.405319	16.425537	4.298225	0	35.550434	369.66101	71.24646	35.318058	43.034393	0	0	40.495079	77.415207	208.22612	223.41757	35.014828	0	15.87979	0	34.682064	751	{'generated_text': 'The molecule is an organoammonium salt formed from equimolar amounts of cyclohexylammonium and N-2-[(1,2-difluoro-2-methoxyethyl)carbamoyl]-2-methylpropanoyl-6-aminohexylamine. It is a carbohydrazide, a dicarboxylic acid diamide, an organoammonium salt and a tertiary carboxamide. It contains a cyclohexylammonium.'}
S1(=O)(=O)CC(Cc2cc(CC(OC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_769	1	null	7.107905	561.65228	3.0917	3	3	10	38	0	5	3	114.61	107.751	138.3382	61.209999	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	4	5	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	1	2	1	0	0	0	4	0	0	0	1	0	0	0	18.1054	9.4668	0	23.395599	2.6921	0	0	11.1525	0	-2.1568	0	9.486301	4.9524	0	0	0	0	0	0	0	0	0	17.7206	35.6511	7.4206	0	0	0	68.997101	0	0	0	-2.512	0	0	0	4.5264	1.8934	0	3.8993	0.673	0	0	1.8587	0	-1.0784	0	9.486301	4.9524	0	0	0	0	0	0	0	0	0	17.7206	17.8255	7.4206	0	0	0	17.2493	0	0	0	-2.512	0	0	0	202	589.02368	233	432.46155	62	24.15592	1.682657	1.88831	0.203464	5,058	7.194879	34.406773	28	3.090291	0.221806	1,036,145.9	164.39384	211.46487	85.666664	20,723	36,318.309	45.590027	16	20,686	62,016.77	266.21054	188	2,972	172	84.227684	6.568545	5.915428	1,048	511	13.447369	2.31856	22.35466	13.140748	11.994629	7.782544	5.673141	3.593772	0.588281	0.328519	0.196633	0.109613	0.065209	0.038232	4,296.5	191.42107	6.040752	216	0.985556	13.5	5.555556	3.9375	2.92	1.833333	1.324898	0.982639	0.785336	0.596875	0.433731	0.3375	0.091075	0.063508	0.050345	0.031609	0.022082	0.016655	0.015103	0.011938	0.009228	0.639813	26,843	90.43486	164.39384	120.07008	0	0	23.277779	9	52	11	62	0	0	0	41	15	134	0	0	0	37	0	0	27	0	0	0	0	4,284.9121	4,379.9004	4,280.1138	5,228.3159	5,414.8564	1.903398	1.856694	1.904936	1.59097	1.548357	17	9	0.888889	1.615848	28.715891	18.350721	19.787411	13.807958	11.11566	8.037843	28.465891	17.497169	18.501181	12.993183	10.085629	7.112299	0.749102	0.437429	0.303298	0.183003	0.115927	0.075663	4.445963	364.2746	32.77515	13.057057	11.962576	11.261765	0.612343	0.332649	0.157689	0.087522	107.30556	0	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	679.22742	1.780932	677.44647	67.02552	71.510376	96.723503	0	64.640434	10.364537	0	0	17.775217	351.18784	28.423664	12.853045	51.570648	54.055416	0	65.23716	21.714685	193.41629	179.90346	36.498634	0.980913	8.188327	0	26.385181	769	{'generated_text': 'The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of isoquinoline sulfate; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an isoquinoline sulfate.'}
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1	BACE_790	1	null	7.060481	594.64392	3.9589	4	3	12	43	0	2	5	99.389999	111.086	153.38409	71.668999	1	1	0	1	1	0	1	1	1	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	1	0	0	1	0	0	0	0	0	0	0	1	7	0	12	2	0	2	6	2	1	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	1	0	0	3	0	0	0	0	0	0	0	4.4882	16.365801	0	41.1217	2.0848	0	2.373	11.3918	3.9283	-3.8644	0	0	4.6591	0	5.902	0	0	0	0	0	3.3863	0	17.597099	34.532299	0	8.1045	0	0	47.4949	0	0	0	0	0	0	0	4.4882	2.338	0	3.4268	1.0424	0	1.1865	1.8986	1.9642	-3.8644	0	0	4.6591	0	5.902	0	0	0	0	0	3.3863	0	17.597099	17.266199	0	8.1045	0	0	15.8316	0	0	0	0	0	0	0	228	661	268	608	68	30.917492	1.904059	2.052403	0.179845	6,955	7.702104	37.965118	31	3.089139	0.206757	11,017.327	196.56406	247.6772	96	29,936	52,361	53.616009	15	31,579	95,574	323.48837	220	4,450	227	71.46283	6.7173	5.680674	1,278	592	13.767442	2.120065	23.863068	14.48841	10.899144	7.863515	5.106262	3.438838	0.554955	0.308264	0.162674	0.090385	0.049099	0.026658	6,058.1978	468.0491	6.306206	5,220	0.924792	9.5	5.333334	2.881944	2.475555	1.878333	1.234331	0.637188	0.674225	0.589691	0.344565	0.202128	0.079602	0.042382	0.036949	0.026455	0.017385	0.009956	0.010875	0.008801	0.005143	0.434532	38,335	105.06088	196.56406	130.14229	0	0	24.5	18	66	0	93	0	0	0	42	0	162	0	0	0	0	0	0	6	0	0	0	0	5,804.6191	5,812.6382	5,801.1621	7,373.7246	7,825.186	1.443232	1.441408	1.443737	1.146035	1.083414	17	9	0.888889	1.208508	30.561903	20.63438	19.257339	15.652383	11.856734	9.183405	30.561903	20.63438	19.257339	15.652383	11.856734	8.494574	0.710742	0.439029	0.287423	0.179912	0.114007	0.071383	5.050864	444.59143	34.166111	15.609283	14.419142	12.402523	0.587348	0.340778	0.178443	0.102744	111.08334	0	0	2	3	0	0	0	43	47	26	28	5	3	0.6	1.666667	53	-25	0.604651	-1.923077	0.115385	699.55646	17.68915	681.86731	56.940247	102.43847	105.19844	35.975391	66.30806	4.684363	0	0	0	328.01147	27.180967	35.876671	7.226261	54.055416	0	78.945702	43.810513	171.59502	191.80719	34.416637	4.681965	23.859961	0	26.100143	790	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.'}
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(F)cc1	BACE_803	1	null	7.045757	366.41199	2.2363	3	0	3	26	0	1	4	99.82	63.751999	97.218102	46.924	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	0	10	0	0	2	5	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	3.5402	0	0	29.424299	0	0	1.7704	6.5108	0	-0.5539	0	9.0134	0	0	0	0	0	0	6.0408	5.4222	2.6304	0	0	15.6921	0	0	0	0	17.0285	0	2.2952	0	0	0	0	0	3.5402	0	0	2.9424	0	0	0.8852	1.3022	0	-0.5539	0	9.0134	0	0	0	0	0	0	6.0408	5.4222	2.6304	0	0	15.6921	0	0	0	0	17.0285	0	2.2952	0	0	0	0	0	144	388.44446	178	395	47	19.186106	1.937888	2.091595	0.2283	1,485	4.569231	24.158337	23	2.410986	0.200673	154.02597	103.29802	122.7055	56.5	6,544	11,059.667	18.307692	10	6,799	19,036.666	114.23077	78	942	86	34.13052	6.478415	2.552091	461	212	8.153846	1.165681	13.886955	7.903959	5.992933	4.535676	2.890939	1.893319	0.534114	0.27255	0.139371	0.071995	0.037063	0.018933	1,139.2333	108.05548	2.912146	900	0.817651	5.5	4.444445	3.013889	1.739444	1.281944	0.900499	0.514775	0.19757	0.089699	0.029383	0.189655	0.103359	0.064125	0.036238	0.027275	0.023697	0.016606	0.007903	0.0069	0.007346	0.475759	4,996	63.072727	103.29802	83.454247	0	0	13.694445	30	17	24	26	0	0	0	0	5	7	0	0	0	8	0	0	0	0	0	0	0	1,144.4108	1,155.479	1,143.6389	1,345.474	1,397.3502	2.044214	2.027035	2.045232	1.779838	1.725906	10	5	1	1.589067	18.664743	13.036548	11.970048	11.101601	8.308675	7.091787	18.31119	12.536548	11.472157	10.598246	8.00008	5.697669	0.704277	0.432295	0.266794	0.168226	0.102565	0.063307	3.56854	240.52135	19.74444	8.053381	6.221752	6.11575	0.59334	0.374802	0.210682	0.119976	63.75	0	0	2	2	0	0	0	26	29	22	22	4	4	1	1	40	-18	0.846154	-1.636364	0.181818	371.19925	0	371.19925	25.618038	45.37352	98.480621	36.601162	18.911983	5.680174	0	0	17.775217	122.75853	0	40.23315	27.482035	16.382317	0	17.159994	51.723618	73.592758	107.62157	25.751898	3.271739	7.98017	0	0	803	{'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-dimethylthio, p-fluorophenyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a member of pyrazoles, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic amine.'}
S(=O)(=O)(Nc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C	BACE_810	1	null	7.031517	566.72333	3.1891	3	4	11	39	0	3	3	120.49	100.252	147.0558	65.862	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	5	7	0	6	2	0	1	6	0	2	0	0	1	0	2	0	0	0	0	0	0	0	1	3	0	0	0	0	2	0	0	0	1	0	0	0	22.883301	22.240299	0	21.872101	2.3337	0	1.3395	11.9661	0	3.5198	0	0	5.6875	0	11.2274	0	0	0	0	0	0	0	18.2857	49.900902	0	0	0	0	35.167198	0	0	0	-2.6129	0	0	0	4.5767	3.1772	0	3.6454	1.1668	0	1.3395	1.9943	0	1.7599	0	0	5.6875	0	5.6137	0	0	0	0	0	0	0	18.2857	16.6336	0	0	0	0	17.583599	0	0	0	-2.6129	0	0	0	204	521.02368	232	412.61539	60	25.136749	1.714286	1.905095	0.199455	5,034	6.793522	34.653965	27	2.890528	0.199917	388,137.53	173.61411	215.87163	85.166664	20,593	33,936.309	42.524654	15	20,527	54,930.309	258.15384	177	3,165	167	66.081795	5.786204	5.153202	974	475	12.179487	1.722551	23.780893	14.138488	12.576056	7.626133	5.651925	3.520215	0.609767	0.344841	0.206165	0.110524	0.062799	0.035558	4,492.6665	195.15469	5.680918	216	1.034524	14	4.444445	3.5	2.564444	2.3125	1.793469	1.046875	0.760141	0.46125	0.45026	0.341463	0.07286	0.058333	0.040069	0.033514	0.024236	0.013958	0.012669	0.009044	0.009189	0.606148	24,462	93.932762	173.61411	122.73115	0	0	22.527779	18	73	17	54	0	0	0	53	23	90	0	0	0	28	0	0	4	0	0	0	0	4,208.8779	4,317.1514	4,206.709	5,311.4355	5,489.5146	2.07317	2.028511	2.073839	1.66797	1.614353	15	8	0.875	1.750456	29.259861	18.986895	20.32798	12.685102	10.96268	7.514942	29.009861	18.060118	18.945587	12.234578	10.446334	7.16435	0.743843	0.440491	0.310583	0.177313	0.11607	0.072367	4.456806	383.62704	33.879303	14.235666	13.934555	12.366525	0.601058	0.303561	0.159602	0.094107	99.805557	0	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	729.94043	1.780932	728.15948	98.251244	55.263851	112.63777	0	7.938765	16.044712	0	0	35.550434	404.25363	18.41943	24.717337	35.550434	39.249611	0	35.366535	53.707146	342.24341	106.28611	33.568123	7.98017	8.188327	0	24.663788	810	{'generated_text': 'The molecule is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a sulfonamide, a member of piperidines, an organofluorine compound and an organic sulfide.'}
