Datasets:

israel
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test123

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train · 1.21k rows

smiles stringlengths 17 198	CID stringlengths 6 9	Unnamed: 3 float64	pIC50 float64 2.7 10.5	MW float64 138 1.35k	AlogP float64 -3.95 7.62	HBA int64 0 12	HBD int64 0 15	RB int64 0 40	HeavyAtomCount int64 10 97	ChiralCenterCount int64 0 10	ChiralCenterCountAllPossible int64 0 12	RingCount int64 0 7	PSA float64 16.6 525	Estate float64 23.3 275	MR float64 39.2 336	Polar float64 19.7 148	sCH3_Key int64 0 1	ssCH2_Key int64 0 1	tCH_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	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 11	ssCH2_Cnt int64 0 25	tCH_Cnt int64 0 1	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	tsC_Cnt int64 0 2	dssC_Cnt int64 0 13	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 4	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	dNH_Cnt int64 0 1	ssNH_Cnt int64 0 9	aaNH_Cnt int64 0 2	tN_Cnt int64 0 1	sssNH_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 4	sssN_Cnt int64 0 3	aasN_Cnt int64 0 1	sOH_Cnt int64 0 3	dO_Cnt int64 0 10	ssO_Cnt int64 0 4	aaO_Cnt int64 0 1	aOm_Cnt int64 0 4	sOm_Cnt int64 0 4	sF_Cnt int64 0 10	ssS_Cnt int64 0 2	aaS_Cnt int64 0 1	dssS_Cnt int64 0 1	ddssS_Cnt int64 0 2	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sI_Cnt int64 0 1	sCH3_Sum float64 0 51.2	ssCH2_Sum float64 -0.74 82.7	tCH_Sum int64 0 8	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	tsC_Sum float64 0 10.4	dssC_Sum float64 -0.02 15.6	aasC_Sum float64 0 20.9	aaaC_Sum float64 0 9.04	ssssC_Sum float64 -15.56 4.35	sNH3_Sum float64 0 9.06	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	dNH_Sum int64 0 13	ssNH_Sum float64 0 51.7	aaNH_Sum float64 0 10.9	tN_Sum float64 0 12.2	sssNH_Sum int64 0 4	dsN_Sum float64 0 14.9	aaN_Sum float64 0 18	sssN_Sum float64 0 13	aasN_Sum float64 0 4.62	sOH_Sum float64 0 51.3	dO_Sum float64 0 197	ssO_Sum float64 0 35.7	aaO_Sum float64 0 9.06	aOm_Sum float64 0 60.5	sOm_Sum float64 0 82.2	sF_Sum float64 0 150	ssS_Sum float64 0 7.67	aaS_Sum float64 0 3.71	dssS_Sum float64 -0.15 0.28	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sBr_Sum int64 0 5	sI_Sum float64 0 3.8	sCH3_Avg float64 0 5.39	ssCH2_Avg float64 -0.37 3.62	tCH_Avg int64 0 8	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	tsC_Avg float64 0 5.18	dssC_Avg float64 -0.01 2.99	aasC_Avg float64 0 3.35	aaaC_Avg float64 0 2.6	ssssC_Avg float64 -5.44 2.38	sNH3_Avg float64 0 9.06	sNH2_Avg float64 0 11.7	ssNH2_Avg float64 0 5.97	dNH_Avg int64 0 13	ssNH_Avg float64 0 6.98	aaNH_Avg float64 0 5.52	tN_Avg float64 0 12.2	sssNH_Avg int64 0 4	dsN_Avg float64 0 7.78	aaN_Avg float64 0 8.15	sssN_Avg float64 0 5.46	aasN_Avg float64 0 4.62	sOH_Avg float64 0 20.3	dO_Avg float64 0 21.2	ssO_Avg float64 0 10.3	aaO_Avg float64 0 9.06	aOm_Avg float64 0 15.4	sOm_Avg float64 0 21.7	sF_Avg float64 0 20.9	ssS_Avg float64 0 3.83	aaS_Avg float64 0 3.71	dssS_Avg float64 -0.15 0.28	ddssS_Avg float64 -3.78 0	sCl_Avg float64 0 8.41	sBr_Avg int64 0 5	sI_Avg float64 0 3.8	First Zagreb (ZM1) int64 44 480	First Zagreb index by valence vertex degrees (ZM1V) float64 105 1.45k	Second Zagreb (ZM2) int64 47 547	Second Zagreb index by valence vertex degrees (ZM2V) float64 102 1.26k	Polarity (Pol) int64 10 149	Narumi Simple Topological (NST) float64 6.36 63	Narumi Harmonic Topological (NHT) float64 1.57 2.14	Narumi Geometric Topological (NGT) float64 1.75 2.22	Total structure connectivity (TSC) float64 0.13 0.4	Wiener (W) int64 127 71.5k	Mean Wiener (MW) float64 2.55 15.4	Xu (Xu) float64 10.2 72.2	Quadratic (QIndex) int64 5 49	Radial centric (RC) float64 1.49 4.32	Mean Square Distance Balaban (MSDB) float64 0.17 0.34	Superpendentic (SP) float64 5.66 388,000,000B	Harary (Har) float64 22.1 582	Log of product of row sums (LPRS) float64 32.1 706	Pogliani (Pog) float64 21.5 219	Schultz Molecular Topological (SMT) int64 529 296k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 519k	Mean Distance Degree Deviation (MDDD) float64 3.22 255	Ramification (Ram) int64 2 34	Gutman Molecular Topological (GMT) int64 452 305k	Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 935k	Average vertex distance degree (AVDD) float64 25.4 1.47k	Unipolarity (UP) int64 19 1.05k	Centralization (CENT) int64 64 40.8k	Variation (VAR) int64 12 1.12k	Molecular electrotopological variation (MEV) float64 5.3 220	Maximal electrotopological positive variation (MEPV) float64 1.51 7.76	Maximal electrotopological negative variation (MENV) float64 1.03 7.17	Eccentric connectivity (ECCc) int64 99 6.35k	Eccentricity (ECC) int64 47 3.05k	Average eccentricity (AECC) float64 4.27 31.4	Eccentric (DECC) float64 0.66 5.04	Valence connectivity index chi-0 (vX0) float64 5.63 54.7	Valence connectivity index chi-1 (vX1) float64 3.16 31.7	Valence connectivity index chi-2 (vX2) float64 2.27 24.8	Valence connectivity index chi-3 (vX3) float64 1.4 16.8	Valence connectivity index chi-4 (vX4) float64 0.87 12.5	Valence connectivity index chi-5 (vX5) float64 0.39 7.48	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.4	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.24	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.14	Average valence connectivity index chi-4 (AvX4) float64 0.03 0.09	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 89.7 70k	First Mohar (FM) float64 -114.95 2.46k	Second Mohar (SM) float64 1.07 15.9	Spanning tree number (STN) int64 1 383k	Kier benzene-likeliness index (KBLI) float64 0.77 1.19	Topological charge index of order 1 (TCI1) float64 1.5 24	Topological charge index of order 2 (TCI2) float64 0.89 12.4	Topological charge index of order 3 (TCI3) float64 0.25 6.9	Topological charge index of order 4 (TCI4) float64 0.34 6.51	Topological charge index of order 5 (TCI5) float64 0.06 4.46	Topological charge index of order 6 (TCI6) float64 0 3.14	Topological charge index of order 7 (TCI7) float64 0 3.08	Topological charge index of order 8 (TCI8) float64 0 2.28	Topological charge index of order 9 (TCI9) float64 0 1.5	Topological charge index of order 10 (TCI10) float64 0 1.5	Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4	Mean topological charge index of order 2 (MTCI2) float64 0.05 0.12	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.02 0.07	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05	Mean topological charge index of order 6 (MTCI6) float64 0 0.05	Mean topological charge index of order 7 (MTCI7) float64 0 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.03	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.02	Global topological charge (GTC) float64 0.3 0.74	Hyper-distance-path index (HDPI) int64 285 788k	Reciprocal hyper-distance-path index (RHDPI) float64 16.7 248	Square reciprocal distance sum (SRDS) float64 22.1 582	Modified Randic connectivity (MRC) float64 29.9 291	Balaban centric (BC) int64 0 249	Lopping centric (LC) int64 0 2	Kier Hall electronegativity (KHE) float64 5.5 58.8	Sum of topological distances between N..N (STD(N N)) int64 0 1.06k	Sum of topological distances between N..O (STD(N O)) int64 0 3.39k	Sum of topological distances between N..S (STD(N S)) int64 0 80	Sum of topological distances between N..F (STD(N F)) int64 0 317	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 62	Sum of topological distances between N..I (STD(N I)) int64 0 20	Sum of topological distances between O..O (STD(O O)) int64 0 2.32k	Sum of topological distances between O..S (STD(O S)) int64 0 136	