S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_811	1	null	7.026872	475.63901	3.765	2	3	7	33	0	4	4	105.38	77.000999	126.3732	58.237	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	3	5	0	6	4	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	2	0	0	0	0	1	0	0	0	1	0	0	0	15.176	12.458	0	24.730499	6.4847	0	0	14.1091	0	1.83	0	9.7497	5.0981	0	0	0	0	0	0	0	0	0	17.7202	35.569801	0	0	0	0	18.7847	0	0	0	-2.2893	0	0	0	5.0587	2.4916	0	4.1218	1.6212	0	0	2.3515	0	1.83	0	9.7497	5.0981	0	0	0	0	0	0	0	0	0	17.7202	17.784901	0	0	0	0	18.7847	0	0	0	-2.2893	0	0	0	182	393.02368	214	326.46155	54	22.769625	1.8	1.993693	0.209567	3,403	6.445076	30.643671	28	2.912919	0.228842	12,351.354	135.60796	175.24355	70.166664	14,633	21,394.615	33.961433	14	15,233	32,271.385	206.24243	148	1,922	127	51.746056	6.427795	5.057345	843	393	11.909091	2.044077	20.019625	12.484546	11.728925	7.833033	5.88892	3.784679	0.606655	0.346793	0.213253	0.116911	0.069281	0.040695	2,806.3333	212.09459	5.375065	648	1.040379	10.5	4.277778	3.1875	2.595	1.309167	0.861179	0.777778	0.725616	0.413133	0.156211	0.291667	0.082265	0.059028	0.0519	0.027855	0.020027	0.016548	0.015439	0.010328	0.005579	0.575057	16,301	77.897133	135.60796	104.28054	0	0	17.527779	9	37	11	11	0	0	0	12	6	23	0	0	0	7	0	0	0	0	0	0	0	2,863.8572	2,936.8157	2,862.9385	3,370.2112	3,438.3403	1.585804	1.541382	1.586161	1.353479	1.330839	15	8	0.875	1.338582	24.215891	16.280025	17.321716	12.751419	10.53295	7.847813	23.965891	15.426472	16.035486	11.36173	9.502921	6.866713	0.726239	0.428513	0.291554	0.177527	0.111799	0.074638	4.25302	308.30988	26.502689	11.661364	10.142954	9.365378	0.612698	0.340487	0.170548	0.098973	78.055557	1	0	0	3	0	0	0	33	36	21	21	4	4	1	1	38	-17	0.636364	-1.619048	0.190476	591.85675	6.230293	585.62646	51.94397	71.510376	86.719269	4.449362	10.58502	10.364537	0	0	17.775217	338.50897	18.41943	12.853045	51.570648	0	0	65.23716	28.92137	209.43065	136.07368	36.498634	0	8.188327	0	24.663788	811	{'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.'}
Brc1cc2c(n(cc2)CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(=O)C)c(Cl)c2)cc1	BACE_827	0	null	6.974694	512.20721	2.095	2	2	7	30	0	0	3	100.75	70.141998	116.0527	55.013	1	1	0	1	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	1	1	0	1	2	0	7	0	0	3	5	2	0	0	0	0	0	3	0	0	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	0	2	1	0	3.276	3.7177	0	22.8563	0	0	4.3991	7.6352	4.1118	0	0	0	0	0	14.9395	0	0	0	0	0	0	3.369	0	29.567101	0	0	0	0	0	0	0	0	0	15.3191	4	0	3.276	1.8588	0	3.2652	0	0	1.4664	1.527	2.0559	0	0	0	0	0	4.9798	0	0	0	0	0	0	3.369	0	14.7835	0	0	0	0	0	0	0	0	0	7.6596	4	0	154	387.2771	177	394.25925	44	20.402502	1.8	1.974042	0.22139	2,983	6.857472	29.027435	20	3.197417	0.2738	6,170.4053	112.49134	158.25316	64.916664	12,592	19,872.223	31.524445	11	12,881	31,682.691	198.86667	148	1,526	130	33.734066	5.333904	1.936972	881	418	13.933333	2.08	15.930619	8.887306	6.577833	4.206973	2.768869	1.638347	0.531021	0.277728	0.146174	0.07649	0.040719	0.021845	2,549.8794	142.93973	6.772742	174	0.833185	8	3.333333	2.604167	2.052778	0.871944	0.690612	0.442744	0.269597	0.2425	0.139072	0.25	0.074074	0.059186	0.048876	0.023566	0.023814	0.014758	0.010369	0.0097	0.005563	0.514343	15,677	66.323631	112.49134	103.35087	0	0	15.708333	52	66	0	0	64	49	0	12	0	0	28	26	0	0	0	0	0	0	0	4	30	2,307.9063	2,356.7615	2,307.0422	3,220.5017	3,442.4011	1.736052	1.708984	1.736414	1.246454	1.16403	18	9	1	1.35937	23.836134	15.377955	15.082167	11.198576	9.580994	7.076305	21.836134	14.223254	13.524088	10.010345	8.265516	5.723652	0.727871	0.444477	0.300535	0.182006	0.121552	0.081766	4.148083	249.3233	26.298628	12.410769	12.11542	10.87954	0.586984	0.32288	0.178308	0.101571	74.138885	0	0	1	2	0	0	0	30	32	15	17	3	1	0.333333	3	33	-16	0.5	-2.133333	0.066667	485.09167	10.525093	474.56659	52.720055	51.479984	117.37054	10.921895	4.301667	8.901308	4.298225	0	0	235.09799	-0.300915	35.876671	23.825397	6.521303	0	84.444756	54.12624	88.543678	111.94462	30.107586	0	15.96034	0	34.041992	827	{'generated_text': 'The molecule is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 7-chloro-alpha,beta-didehydrotryptophan. It is a conjugate acid of a 2-imino-3-(7-chloroindol-3-yl)propionate(1-). It is a tautomer of a 7-chloro-alpha,beta-didehydrotryptophan.'}
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)cc2)ccc1F)N	BACE_830	0	null	6.966576	462.34579	3.4581	5	1	6	32	0	1	3	98.830002	106.919	97.518402	43.724998	1	1	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	2	0	6	0	0	2	5	0	3	0	1	0	0	1	0	0	0	1	1	0	0	0	1	2	0	0	0	6	0	0	0	0	0	0	0	3.0414	-0.4084	0	13.724	0	0	0.4117	2.6435	0	-8.4021	0	8.395001	0	0	3.9824	0	0	0	5.1973	4.9765	0	0	0	14.6962	12.497	0	0	0	94.681297	0	0	0	0	0	0	0	3.0414	-0.2042	0	2.2873	0	0	0.2058	0.5287	0	-2.8007	0	8.395001	0	0	3.9824	0	0	0	5.1973	4.9765	0	0	0	14.6962	6.2485	0	0	0	15.7802	0	0	0	0	0	0	0	172	700	201	569	54	20.860083	1.721973	1.919141	0.218949	3,245	6.542339	30.06311	25	3.067235	0.243706	22,729.141	129.0891	169.31793	78	13,475	30,011	34.664063	13	13,528	66,398	202.8125	147	1,786	152	84.076096	6.491808	5.788738	850	409	12.78125	2.121094	16.342625	8.93581	6.947123	4.56751	2.833178	1.557858	0.510707	0.262818	0.133599	0.0725	0.036795	0.018328	2,639.3333	138.98169	5.586374	216	0.788454	11	5.777778	3	2.768889	1.409722	0.791837	0.671875	0.493323	0.234375	0.251811	0.323529	0.111111	0.055556	0.056508	0.02877	0.019313	0.02036	0.015416	0.007102	0.010072	0.637665	16,234	74.779861	129.0891	97.373505	0	0	22	35	75	0	204	0	0	0	28	0	154	0	0	0	0	0	0	150	0	0	0	0	2,514.625	2,521.1311	2,508.8152	3,783.9968	4,145.3364	1.974648	1.970323	1.977846	1.362102	1.254344	16	8	1	1.533455	23.733841	14.805281	15.505303	11.407342	8.560807	6.354255	23.733841	14.805281	15.505303	11.407342	8.560807	6.354255	0.741683	0.435449	0.298179	0.181069	0.111179	0.074756	4.066484	288.49005	26.255285	10.098593	8.748859	8.285669	0.613095	0.334372	0.159852	0.095329	106.91666	0	0	0	3	0	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	468.15494	0	468.15494	43.354622	37.363598	75.941307	29.152302	66.408485	15.429726	40.736389	0	17.775217	141.9933	19.503931	30.791382	79.482048	54.055416	0	0	53.205711	40.202946	124.38979	54.161758	-5.536391	9.75903	7.691464	0.44787	830	{'generated_text': 'The molecule is a trifluoroacetamide resulting from the formal condensation of the amino group of 5-[(2,6-difluorophenyl)(2-fluoroethoxy)methyl]-1,2-oxazole-3-carboxylic acid with the trifluoroacetamide group of trifluoroacetic acid. It is a member of isoxazoles, a trifluoroacetamide, an aromatic amide, a secondary amino compound and a member of monofluorobenzenes.'}
S(=O)(=O)(N(c1ccccc1OC)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C	BACE_854	0	null	6.89963	637.80933	3.5496	5	4	14	45	0	4	4	150.03	106.918	172.3575	79.207001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	3	7	0	13	4	0	2	5	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	0	1	0	0	0	11.867	21.8281	0	46.966599	6.2588	0	3.1021	9.7609	0	0	0	0	5.0842	0	12.4947	0	0	0	0	0	2.8517	0	18.198299	70.8908	8.1093	0	0	0	0	0	0	0	-3.051	0	0	0	3.9557	3.1183	0	3.6128	1.5647	0	1.5511	1.9522	0	0	0	0	5.0842	0	6.2473	0	0	0	0	0	2.8517	0	18.198299	17.7227	8.1093	0	0	0	0	0	0	0	-3.051	0	0	0	228	567.02368	262	487.76923	70	31.205173	1.85567	2.000602	0.179014	8,040	8.121212	39.569633	27	3.350637	0.209254	46,157.262	206.55164	263.64499	96.666664	33,848	51,957.078	59.762962	14	35,040	81,901.844	357.33334	247	4,965	286	65.731102	6.621473	5.611933	1,468	697	15.488889	2.455309	26.484827	16.140957	12.360463	8.546048	6.045385	3.300979	0.588552	0.33627	0.18728	0.10422	0.058693	0.031141	7,270.3335	407.55634	6.946615	1,296	1.00881	9.5	5.111111	3.5	3.026667	1.951389	1.300408	0.744792	0.690854	0.538125	0.438017	0.197917	0.077441	0.05	0.041461	0.024091	0.016888	0.011116	0.010966	0.008279	0.006739	0.43816	46,936	108.20534	206.55164	143.91048	0	0	24.777779	40	172	30	0	0	0	0	128	34	0	0	0	0	0	0	0	0	0	0	0	0	6,671.6606	6,800.6641	6,672.9224	8,929.9492	9,372.1582	1.646823	1.617535	1.646515	1.238818	1.179897	20	10	1	1.37027	32.648766	22.456238	21.006638	16.06506	13.193533	8.863503	32.398766	21.561901	19.656958	15.340171	12.33347	8.146616	0.719973	0.449206	0.297833	0.187075	0.119742	0.076855	5.156607	455.87167	38.304337	19.041241	16.171848	16.208046	0.578386	0.331223	0.175675	0.099008	106.47222	0	0	0	4	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	813.30981	1.780932	811.52887	82.562546	128.40863	138.26758	9.751966	4.126243	14.433915	0	0	0	435.75897	28.171394	42.655674	6.779002	33.795429	-0.87756	81.988068	68.915016	240.09441	224.24309	38.471451	0.55013	15.87979	7.98017	24.663788	854	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.'}
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(OC)CC1)c1cc(ccc1)C(C)(C)C	BACE_871	0	null	6.853872	503.6442	3.4496	3	3	10	36	0	2	3	75.169998	86.500999	136.4211	61.310001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	5	6	0	7	3	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	2	0	0	0	0	0	0	0	24.007601	18.819	0	27.063	4.6918	0	1.3796	10.0342	0	3.882	0	0	5.7661	0	5.856	0	0	0	0	0	0	0	18.2071	16.6229	9.6294	0	0	0	35.033199	0	0	0	0	0	0	0	4.8015	3.1365	0	3.8661	1.5639	0	1.3796	2.0068	0	1.941	0	0	5.7661	0	5.856	0	0	0	0	0	0	0	18.2071	16.6229	9.6294	0	0	0	17.5166	0	0	0	0	0	0	0	186	467	214	416	57	23.750454	1.756098	1.934279	0.205194	4,121	6.54127	32.585518	24	2.814733	0.208544	35,591.633	153.46065	194.92238	79	16,978	27,541	38.166668	13	17,000	43,764	228.94444	159	2,518	144	50.786686	5.742076	2.347025	852	413	11.472222	1.612654	22.113132	12.800241	11.218017	7.442858	5.28588	3.266153	0.614254	0.336848	0.203964	0.112771	0.064462	0.036698	3,616.1667	169.8231	5.34232	216	1.010545	11.5	4.666667	2.875	2.084445	2.020833	1.158367	0.887153	0.751575	0.4325	0.384144	0.302632	0.084848	0.050439	0.037222	0.035453	0.01899	0.015296	0.013918	0.00865	0.008351	0.567448	19,322	84.93129	153.46065	106.31916	0	0	20.5	4	28	0	28	0	0	0	24	0	56	0	0	0	0	0	0	4	0	0	0	0	3,611.1011	3,614.991	3,609.1399	4,430.9268	4,659.4985	1.921832	1.919934	1.922509	1.586785	1.514566	14	7	1	1.693797	26.509861	16.913671	16.565241	12.031969	9.707075	6.544589	26.509861	16.913671	16.565241	12.031969	9.707075	6.544589	0.736385	0.445097	0.301186	0.182303	0.118379	0.073535	4.328154	339.41119	30.424158	13.294972	11.666884	11.235787	0.592879	0.323461	0.163346	0.09362	86.5	0	0	0	3	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	694.51373	23.105251	671.40845	89.017082	46.453693	78.810722	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	28.423664	24.717337	35.550434	0	0	56.657166	36.54715	295.46548	153.0181	23.302103	7.98017	8.188327	0	24.663788	871	{'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(ccc1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O	BACE_877	0	null	6.853872	496.4808	2.4733	2	3	6	30	0	4	3	105.38	69.250999	124.3026	56.223	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	3	4	0	7	3	0	0	5	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	1	0	1	0	15.1229	9.3755	0	28.163	4.3823	0	0	12.724	0	1.8321	0	9.2597	5.063	0	0	0	0	0	0	0	0	0	17.372499	34.869099	0	0	0	0	0	0	0	0	-2.2454	0	4	0	5.041	2.3439	0	4.0233	1.4608	0	0	2.5448	0	1.8321	0	9.2597	5.063	0	0	0	0	0	0	0	0	0	17.372499	17.4345	0	0	0	0	0	0	0	0	-2.2454	0	4	0	160	320.09088	184	264.49857	47	19.879253	1.747573	1.93991	0.224285	2,653	6.098851	28.348991	23	2.932915	0.238666	7,093.9561	117.18278	154.68385	62.416668	11,112	15,653.447	29.191111	12	11,222	22,180.529	176.86667	125	1,556	122	39.664127	5.675856	4.943285	728	349	11.633333	1.991111	18.105412	10.962708	10.229972	6.517494	4.814477	3.045054	0.603514	0.342585	0.213124	0.116384	0.069775	0.041713	2,188.8333	122.70041	5.089189	216	1.027754	10	4.222222	2.75	2.288889	1.159722	0.835102	0.661458	0.555052	0.3525	0.136211	0.3125	0.087963	0.058511	0.055827	0.028993	0.021413	0.016536	0.015001	0.011371	0.005448	0.608115	12,105	68.737541	117.18278	102.88712	0	0	15.402778	9	37	11	0	0	11	0	12	6	0	0	23	0	0	0	7	0	0	0	0	0	2,201.5623	2,281.6929	2,201.1111	2,606.7927	2,642.6516	1.855135	1.789011	1.855379	1.5671	1.545628	15	8	0.875	1.550836	23.354084	15.374212	16.52183	12.032324	9.543345	7.003097	22.104084	13.943309	14.494017	10.412811	8.013314	5.767252	0.736803	0.435728	0.301959	0.185943	0.116135	0.079003	3.95887	261.48462	25.89418	10.689099	10.400905	9.226182	0.609484	0.32902	0.156227	0.091945	68.805557	0	0	0	3	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	554.11694	1.780932	552.336	49.186646	80.09037	86.719269	0	7.938765	5.067369	0	0	0	325.11453	31.272474	0	33.795429	0	0	65.23716	58.279034	159.71082	142.15147	30.81846	0	8.188327	0	24.663788	877	{'generated_text': 'The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by hydroxy and 2-amino-2-methylpropyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a sulfonamide group. It is a sulfonamide antibiotic, a member of pyrrolidin-2-ones, a tertiary alcohol and a primary amino compound.'}
Fc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_879	0	null	6.838632	354.3782	1.8025	4	0	1	26	0	1	4	80.809998	64.168999	93.933601	42.769001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	3	1	0	6	0	0	2	5	0	2	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	12.4953	2.0777	0	17.6513	0	0	2.3162	7.3877	0	0.7399	0	9.322	0	0	0	0	0	0	6.53	5.2561	2.8776	0	0	16.3717	8.7353	0	0	0	16.0109	0	0	0	0	0	0	0	4.1651	2.0777	0	2.9419	0	0	1.1581	1.4775	0	0.37	0	9.322	0	0	0	0	0	0	6.53	5.2561	2.8776	0	0	16.3717	8.7353	0	0	0	16.0109	0	0	0	0	0	0	0	150	410	184	420	49	18.492958	1.835294	2.036571	0.23254	1,489	4.581539	24.12837	26	2.420278	0.202902	911.41211	104.20873	122.75436	57.5	6,522	11,398	19.27219	12	6,712	20,098	114.53846	79	924	84	37.107807	6.048426	2.382262	460	213	8.192308	1.207101	14.78466	8.29791	7.33575	4.838648	3.626985	2.325359	0.568641	0.286135	0.159473	0.076804	0.041689	0.021732	1,040.5571	98.696114	2.648183	1,050	0.858404	8.5	4.444445	3.548611	2.445	1.545833	0.718458	0.567744	0.316972	0.249383	0.049383	0.293103	0.096618	0.072421	0.052021	0.034352	0.020527	0.021836	0.013207	0.015586	0.006173	0.619673	5,093	63.962914	104.20873	77.297447	0	0	14.25	30	39	0	30	0	0	0	5	0	17	0	0	0	0	0	0	0	0	0	0	0	1,169.4584	1,170.6637	1,168.7616	1,474.641	1,554.0499	2.023207	2.021464	2.023974	1.638027	1.564209	10	5	1	1.592437	18.689871	12.216782	12.57904	10.333597	8.79324	6.604045	18.689871	12.216782	12.57904	10.333597	8.79324	6.40406	0.718841	0.421268	0.273457	0.164025	0.101072	0.062785	3.498941	244.37987	19.265984	6.773353	5.489817	5.01905	0.614973	0.361298	0.20041	0.120728	64.166664	0	0	1	3	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	400.59903	0	400.59903	50.678848	23.623112	76.956314	31.595757	16.265728	10.745362	0	0	17.775217	172.95869	9.751966	40.23315	27.482035	0.447259	0	8.579997	48.307766	152.82343	75.68457	25.751898	3.556777	7.98017	0	0	879	{'generated_text': 'The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(dimethylamino)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of pyrimidines and an organic heterotricyclic compound. It is a conjugate base of a buspirone(1+).'}
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(F)(F)F)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_891	0	null	6.79588	661.68188	5.8643	4	3	14	47	0	2	4	100.41	131.25301	164.3167	75.875999	1	1	0	1	1	0	1	1	1	1	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	1	0	0	0	0	0	0	0	3	6	0	11	2	0	2	7	2	1	0	0	1	0	1	0	0	0	0	0	1	1	1	2	1	0	0	0	5	0	0	0	0	0	0	0	12.4869	14.7611	0	32.723999	1.3214	0	1.4349	7.9579	2.5232	-4.1719	0	0	4.7439	0	5.4672	0	0	0	0	0	3.619	2.7712	17.5355	35.609901	7.9541	0	0	0	84.265999	0	0	0	0	0	0	0	4.1623	2.4602	0	2.9749	0.6607	0	0.7175	1.1368	1.2616	-4.1719	0	0	4.7439	0	5.4672	0	0	0	0	0	3.619	2.7712	17.5355	17.804899	7.9541	0	0	0	16.853201	0	0	0	0	0	0	0	242	789	281	681	75	31.728422	1.790476	1.964176	0.177532	8,619	7.973173	40.546776	30	3.261175	0.193882	1,785,084.1	222.54388	276.46179	107.5	35,745	65,364	65.675873	17	36,401	120,330	366.76596	247	5,629	296	98.839859	6.788275	5.967506	1,495	717	15.25532	2.005432	26.281752	15.165534	11.409301	7.837379	5.187891	3.258429	0.559186	0.303311	0.160694	0.08806	0.047163	0.025259	7,599.4253	408.42575	5.707778	1,044	0.909932	12	5.555556	4.263889	3.023889	2.187778	1.737415	1.066043	1.017668	0.712199	0.641983	0.24	0.078247	0.056852	0.040319	0.02917	0.02145	0.013001	0.012411	0.008379	0.007735	0.499828	48,236	114.81094	222.54388	142.72432	0	0	28.75	34	102	0	168	0	0	0	54	0	203	0	0	0	0	0	0	88	0	0	0	0	7,124.9048	7,137.1353	7,118.2373	9,450.4551	10,125.5	1.775763	1.772993	1.776936	1.3607	1.275785	20	10	1	1.470949	34.302391	22.298283	20.953087	16.272984	12.805662	9.141465	34.302391	22.298283	20.953087	16.272984	12.805662	8.904467	0.729838	0.445966	0.295114	0.182843	0.116415	0.07181	5.178034	494.42969	39.491188	18.272179	15.643801	15.352981	0.585486	0.331344	0.169919	0.095869	131.25	0	0	1	3	0	0	0	47	50	21	23	4	2	0.5	2	44	-21	0.446809	-2	0.095238	791.78162	1.780932	790.00067	77.625069	102.43847	97.218269	21.378819	65.749443	16.425537	4.298225	0	35.550434	371.09735	28.171394	35.318058	43.034393	54.055416	0	31.915081	83.637657	208.22612	220.41048	35.014828	0	15.87979	0	36.118423	891	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.'}
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_897	0	null	6.769551	518.61578	2.3225	4	3	12	37	0	4	3	95.480003	93.834	135.70799	60.911999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	4	5	0	7	5	0	2	5	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	0	18.0518	12.8269	0	23.2883	7.1051	0	3.2213	7.6815	0	0	0	0	4.9472	0	6.067	0	0	0	0	0	3.9832	0	17.6576	36.5751	8.0099	0	0	0	35.0802	0	0	0	0	0	0	0	4.513	2.5654	0	3.3269	1.421	0	1.6106	1.5363	0	0	0	0	4.9472	0	6.067	0	0	0	0	0	3.9832	0	17.6576	18.2876	8.0099	0	0	0	17.5401	0	0	0	0	0	0	0	186	525	214	461	56	24.679167	1.776	1.948392	0.201296	4,756	7.141141	33.822727	22	3.081208	0.22242	87,843.102	154.27769	204.5463	82.5	19,708	32,978	44.353542	13	19,942	55,116	257.08109	168	3,296	205	61.417694	6.168535	2.3936	1,011	488	13.189189	1.869978	21.916189	12.771327	10.091071	7.025394	4.56495	2.809625	0.592329	0.32747	0.186872	0.104857	0.058525	0.034687	4,320.2666	197.5475	5.44475	180	0.98241	9	4.222222	3.409722	2.090555	1.264167	0.978776	0.650191	0.613772	0.390949	0.404451	0.230769	0.078189	0.060888	0.038714	0.025799	0.018823	0.011822	0.011581	0.007376	0.00793	0.483961	24,321	84.863762	154.27769	111.52092	0	0	21.75	14	65	0	46	0	0	0	51	0	78	0	0	0	0	0	0	4	0	0	0	0	4,134.6431	4,140.6035	4,132.9263	5,433.2144	5,792.5278	1.809338	1.806845	1.809822	1.390284	1.307341	17	9	0.888889	1.582881	27.112156	17.582626	16.074646	12.745343	9.934209	6.314221	27.112156	17.582626	16.074646	12.745343	9.934209	6.011471	0.732761	0.450837	0.297679	0.190229	0.127362	0.079098	4.569055	338.31924	31.410538	15.038321	13.191029	12.766534	0.583719	0.3382	0.174307	0.088003	93.833336	0	0	1	2	0	0	0	37	39	17	17	3	3	1	1	31	-14	0.459459	-1.647059	0.176471	689.02527	1.780932	687.24432	79.395317	76.698479	94.724991	9.751966	5.29251	16.425537	0	0	35.550434	371.18604	28.171394	42.655674	36.25539	0	0	37.771442	54.478653	226.52818	179.33723	35.014828	0	24.148668	0	24.663788	897	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.'}
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C	BACE_907	0	null	6.744728	587.75061	0.9639	5	4	8	41	0	3	3	150.03	99.584999	159.1731	69.470001	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	4	7	2	7	3	0	2	5	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	0	1	0	0	0	17.002899	18.327801	8.7705	27.2164	4.5544	0	2.0796	11.4416	0	0	0	0	5.1593	0	11.4262	0	0	0	0	0	2.9728	0	17.8624	68.067497	9.792	0	0	0	0	0	0	0	-2.8452	0	0	0	4.2507	2.6183	4.3853	3.8881	1.5181	0	1.0398	2.2883	0	0	0	0	5.1593	0	5.7131	0	0	0	0	0	2.9728	0	17.8624	17.016899	9.792	0	0	0	0	0	0	0	-2.8452	0	0	0	204	523.02368	231	424.76923	64	27.333973	1.789091	1.947764	0.191271	6,106	7.446342	36.542976	23	3.088392	0.210146	87,877.266	181.41609	232.79446	88.666664	25,190	39,154.23	48.142773	13	25,467	60,963.691	297.85367	210	3,602	225	63.245907	6.420756	5.352564	1,166	565	13.780488	2.110648	24.598076	14.624035	11.418671	7.442698	4.563117	2.855694	0.599953	0.340094	0.193537	0.106324	0.056335	0.03173	4,826.7534	199.67892	5.517167	552	1.020281	9.5	4.888889	2.5625	2.195555	1.993056	1.302857	0.78125	0.772991	0.5425	0.297419	0.22093	0.082863	0.040039	0.034306	0.028885	0.018095	0.010557	0.011712	0.009195	0.005832	0.456582	32,747	96.69487	181.41609	131.34598	0	0	23.277779	39	142	23	0	0	0	0	108	32	0	0	0	0	0	0	0	0	0	0	0	0	5,032.4644	5,146.9565	5,033.3657	6,733.9243	7,022.8779	1.989002	1.95018	1.98864	1.493536	1.428828	17	9	0.888889	1.648849	30.242989	20.345753	19.500219	14.55164	10.383017	7.550283	29.992989	19.451416	18.089535	13.750775	9.961422	7.258762	0.731536	0.452359	0.306602	0.19644	0.122981	0.080653	4.75419	394.67474	35.973248	17.849058	14.429691	15.660696	0.582898	0.322709	0.152123	0.085067	99.138885	0	0	0	2	0	0	1	41	43	25	26	3	2	0.666667	1.5	50	-24	0.609756	-1.92	0.08	769.46875	1.780932	767.68787	97.485252	94.683228	147.98311	0	10.007607	4.684363	0	0	0	414.62521	28.423664	42.655674	6.779002	33.175568	0	55.228733	52.765186	249.77837	218.50703	33.920502	0	23.571255	0	24.663788	907	{'generated_text': 'The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-[(2Z)-3-(4-methylisobutyl)-1-oxo-1,3-oxazolidin-2-yl]methyl-1,3-oxazolidin-2-ylbenzene-1-sulfonic acid with the primary amino group of N-(tert-butylcarbamoyl)-N-(tert-butyl)-N-[(2Z)-3-(4-methylisobutyl)-1-oxazolidin-2-yl]methyl-1,3-oxazolidin-2-yl]methyl-2-oxazolidin-2-yl]methanamine. It is a sulfonamide, a member of isoxazoles, an organic sulfide, a tertiary amino compound, a member of cyclopropanes and a sulfonamide antibiotic.'}
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccncc1)C	BACE_922	0	null	6.677781	613.67041	3.5389	4	3	13	43	0	3	4	124.59	117.502	156.0135	74.625	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	1	3	0	17	2	0	1	6	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	3	0	0	0	0	3	0	0	0	1	0	0	0	3.1953	6.8243	0	55.232498	1.8986	0	0.9165	9.8214	0	-3.8955	0	0	4.5784	0	5.6928	0	0	0	0	5.5604	2.6487	0	17.360701	50.1003	0	0	0	0	47.1726	0	0	0	-3.0765	0	0	0	3.1953	2.2748	0	3.249	0.9493	0	0.9165	1.6369	0	-3.8955	0	0	4.5784	0	5.6928	0	0	0	0	5.5604	2.6487	0	17.360701	16.7001	0	0	0	0	15.7242	0	0	0	-3.0765	0	0	0	222	667.02368	254	538.76923	66	29.701097	1.842857	1.995158	0.183491	7,194	7.966777	38.201931	28	3.258002	0.214871	36,013.418	192.97479	249.13036	95.166664	30,322	54,502.848	55.995674	14	31,378	100,517.08	334.60464	229	4,541	227	79.32383	6.429652	5.698128	1,347	639	14.860465	2.288805	23.575712	14.103109	10.717064	7.090742	5.014057	2.759476	0.548272	0.306589	0.164878	0.090907	0.051164	0.028158	6,408.6665	375.41168	6.756691	1,296	0.919768	10.5	4.888889	3.625	2.484444	1.715278	1.338776	0.539931	0.588309	0.54625	0.384349	0.228261	0.075214	0.054924	0.036536	0.024159	0.020284	0.008709	0.010321	0.008955	0.006101	0.467363	41,244	102.70589	192.97479	137.71712	0	0	25.027779	44	100	22	150	0	0	0	41	17	165	0	0	0	48	0	0	6	0	0	0	0	5,831.6221	5,955.1963	5,828.1445	7,679.7202	8,059.4292	1.642302	1.61174	1.642877	1.260607	1.202506	19	10	0.9	1.342958	31.286959	21.308191	21.042915	15.080827	12.654099	8.16393	31.036959	20.413853	19.693235	14.345125	11.787972	7.554781	0.72179	0.443779	0.302973	0.183912	0.120285	0.07709	5.027038	427.43076	36.164654	16.937037	15.644572	14.244699	0.587846	0.322866	0.169313	0.094216	117.05556	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	692.72388	1.780932	690.94293	35.788727	145.56862	133.27928	21.84379	63.474167	9.368727	0	0	0	283.40057	18.41943	27.380104	6.779002	87.850845	-0.87756	77.219978	58.290565	102.56598	249.23097	23.654478	0.230159	15.87979	0	26.100143	922	{'generated_text': 'The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide.'}
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C(F)F)(C)C	BACE_932	0	null	6.638272	467.5195	3.8832	2	3	10	33	2	2	3	65.940002	90.500999	113.3294	53.151001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	3	3	0	7	3	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	4	0	0	0	0	0	0	0	12.0583	7.8768	0	23.734501	0.8844	0	1.213	7.9401	0	2.0345	0	0	5.1795	0	5.5407	0	0	0	0	0	0	0	17.198	15.9659	0	0	0	0	70.608498	0	0	0	0	0	0	0	4.0194	2.6256	0	3.3906	0.2948	0	1.213	1.588	0	1.0172	0	0	5.1795	0	5.5407	0	0	0	0	0	0	0	17.198	15.9659	0	0	0	0	17.6521	0	0	0	0	0	0	0	174	519	204	426	52	21.671013	1.736842	1.928413	0.214813	3,451	6.535985	30.65218	24	2.912919	0.231072	27,571.438	133.08153	175.75276	75	14,292	26,171	33.307621	13	14,328	47,644	209.15152	151	1,919	122	63.545094	5.565688	3.833539	825	399	12.090909	1.790634	19.0466	11.064905	9.55534	6.456098	4.194047	2.724547	0.57717	0.31614	0.183757	0.102478	0.056676	0.033226	3,122	159.55983	6.044744	108	0.94842	11	4.777778	3.104167	1.706111	1.583056	1.062177	0.734375	0.470175	0.316242	0.288646	0.314286	0.097506	0.059696	0.034819	0.032307	0.021677	0.01669	0.011754	0.009583	0.008247	0.598318	16,611	75.7034	133.08153	98.004997	0	0	20	4	14	0	64	0	0	0	5	0	76	0	0	0	0	0	0	66	0	0	0	0	2,975.4761	2,980.0276	2,971.3904	3,695.4509	3,919.5891	1.807317	1.804958	1.809005	1.480195	1.404291	15	8	0.875	1.568302	24.38854	15.425195	15.323659	11.468821	8.540127	5.825087	24.38854	15.425195	15.323659	10.990267	8.540127	5.72092	0.739047	0.44072	0.294686	0.183171	0.115407	0.071512	4.185402	296.44733	27.353874	12.64268	10.502206	10.479584	0.602838	0.33985	0.162929	0.089428	92	1	0	0	2	0	0	0	33	35	15	15	3	3	1	1	27	-12	0.454545	-1.6	0.2	582.67584	6.230293	576.44556	55.853046	68.196526	68.80648	4.449362	7.938765	11.360349	36.036945	0	35.550434	294.48395	18.41943	24.717337	71.587379	0	0	46.35144	35.196827	206.06975	100.65902	34.259544	7.98017	12.771164	0	24.663788	932	{'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.'}
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(N(O)C(=O)C)CC1)c1cc(ccc1)C(C)(C)C	BACE_935	0	null	6.619789	546.66901	2.7602	4	4	10	39	0	2	3	106.48	99.667999	144.24899	64.582001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	5	6	0	7	3	0	2	5	0	2	0	0	1	0	1	0	0	0	0	0	1	0	2	2	0	0	0	0	2	0	0	0	0	0	0	0	23.2379	17.543301	0	26.710199	4.0242	0	2.5555	9.7336	0	3.6203	0	0	5.6664	0	5.8267	0	0	0	0	0	3.0366	0	34.167099	33.0546	0	0	0	0	35.1651	0	0	0	0	0	0	0	4.6476	2.9239	0	3.8157	1.3414	0	1.2778	1.9467	0	1.8101	0	0	5.6664	0	5.8267	0	0	0	0	0	3.0366	0	17.0835	16.5273	0	0	0	0	17.5825	0	0	0	0	0	0	0	202	533	233	480	63	25.254532	1.720588	1.910857	0.19899	5,112	6.898786	34.764954	26	2.884334	0.202452	328,419	172.09024	216.39948	86.5	20,910	35,598	45.688362	15	20,847	59,540	262.15384	176	3,360	168	63.672977	5.787443	2.383742	972	474	12.153846	1.696253	23.507561	13.54222	11.877717	7.800524	5.563105	3.472463	0.602758	0.330298	0.197962	0.108341	0.063217	0.036552	4,440.6665	192.89589	5.2389	216	0.990894	12.5	5.555556	3.375	2.284444	2.194444	1.401633	1.012153	0.821869	0.616875	0.541067	0.304878	0.092593	0.053571	0.036846	0.035394	0.021564	0.015572	0.013046	0.010281	0.009171	0.583744	25,061	93.191292	172.09024	114.68069	0	0	22.75	18	70	0	54	0	0	0	52	0	88	0	0	0	0	0	0	4	0	0	0	0	4,498.1904	4,503.2505	4,496.1558	5,550.5088	5,855.8198	1.953278	1.95127	1.95384	1.605735	1.528844	15	8	0.875	1.729238	28.957455	18.197033	18.154181	13.17484	10.331484	6.913657	28.957455	18.197033	18.154181	13.17484	10.331484	6.913657	0.742499	0.44383	0.30257	0.182984	0.117403	0.072775	4.502298	379.96982	33.385254	14.370652	12.335058	12.30174	0.599654	0.326548	0.158741	0.087822	99.666664	0	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	736.84686	23.105251	713.74158	88.830078	46.453693	121.33086	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	36.836971	42.655674	35.550434	0	2.861853	56.657166	36.54715	337.22729	108.20742	23.302103	7.98017	24.356825	0	24.663788	935	{'generated_text': 'The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino group of rolapitant. It is a conjugate acid of a rolapitant.'}
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_936	0	null	6.619789	739.82507	4.2982	7	3	18	52	0	5	4	151.88	136.41901	191.8476	88.588997	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	4	4	0	16	4	0	2	8	0	0	0	0	0	0	2	0	0	0	0	0	1	0	1	4	3	0	0	0	2	0	0	0	1	0	0	0	15.4229	8.024	0	53.1856	3.7061	0	1.6291	10.8652	0	0	0	0	0	0	11.1027	0	0	0	0	0	2.8844	0	17.884701	69.508598	27.5606	0	0	0	34.376598	0	0	0	-3.0069	0	0	0	3.8557	2.006	0	3.3241	0.9265	0	0.8146	1.3582	0	0	0	0	0	0	5.5514	0	0	0	0	0	2.8844	0	17.884701	17.3771	9.1869	0	0	0	17.188299	0	0	0	-3.0069	0	0	0	262	792.02368	298	638.76923	79	35.194157	1.808696	1.967593	0.168564	11,704	8.826546	44.240517	30	3.392439	0.193923	4,953,182	251.23647	316.53778	115.16666	48,806	83,878.461	79.556213	17	50,215	147,410.53	450.15384	302	7,704	362	97.443092	6.862026	5.550713	1,827	874	16.807692	2.214497	29.590633	17.078741	12.999569	8.691332	5.377319	2.968619	0.569051	0.310523	0.171047	0.095509	0.049333	0.026744	10,651.333	518.91901	6.371575	1,296	0.931568	13	5.777778	3.5	2.968889	2.277778	1.408163	1.253472	1.055934	0.853125	0.669115	0.236364	0.076023	0.044304	0.038557	0.028121	0.016186	0.013478	0.011115	0.008705	0.00697	0.472853	71,974	125.75616	251.23647	166.20688	0	0	30.527779	16	153	13	64	0	0	0	221	55	166	0	0	0	26	0	0	4	0	0	0	0	9,589.1475	9,740.998	9,587.709	13,469.711	14,225.511	1.743415	1.718307	1.74351	1.253572	1.188034	22	11	1	1.435958	38.087925	25.620941	24.397181	18.431185	14.077674	9.03764	37.837925	24.726604	22.986498	17.630322	13.656079	8.746119	0.727652	0.449575	0.302454	0.19374	0.125285	0.078794	5.625297	549.96844	45.088955	22.355522	19.892105	19.384367	0.58331	0.326522	0.162186	0.086301	135.97223	0	0	0	4	0	0	0	52	55	24	24	4	4	1	1	44	-20	0.461538	-1.666667	0.166667	883.72424	0	883.72424	84.659035	154.14862	133.32355	9.751966	10.007607	21.1099	0	0	35.550434	435.1731	46.398933	35.876671	49.108437	33.175568	0	85.799973	41.338226	185.45201	351.34091	31.662231	0	23.571255	0	0	936	{'generated_text': 'The molecule is an organosulfonate salt obtained by combining irinotecan with one molar equivalent of sulfuric acid. Used (in the form of its hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant(1+).'}
n1cc(ccc1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1	BACE_951	0	null	6.58	368.43439	1.7243	4	0	3	28	0	1	5	79.760002	57.751999	107.6077	51.071999	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	12	0	0	2	4	0	1	0	1	0	0	0	0	0	0	2	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.5514	0	41.168499	0	0	3.814	8.982	0	0.1941	0	9.767901	0	0	0	0	0	0	13.8929	11.5636	3.6084	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.5171	0	3.4307	0	0	1.907	2.2455	0	0.1941	0	9.767901	0	0	0	0	0	0	6.9465	5.7818	3.6084	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	156	366	192	414	51	22.246376	2.140127	2.213364	0.212017	1,807	4.780423	25.784912	25	2.462087	0.194862	12.041595	115.86198	135.51537	59	8,195	12,882	21.862246	9	8,841	21,469	129.07143	84	1,262	106	18.297606	2.358271	2.008272	551	246	8.785714	1.188776	15.362942	9.381361	6.949325	5.312795	3.924407	2.373892	0.548676	0.293168	0.151072	0.078129	0.041749	0.021195	1,331.1552	154.39256	2.920818	6,264	0.879503	4.5	3.777778	2.861111	1.42	0.965833	0.711156	0.441008	0.112387	0.072816	0.044995	0.140625	0.082126	0.0561	0.026792	0.017886	0.015131	0.011919	0.004014	0.003832	0.004999	0.358425	6,329	69.686798	115.86198	85.387115	0	0	13.5	81	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,416.6666	1,417.5807	1,416.8027	1,621.7203	1,678.4	1.801434	1.800328	1.80127	1.587917	1.538778	11	6	0.833333	1.422639	18.97648	13.787661	12.205218	11.072779	9.757875	6.861354	18.97648	13.787661	12.205218	11.072779	9.757875	6.66137	0.677731	0.430864	0.265331	0.162835	0.103807	0.062256	3.834632	273.29333	19.933594	8.625709	6.497501	6.140763	0.577447	0.359143	0.21882	0.129904	57.75	0	0	1	4	0	0	0	28	32	27	29	5	3	0.6	1.666667	55	-26	0.964286	-1.925926	0.111111	416.07639	0	416.07639	30.672407	62.533512	89.343987	43.68758	28.618801	0	0	0	0	161.22011	0	41.443398	10.154078	0	0	34.319988	46.018188	102.39642	151.06076	27.411821	3.271739	0	0	0	951	{'generated_text': 'The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(1-methylpyrrolidin-1-ium-1-yl)propyl group. It is a member of triazoles, a tertiary amino compound and a member of pyrrolidines.'}
O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cncnc1	BACE_956	0	null	6.568636	357.40851	2.2808	5	0	4	27	0	1	4	85.75	58.418999	104.2387	49.297001	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	0	0	11	0	0	2	5	0	1	0	1	0	0	0	0	0	0	2	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	7.5187	0	0	36.5159	0	0	3.4504	10.1249	0	-0.0386	0	9.3585	0	0	0	0	0	0	13.1873	10.8953	0	0	0	0	7.5553	0	0	0	0	0	0	0	0	0	0	0	3.7594	0	0	3.3196	0	0	1.7252	2.025	0	-0.0386	0	9.3585	0	0	0	0	0	0	6.5937	5.4477	0	0	0	0	7.5553	0	0	0	0	0	0	0	0	0	0	0	146	374	176	406	46	20.166935	1.98773	2.110497	0.222679	1,756	5.002849	25.335529	22	2.675667	0.213979	88.062477	106.12869	130.82343	57.5	7,689	12,738	23.045267	9	8,009	21,613	130.07408	86	1,190	110	19.567047	2.108287	2.160629	570	263	9.740741	1.379973	15.125306	8.548355	6.30293	4.634025	3.092251	1.872517	0.560197	0.284945	0.14658	0.077234	0.040688	0.020577	1,329.8	121.69662	3.205412	1,080	0.854836	6	4	2.076389	1.433333	1.285278	0.724127	0.535643	0.270369	0.141566	0.08642	0.2	0.093023	0.045139	0.032576	0.028562	0.018103	0.015304	0.009323	0.007078	0.008642	0.449108	6,519	64.111786	106.12869	81.886787	0	0	13.75	55	42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,338.5238	1,339.3369	1,338.6829	1,586.7086	1,648.3831	1.954971	1.953852	1.954763	1.684106	1.628209	13	7	0.857143	1.499274	18.85516	13.120159	11.743576	10.456908	8.280375	5.941044	18.85516	13.120159	11.743576	10.456908	8.280375	5.685301	0.698339	0.437339	0.273106	0.174282	0.108952	0.066108	3.756252	244.93112	20.280001	8.788534	7.077505	6.601166	0.582275	0.356377	0.194063	0.114287	58.416668	0	0	1	3	0	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	414.08978	0	414.08978	35.567368	73.653259	78.293121	27.786337	28.618801	18.328981	0	0	0	151.8419	9.751966	12.853045	38.297173	0	0	42.899986	37.717007	74.658592	150.57236	51.149063	0	-3.80942	0	0	956	{'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 phenols and a substituted aniline. It derives from an amiloride.'}
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncccc2)ccc1F)N	BACE_964	0	null	6.531653	364.32181	2.4671	4	1	3	26	0	1	3	89.599998	77.001999	85.605103	39.691002	1	1	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	7	0	0	2	4	0	2	0	1	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	3.1158	0.1862	0	18.535101	0	0	0.7432	2.7264	0	-4.0922	0	8.3993	0	0	4.1168	0	0	0	5.2371	5.1891	0	0	0	14.4586	6.3828	0	0	0	52.227402	0	0	0	0	0	0	0	3.1158	0.1862	0	2.6479	0	0	0.3716	0.6816	0	-2.0461	0	8.3993	0	0	4.1168	0	0	0	5.2371	5.1891	0	0	0	14.4586	6.3828	0	0	0	17.4091	0	0	0	0	0	0	0	140	490	167	435	46	17.682028	1.793104	1.974032	0.237812	1,639	5.043077	24.690353	21	2.651047	0.226159	1,384.3005	99.202667	125.27429	60.5	6,981	13,831	20.307692	10	7,062	27,220	126.07692	89	964	96	56.588871	6.399704	4.749675	524	249	9.576923	1.411243	13.670726	7.611827	5.879106	4.09356	2.565095	1.337693	0.525797	0.271851	0.139979	0.074428	0.037722	0.018841	1,325.3334	85.310867	4.044977	216	0.815553	7.5	4.888889	2.8125	2.217778	0.986111	0.60898	0.463542	0.32905	0.204375	0.115498	0.267857	0.116402	0.061141	0.054092	0.025285	0.019645	0.017829	0.01371	0.00929	0.007219	0.585251	6,222	60.364746	99.202667	78.745468	0	0	16.25	35	42	0	69	0	0	0	9	0	35	0	0	0	0	0	0	12	0	0	0	0	1,280.4108	1,283.2053	1,278.0465	1,749.4542	1,891.8789	2.12901	2.124955	2.131999	1.601408	1.492579	12	6	1	1.670153	18.949383	12.226982	12.023252	9.863175	7.58093	5.251277	18.949383	12.226982	12.023252	9.863175	7.58093	5.251277	0.728822	0.436678	0.286268	0.17933	0.111484	0.073962	3.564622	223.87151	20.555035	8.054421	6.169045	6.367651	0.603938	0.358115	0.180305	0.101623	77	0	0	0	3	0	0	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	388.15097	0	388.15097	36.517349	45.943596	75.941307	19.400335	12.353073	10.364537	40.736389	0	17.775217	129.11919	9.751966	40.23315	70.040283	0	0	8.579997	53.205711	51.12484	97.249977	47.324482	-5.536391	9.75903	7.691464	-1.273525	964	{'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 4 have been replaced by N-(fluoromethyl)phenyl and 3-amino-2-oxopropyl groups, respectively. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrrolidin-2-ones, a member of monofluorobenzenes, an aromatic ether and a primary amino compound.'}
S(=O)(=O)(N(c1ccccc1C#N)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C	BACE_970	0	null	6.508638	632.79279	3.4449	5	4	13	45	0	4	4	164.59	109.918	171.632	78.586998	1	1	0	1	1	1	1	1	0	0	0	0	1	0	1	0	1	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	2	7	0	13	4	1	2	5	0	0	0	0	1	0	2	0	1	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	0	8.052301	21.653	0	45.174198	6.1165	3.1193	2.9899	8.5957	0	0	0	0	5.043	0	12.3719	0	11.6156	0	0	0	2.5875	0	18.089701	69.850899	0	0	0	0	0	0	0	0	-3.1782	0	0	0	4.0261	3.0933	0	3.4749	1.5291	3.1193	1.4949	1.7191	0	0	0	0	5.043	0	6.186	0	11.6156	0	0	0	2.5875	0	18.089701	17.4627	0	0	0	0	0	0	0	0	-3.1782	0	0	0	228	571.02368	262	493.76923	70	31.205173	1.85567	2.000602	0.179014	8,040	8.121212	39.569633	27	3.350637	0.209254	46,157.262	206.55164	263.64499	96.166664	33,848	52,951.078	59.762962	14	35,040	84,989.695	357.33334	247	4,965	286	68.692299	6.593819	5.683044	1,468	697	15.488889	2.455309	26.023792	16.002192	12.317567	8.485379	5.996174	3.271517	0.578307	0.333379	0.18663	0.10348	0.058215	0.030863	7,270.3335	407.55634	6.946615	1,296	1.000137	9.5	5.111111	3.5	3.026667	1.951389	1.300408	0.744792	0.690854	0.538125	0.438017	0.197917	0.077441	0.05	0.041461	0.024091	0.016888	0.011116	0.010966	0.008279	0.006739	0.43816	46,936	108.20534	206.55164	143.14868	0	0	24.527779	82	183	35	0	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	0	0	6,672.7319	6,801.5781	6,673.9053	8,783.1523	9,196.3379	1.646094	1.616854	1.645804	1.254467	1.196878	20	10	1	1.37027	32.648766	22.456238	21.006638	16.06506	13.193533	8.863503	32.398766	21.561901	19.656958	15.340171	12.33347	8.146616	0.719973	0.449206	0.297833	0.187075	0.119742	0.076855	5.156607	455.87167	38.304337	19.041241	16.171848	16.208046	0.578386	0.331223	0.175675	0.099008	109.47222	0	0	0	4	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	790.12384	1.780932	788.3429	69.868912	128.40863	155.7149	0	23.876038	9.368727	0	0	0	402.88663	18.41943	42.655674	6.779002	52.077869	-0.87756	81.988068	68.915016	227.40077	187.77292	55.918789	0.55013	15.87979	7.98017	24.663788	970	{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of a copper phthalocyanine-disulfonic acid. It is a conjugate acid of a Luxol fast blue MBS (acid form).'}
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(N)c1)C(C)(C)C	BACE_973	0	null	6.497573	488.6329	3.5314	2	4	9	35	0	2	3	91.959999	84.834999	134.7016	60.188999	1	1	0	1	1	0	1	1	0	1	0	1	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	7	0	6	2	0	1	6	0	2	0	1	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.531601	22.796301	0	22.2493	2.4706	0	1.373	12.557	0	3.8335	0	10.9929	5.7467	0	5.8381	0	0	0	0	0	0	0	18.1348	16.5669	0	0	0	0	34.931499	0	0	0	0	0	0	0	4.8829	3.2566	0	3.7082	1.2353	0	1.373	2.0928	0	1.9168	0	10.9929	5.7467	0	5.8381	0	0	0	0	0	0	0	18.1348	16.5669	0	0	0	0	17.4657	0	0	0	0	0	0	0	182	441	209	406	55	23.057306	1.75	1.932434	0.208255	3,796	6.379832	31.801378	24	2.825134	0.209835	33,596.066	148.20316	187.67288	76.5	15,688	25,217	34.36898	13	15,735	39,636	216.91429	153	2,237	132	49.979435	5.713845	2.347125	825	399	11.4	1.588571	21.334641	12.539153	11.106507	7.123223	5.203128	3.259173	0.609561	0.338896	0.205676	0.1113	0.063453	0.03662	3,372.6667	162.78972	5.495874	216	1.016688	11.5	4.222222	3	2.364445	1.958333	1.061225	0.84375	0.620055	0.334375	0.384144	0.310811	0.078189	0.054545	0.042222	0.032639	0.017987	0.015625	0.012654	0.007776	0.009369	0.572449	17,486	82.709038	148.20316	102.26445	0	0	19.75	18	33	0	54	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	3,308.5356	3,312.2078	3,306.5645	3,994.4355	4,195.0522	1.92751	1.925558	1.928254	1.610208	1.538357	14	7	1	1.688858	25.802753	16.375666	16.419949	11.471601	9.580309	6.696309	25.802753	16.375666	16.419949	11.471601	9.580309	6.696309	0.737222	0.442586	0.304073	0.179244	0.116833	0.075239	4.234999	328.28583	29.438499	12.618457	11.43428	10.613383	0.595533	0.318918	0.168267	0.100012	84.833336	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	671.63635	1.780932	669.85547	83.956215	67.886734	88.878204	0	7.938765	16.044712	0	0	35.550434	371.38132	31.272474	24.717337	35.550434	0	0	35.366535	53.707146	309.37109	97.445267	43.373829	7.98017	8.188327	0	24.663788	973	{'generated_text': 'The molecule is a peptide cation obtained by protonation of the tertiary amino group of rolapitant. It is a conjugate acid of a rolapitant.'}
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C#N)c1cc(ccc1)C(C)(C)C	BACE_998	0	null	6.420217	498.62769	3.7118	3	3	9	36	0	2	3	89.730003	89.500999	136.6993	60.689999	1	1	0	1	1	1	1	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	6	0	7	3	1	1	5	0	2	0	0	1	0	1	0	1	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.3738	17.5842	0	26.528799	4.1129	4.4287	1.3305	9.6959	0	3.6758	0	0	5.6185	0	5.7809	0	12.8735	0	0	0	0	0	18.030701	16.4991	0	0	0	0	34.8204	0	0	0	0	0	0	0	4.8435	2.9307	0	3.7898	1.371	4.4287	1.3305	1.9392	0	1.8379	0	0	5.6185	0	5.7809	0	12.8735	0	0	0	0	0	18.030701	16.4991	0	0	0	0	17.4102	0	0	0	0	0	0	0	186	471	214	424	57	23.750454	1.756098	1.934279	0.205194	4,121	6.54127	32.585518	24	2.814733	0.208544	35,591.633	153.46065	194.92238	78.5	16,978	28,223	38.166668	13	17,000	46,084	228.94444	159	2,518	144	52.71035	5.7294	2.361516	852	413	11.472222	1.612654	21.652098	12.668572	11.186329	7.345072	5.205763	3.260116	0.601447	0.333384	0.203388	0.111289	0.063485	0.036631	3,616.1667	169.8231	5.34232	216	1.00015	11.5	4.666667	2.875	2.084445	2.020833	1.158367	0.887153	0.751575	0.4325	0.384144	0.302632	0.084848	0.050439	0.037222	0.035453	0.01899	0.015296	0.013918	0.00865	0.008351	0.567448	19,322	84.93129	153.46065	105.55736	0	0	20.25	20	35	0	56	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	3,611.8511	3,615.6162	3,609.8198	4,314.5469	4,520.1304	1.920737	1.918892	1.921441	1.618456	1.549341	14	7	1	1.693797	26.509861	16.913671	16.565241	12.031969	9.707075	6.544589	26.509861	16.913671	16.565241	12.031969	9.707075	6.544589	0.736385	0.445097	0.301186	0.182303	0.118379	0.073535	4.328154	339.41119	30.424158	13.294972	11.666884	11.235787	0.592879	0.323461	0.163346	0.09362	89.5	0	0	0	3	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	671.42114	23.105251	648.31592	72.771576	46.453693	86.553566	21.32432	26.221207	11.360349	0	0	35.550434	371.18604	18.41943	24.717337	35.550434	18.28244	0	56.657166	36.54715	291.15833	125.95451	23.302103	7.98017	8.188327	0	24.663788	998	{'generated_text': 'The molecule is a peptide cation obtained by protonation of the tertiary amino group of rolapitant. It is a conjugate acid of a rolapitant.'}
Clc1sc(cc1C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1)C	BACE_1023	0	null	6.327902	397.8812	2.5616	4	0	3	27	0	1	4	112.71	62.529999	106.6206	49.567001	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	2	0	0	8	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	2	1	0	0	1	0	0	0	0	0	0	1	0	0	1	0	0	7.4288	0	0	24.756201	0	0	1.8393	10.2291	0	-0.5599	0	9.113	0	0	0	0	0	0	6.14	10.6896	2.6776	0	0	15.9236	0	0	0	0	0	0	2.1948	0	0	7.7211	0	0	3.7144	0	0	3.0945	0	0	0.9197	1.7049	0	-0.5599	0	9.113	0	0	0	0	0	0	6.14	5.3448	2.6776	0	0	15.9236	0	0	0	0	0	0	2.1948	0	0	7.7211	0	0	150	364.04938	185	387.44446	49	19.591572	1.894737	2.065999	0.225926	1,643	4.680912	24.950304	24	2.424791	0.198052	584.58704	109.27623	129.1028	57.833332	7,185	11,395	19.989025	11	7,428	18,262.703	121.7037	80	1,126	99	28.87352	6.300502	2.549282	508	235	8.703704	1.165981	14.679468	8.190534	6.29697	4.614044	3.046924	1.975228	0.543684	0.273018	0.139933	0.070985	0.03671	0.018634	1,276.8	116.84633	3.008313	900	0.819053	6.5	4.444445	3.395833	1.816111	1.500833	0.903946	0.480938	0.285494	0.148449	0.06183	0.216667	0.098765	0.069303	0.036322	0.028862	0.021022	0.015029	0.01142	0.008732	0.008833	0.506123	5,654	66.03846	109.27623	87.709213	0	0	13.611111	56	25	33	0	33	0	0	0	5	0	5	0	0	0	2	0	0	0	0	0	0	1,262.8551	1,287.4692	1,262.5881	1,458.4813	1,492.3425	2.065452	2.031833	2.065771	1.818644	1.782995	11	6	0.833333	1.603718	20.034986	13.627318	13.384766	11.799191	9.672164	7.461666	19.181435	12.930395	12.123625	10.808559	8.644462	6.017315	0.710423	0.431013	0.269414	0.166286	0.10415	0.06268	3.614577	254.22328	21.197954	8.598901	6.727073	6.751078	0.596849	0.371398	0.212089	0.123688	62.527779	0	0	2	2	0	0	0	27	30	22	22	4	4	1	1	40	-18	0.814815	-1.636364	0.181818	397.54843	0	397.54843	35.638725	36.793522	97.160233	21.84379	18.911983	13.263793	1.444944	0	0.715659	171.77577	0	30.791382	28.590353	0.447259	15.935058	52.647068	31.783264	105.9537	76.050751	44.097675	3.271739	7.98017	0	0	1,023	{'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, 4-methylpiperidin-1-yl group and a methylsulfanyl group at positions 4 and 6 respectively. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a vasodilator agent. It is a member of pyrazolidines, a member of piperidines, an organosulfide and a tertiary amino compound.'}
Fc1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1	BACE_1029	0	null	6.309804	344.38489	3.1308	3	0	3	26	0	1	4	63.630001	59.918999	99.138702	47.987	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	12	0	0	2	5	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	3.8404	0	0	38.262901	0	0	3.276	8.5949	0	-0.167	0	9.2268	0	0	0	0	0	0	12.8555	5.6632	0	0	0	0	0	0	0	0	16.019199	0	0	0	0	0	0	0	3.8404	0	0	3.1886	0	0	1.638	1.719	0	-0.167	0	9.2268	0	0	0	0	0	0	6.4277	5.6632	0	0	0	0	0	0	0	0	16.019199	0	0	0	0	0	0	0	142	370	171	392	44	19.473787	1.987261	2.114867	0.226608	1,560	4.8	24.447447	22	2.618172	0.212508	82.643814	101.09693	123.92398	55.5	6,883	11,690	20.76923	9	7,198	20,392	120	80	1,040	92	24.225409	5.436369	2.249915	518	238	9.153846	1.254438	14.225159	8.275233	6.195869	4.48919	3.036478	1.838544	0.547121	0.285353	0.147521	0.0774	0.041033	0.020658	1,179.4	111.86526	3.11312	1,080	0.856059	6	4	2.076389	1.393333	1.222778	0.724127	0.535643	0.189736	0.131566	0.074074	0.206897	0.095238	0.047191	0.033175	0.02779	0.018567	0.016739	0.007589	0.008223	0.009259	0.461409	5,550	61.720398	101.09693	77.909424	0	0	13.25	30	0	0	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,194.2858	1,195.3514	1,193.5093	1,366.4452	1,419.7946	1.964596	1.963111	1.965439	1.742078	1.68591	12	6	1	1.513109	18.148054	12.582154	11.574474	10.048659	7.969757	5.823193	18.148054	12.582154	11.574474	10.048659	7.969757	5.567451	0.698002	0.433867	0.275583	0.173253	0.107699	0.066279	3.66713	233.98344	19.265984	8.126933	6.810254	6.022052	0.588004	0.35215	0.193144	0.117508	59.916668	0	0	1	3	0	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	382.37863	0	382.37863	22.873732	90.813255	58.089195	18.03437	28.618801	5.680174	0	0	17.775217	140.4939	0	22.294813	37.188854	0	0	51.479984	46.297005	61.964954	134.15916	32.803288	0	-3.80942	0	0	1,029	{'generated_text': 'The molecule is a member of the class of pyrazines that is 1,4,4-triazine-3,5(2H,4H)-diamine substituted by a methyl group at position 6 and a 3-(4-methylpiperazin-1-yl)propyl group at position 2. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazines, a N-alkylpiperazine, a N-arylpiperazine and an aminopyridine.'}
n1ccc(cc1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1	BACE_1032	0	null	6.30103	363.41461	2.4558	4	0	3	28	0	1	5	77.050003	58.918999	108.7297	53.891998	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15	0	0	1	6	0	1	0	1	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	49.8708	0	0	1.5658	12.5978	0	0.1631	0	9.495	0	0	0	0	0	0	6.695	16.6117	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.3247	0	0	1.5658	2.0996	0	0.1631	0	9.495	0	0	0	0	0	0	6.695	5.5372	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	156	372	192	421	51	22.246376	2.140127	2.213364	0.212017	1,807	4.780423	25.784912	25	2.462087	0.194862	12.041595	115.86198	135.51537	58.5	8,195	13,308	21.862246	9	8,841	22,954	129.07143	84	1,262	106	16.575327	2.360169	1.963032	551	246	8.785714	1.188776	15.026459	9.005167	6.696884	5.153314	3.783155	2.290968	0.536659	0.281411	0.145584	0.075784	0.040246	0.020455	1,331.1552	154.39256	2.920818	6,264	0.844234	4.5	3.777778	2.861111	1.42	0.965833	0.711156	0.441008	0.112387	0.072816	0.044995	0.140625	0.082126	0.0561	0.026792	0.017886	0.015131	0.011919	0.004014	0.003832	0.004999	0.358425	6,329	69.686798	115.86198	84.895538	0	0	13.25	68	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,393.762	1,394.2838	1,393.8396	1,510.8385	1,543.2	1.827146	1.826518	1.827053	1.700398	1.669554	11	6	0.833333	1.422639	18.97648	13.787661	12.205218	11.072779	9.757875	6.861354	18.97648	13.787661	12.205218	11.072779	9.757875	6.66137	0.677731	0.430864	0.265331	0.162835	0.103807	0.062256	3.834632	273.29333	19.933594	8.625709	6.497501	6.140763	0.577447	0.359143	0.21882	0.129904	58.916668	0	0	1	4	0	0	0	28	32	27	28	5	4	0.8	1.25	52	-24	0.964286	-1.777778	0.148148	390.29449	0	390.29449	12.853045	79.693512	109.2592	43.68758	23.915787	13.263793	0	0	0	107.62157	0	32.001633	18.883535	0	0	60.059982	35.635086	48.001457	150.6702	45.042599	0	0	0	0	1,032	{'generated_text': 'The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as a GABA antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles and a member of cyclopentanes.'}
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCCC)cc1	BACE_1040	0	null	6.259637	445.9837	7.5349	2	1	9	32	0	0	4	53.07	65.446999	130.2123	63.035999	1	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	1	5	0	13	0	0	0	8	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	4.853	14.3991	0	47.0047	0	0	0	17.028999	0	0	0	9.2244	0	0	0	0	0	0	0	6.3625	0	3.8771	0	0	8.8994	0	0	0	0	0	0	0	0	8.1853	0	0	4.853	2.8798	0	3.6157	0	0	0	2.1286	0	0	0	9.2244	0	0	0	0	0	0	0	6.3625	0	3.8771	0	0	8.8994	0	0	0	0	0	0	0	0	8.1853	0	0	164	361.60495	191	403.11111	48	23.750454	2	2.100555	0.205194	3,140	6.330645	29.960125	21	3.081748	0.231951	103.28601	128.43178	168.03949	66.833336	13,413	19,468.334	38.90625	9	13,864	28,655.111	196.25	130	2,120	203	18.451759	2.429292	1.152709	874	407	12.71875	2.128906	18.299078	11.04519	7.803541	5.445591	3.657224	2.135306	0.571846	0.315577	0.166033	0.087832	0.046887	0.023726	2,507.0667	195.14037	4.099875	1,080	0.946731	5	3.111111	1.847222	1.476667	1.073889	0.737914	0.427969	0.416234	0.267816	0.127336	0.142857	0.066194	0.038484	0.031418	0.021916	0.015059	0.008392	0.00968	0.008369	0.005788	0.342369	14,806	73.956337	128.43178	99.231247	0	0	15.666667	10	26	0	0	20	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	2,389.1912	2,404.7524	2,389.1968	3,110.0288	3,272.5645	1.799792	1.790266	1.799731	1.397545	1.32918	16	8	1	1.362376	22.838287	15.940873	13.868947	11.632735	9.425674	6.679517	22.338287	15.652199	13.498156	11.274322	9.116681	6.126202	0.698071	0.447206	0.287195	0.181844	0.116881	0.072073	4.330593	290.69659	25.545862	12.955797	11.636474	10.342719	0.564732	0.325407	0.178324	0.100434	65.444443	0	0	1	3	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	540.79248	0	540.79248	36.667419	124.39301	29.513493	9.751966	3.611739	6.982158	13.584602	0	7.026261	309.26184	9.45105	12.853045	9.441768	0	0	97.591507	66.465668	106.7885	211.10298	27.097986	0	0	0	0	1,040	{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine in which the amino groups at positions 1 and 2 are substituted by 5-(tetrazol-1-yl)pentan-2-yl and cyclohexyl groups, respectively. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of cyclohexanidines, a diamine and an aromatic amine.'}
S1(=O)(=O)CC(Cc2cc(F)c3NCC4(CCC4)c3c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_1044	0	null	6.251812	501.6763	3.3654	2	3	6	35	0	4	5	91.389999	79.917999	137.2926	61.132999	1	1	0	1	1	0	0	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	3	8	0	6	3	0	0	6	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	2	0	0	0	0	1	0	0	0	1	0	0	0	15.2225	21.0737	0	25.062201	4.3735	0	0	14.7922	0	3.3716	0	0	5.1325	0	5.6857	0	0	0	0	0	0	0	17.907101	35.942902	0	0	0	0	19.384899	0	0	0	-2.2881	0	0	0	5.0742	2.6342	0	4.177	1.4578	0	0	2.4654	0	1.6858	0	0	5.1325	0	5.6857	0	0	0	0	0	0	0	17.907101	17.971399	0	0	0	0	19.384899	0	0	0	-2.2881	0	0	0	200	415.02368	240	358.46155	59	25.136749	1.866667	2.050724	0.199455	3,953	6.643697	32.111629	33	3.032595	0.22271	8,666.4453	149.9187	189.06737	74.166664	17,409	24,653.23	36.733063	15	18,580	36,978.922	225.88571	161	2,271	145	51.372452	6.917532	5.060491	964	438	12.514286	2.18449	21.279139	13.504912	12.861746	8.557884	6.794383	4.644912	0.607975	0.34628	0.210848	0.112604	0.067271	0.038388	3,158.5459	296.88162	5.530892	4,176	1.03884	11.5	5.111111	3.791667	2.831111	1.323056	0.961587	0.78125	0.824381	0.483133	0.184983	0.294872	0.086629	0.064266	0.052428	0.026461	0.020459	0.015625	0.015853	0.010279	0.005606	0.586873	19,536	85.561317	149.9187	110.62841	0	0	18.027779	9	37	11	11	0	0	0	12	6	23	0	0	0	7	0	0	0	0	0	0	0	3,341.8364	3,427.9961	3,340.863	3,901.7273	3,972.9978	1.404795	1.366065	1.405089	1.209635	1.191321	16	8	1	1.18986	25.259861	17.310429	18.486263	13.642053	11.897202	9.304133	25.009861	16.456875	17.200033	12.827278	10.403784	8.122847	0.714567	0.421971	0.281968	0.16878	0.107256	0.070025	4.427716	347.31348	27.024918	10.900998	10.258796	8.417102	0.615193	0.347666	0.180213	0.104705	79.472221	0	1	1	3	0	0	0	35	39	24	26	5	3	0.6	1.666667	49	-23	0.685714	-1.916667	0.125	613.67352	1.780932	611.89258	68.996101	51.108929	83.46241	0	10.58502	5.680174	0	4.684363	17.775217	371.38132	18.41943	6.779002	51.570648	0	0	69.686523	30.613409	241.21594	136.07368	26.462772	0	8.188327	0	24.663788	1,044	{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.'}
ClC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1	BACE_1045	0	null	6.251812	441.353	4.909	3	1	5	30	0	1	4	70.139999	67.140999	119.335	55.904999	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	2	2	0	9	1	0	2	6	0	1	0	0	0	0	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	2	0	0	9.267	4.8697	0	31.388599	1.1323	0	2.6078	11.7474	0	1.1785	0	0	0	0	5.9889	4.5419	0	0	7.5153	6.1201	0	0	0	14.4873	0	0	0	0	0	0	0	0	0	15.0038	0	0	4.6335	2.4348	0	3.4876	1.1323	0	1.3039	1.9579	0	1.1785	0	0	0	0	5.9889	4.5419	0	0	7.5153	6.1201	0	0	0	14.4873	0	0	0	0	0	0	0	0	0	7.5019	0	0	162	363.20987	189	392.22223	48	21.671013	1.904762	2.059302	0.214813	2,353	5.409195	27.694756	24	2.560103	0.205159	633.30798	122.00061	151.10605	63.666668	10,199	15,256.889	24.684444	11	10,619	23,305.148	156.86667	105	1,556	106	27.93519	5.127685	2.028127	617	287	9.566667	1.224444	16.746321	9.74476	8.083238	5.059104	3.719205	2.190445	0.558211	0.295296	0.168401	0.084318	0.04649	0.025178	1,871.0238	154.8934	3.472204	1,260	0.885887	8	3.555556	2.25	2.173333	1.256944	0.852245	0.753472	0.595364	0.401875	0.160698	0.242424	0.074074	0.046875	0.049394	0.027325	0.016389	0.014774	0.01215	0.010861	0.008458	0.494267	9,141	71.409622	122.00061	94.406509	0	0	14.833333	20	18	0	0	50	0	0	0	0	0	14	0	0	0	0	0	0	0	0	12	0	1,841.2504	1,868.6182	1,840.7354	2,339.4033	2,456.7129	1.878298	1.858164	1.878566	1.473941	1.400074	12	6	1	1.485494	22.302753	14.881814	14.716959	11.50124	9.414239	6.608285	21.302753	14.304463	13.93792	10.810196	9.028156	6.188563	0.710092	0.433469	0.290373	0.18017	0.112852	0.071133	3.976611	278.28629	24.049557	10.451161	9.752362	8.378194	0.594643	0.32931	0.173478	0.105121	67.138885	0	0	0	4	0	0	0	30	33	22	23	4	3	0.75	1.333333	43	-20	0.733333	-1.818182	0.136364	477.25632	7.330051	469.92627	29.260067	77.071732	71.038506	18.251945	17.356876	3.833939	0	0	0	260.44327	5.773128	34.424156	9.441768	0	0	105.29414	51.392601	113.84894	113.80737	26.334272	10.035862	0	6.904104	0	1,045	{'generated_text': 'The molecule is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-dimethylphenyl)(imidazol-1-yl)methyl and trichloromethyl groups respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosyltransferases. It has a role as an inhibitor. It is a pyrimidopyridazine, a member of imidazoles, a tertiary amino compound and an organochlorine compound.'}
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccncc2)cc1	BACE_1051	0	null	6.229148	452.93481	6.176	3	1	6	33	0	0	5	65.959999	70.113998	129.3588	65.531998	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	1	0	17	0	0	0	9	0	0	0	1	0	0	0	0	0	0	0	2	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	2.0237	0	56.978699	0	0	0	17.4755	0	0	0	9.1194	0	0	0	0	0	0	0	11.6575	0	3.7383	0	0	7.7431	0	0	0	0	0	0	0	0	8.0636	0	0	0	2.0237	0	3.3517	0	0	0	1.9417	0	0	0	9.1194	0	0	0	0	0	0	0	5.8287	0	3.7383	0	0	7.7431	0	0	0	0	0	0	0	0	8.0636	0	0	176	421.60495	207	473.11111	51	25.542213	2.084211	2.168437	0.197866	3,335	6.316288	30.634441	25	2.917703	0.223119	43.874821	136.56746	174.40723	69.333336	14,803	23,313.111	37.768597	10	15,948	39,017	202.12122	136	2,182	169	19.61488	2.430975	1.168414	876	397	12.030303	1.908173	17.727264	10.513947	7.532951	5.31441	3.629319	2.064292	0.53719	0.284161	0.147705	0.078153	0.041716	0.021281	2,557.5334	254.15633	4.084929	6,480	0.852482	5.5	3.111111	2.034722	1.627778	0.9975	0.755873	0.464427	0.413958	0.241258	0.1556	0.148649	0.061002	0.039897	0.03322	0.019183	0.014821	0.009106	0.009408	0.006702	0.005985	0.341987	15,546	78.604515	136.56746	102.74532	0	0	15.916667	48	30	0	0	34	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	2,430.1514	2,446.4258	2,430.2104	3,259.4041	3,446.7476	1.655564	1.646862	1.655463	1.24956	1.183208	15	8	0.875	1.211296	23.122746	16.458511	14.75935	12.558221	10.407157	7.101366	22.622746	16.169836	14.388558	12.199807	10.098165	6.54805	0.685538	0.437023	0.282129	0.179409	0.116071	0.071174	4.449408	314.07925	25.119978	12.129059	11.370138	9.232779	0.575902	0.33445	0.186533	0.105094	70.111115	0	0	1	4	0	0	0	33	37	29	29	5	5	1	1	53	-24	0.878788	-1.655173	0.172414	486.07666	0	486.07666	6.176333	141.55301	60.479572	31.343485	3.611739	12.047346	13.584602	0	7.026261	210.2543	9.198779	22.294813	9.441768	0	0	78.387062	79.176308	30.015312	230.46463	27.097986	0	0	0	0	1,051	{'generated_text': 'The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a [4-(4-methylphenyl)-2-(tetrahydrofuran-3-yl)cyclohexyl]methyl group at position 4 and a methyl substituent at position 5. It is a tertiary amino compound, a member of pyrazolidines, a cyclic ketone and a member of oxolanes.'}
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(OCc1ccccc1)=O)c1cc(ccc1)C(C)(C)C	BACE_1097	0	null	6.065502	608.7384	5.0589	4	3	12	44	0	3	4	95.480003	107.002	165.1227	75.670998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	4	7	0	12	2	0	2	6	0	2	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	0	19.448099	18.6859	0	45.055	2.23	0	2.5755	12.0445	0	3.3376	0	0	5.5692	0	5.838	0	0	0	0	0	4.2981	0	18.4097	35.071602	8.923	0	0	0	35.4109	0	0	0	0	0	0	0	4.862	2.6694	0	3.7546	1.115	0	1.2877	2.0074	0	1.6688	0	0	5.5692	0	5.838	0	0	0	0	0	4.2981	0	18.4097	17.535801	8.923	0	0	0	17.7055	0	0	0	0	0	0	0	228	599	262	548	69	30.106562	1.82069	1.982265	0.182251	7,137	7.544397	38.459633	29	3.220716	0.196332	234,310.77	203.93906	253.43634	96.5	29,898	49,315	58.136364	15	30,711	82,568	324.40909	211	4,990	264	63.515671	6.274251	2.387261	1,271	607	13.795455	2.168388	25.985102	15.157017	12.848246	8.271935	5.903667	3.544888	0.590571	0.32249	0.191765	0.102123	0.057879	0.032522	6,291.6665	360.45187	5.498358	1,296	0.967469	12.5	5.333334	3.3125	2.435556	2.368056	1.244898	1.135417	0.952381	0.53125	0.495766	0.265957	0.079602	0.048007	0.035298	0.032001	0.015758	0.014557	0.01221	0.007179	0.006983	0.510569	38,064	107.14393	203.93906	130.83424	0	0	24.75	14	61	0	50	0	0	0	45	0	82	0	0	0	0	0	0	4	0	0	0	0	6,116.6069	6,124.3892	6,114.8662	8,180.0469	8,712.5352	1.696511	1.694453	1.696752	1.282015	1.207107	18	9	1	1.464069	31.907202	20.841993	20.128719	14.831702	12.124347	8.141306	31.907202	20.841993	20.128719	14.831702	12.124347	8.141306	0.725164	0.443447	0.300429	0.183107	0.118866	0.074691	4.981165	453.01648	36.713715	16.815805	15.114093	14.031152	0.589304	0.321663	0.165928	0.094306	107	0	0	0	4	0	0	0	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	797.64771	23.105251	774.54242	85.918785	89.353683	86.74482	31.781242	10.58502	11.360349	0	0	35.550434	446.35336	18.41943	34.469303	54.193726	0	0	99.557152	34.744045	262.86896	218.86157	23.302103	7.98017	8.188327	0	35.062889	1,097	{'generated_text': 'The molecule is a peptide cation obtained by protonation of the piperidine nitrogen of flecainide. It is a conjugate acid of a flecainide.'}
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Nc2cncnc2)cc1	BACE_1114	0	null	6.008774	452.93811	5.5378	3	2	6	33	0	0	5	81.650002	70.113998	130.4574	64.992996	0	1	0	1	0	0	0	1	0	0	0	1	0	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	16	0	0	0	9	0	0	0	1	0	0	1	0	0	0	0	3	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	2.0364	0	53.952499	0	0	0	18.0504	0	0	0	9.1277	0	0	5.1121	0	0	0	0	16.997299	0	3.759	0	0	0	0	0	0	0	0	0	0	0	8.0742	0	0	0	2.0364	0	3.372	0	0	0	2.0056	0	0	0	9.1277	0	0	5.1121	0	0	0	0	5.6658	0	3.759	0	0	0	0	0	0	0	0	0	0	0	8.0742	0	0	176	417.60495	207	469.11111	51	25.542213	2.084211	2.168437	0.197866	3,335	6.316288	30.634441	25	2.917703	0.223119	43.874821	136.56746	174.40723	69.333336	14,803	23,405.111	37.768597	10	15,948	39,336.109	202.12122	136	2,182	169	18.892216	2.43348	1.165909	876	397	12.030303	1.908173	17.688881	10.45543	7.553099	5.308805	3.647851	2.101474	0.536027	0.282579	0.1481	0.078071	0.041929	0.021665	2,557.5334	254.15633	4.084929	6,480	0.847738	5.5	3.111111	2.034722	1.627778	0.9975	0.755873	0.464427	0.413958	0.241258	0.1556	0.148649	0.061002	0.039897	0.03322	0.019183	0.014821	0.009106	0.009408	0.006702	0.005985	0.341987	15,546	78.604515	136.56746	102.83707	0	0	15.916667	114	0	0	0	56	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,461.675	2,478.4211	2,461.6321	3,098.991	3,264.6348	1.635362	1.626582	1.635329	1.309358	1.244421	15	8	0.875	1.211296	23.122746	16.458511	14.75935	12.558221	10.407157	7.101366	22.622746	16.169836	14.388558	12.199807	10.098165	6.54805	0.685538	0.437023	0.282129	0.179409	0.116071	0.071174	4.449408	314.07925	25.119978	12.129059	11.370138	9.232779	0.575902	0.33445	0.186533	0.105094	70.111115	0	0	1	4	0	0	0	33	37	29	29	5	5	1	1	53	-24	0.878788	-1.655173	0.172414	487.15588	0	487.15588	6.176333	124.39301	90.71936	21.84379	10.133042	24.54949	13.584602	0	7.026261	188.73	-0.300915	19.374348	28.325302	0	0	78.387062	62.016308	34.699677	203.49431	61.159798	0	0	0	0	1,114	{'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, (N-methylpiperidinio)methyl group and a cyclohexyl group at positions 4 and 5. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of pyrazolidines, a member of piperidines, an organofluorine compound and an aromatic ketone.'}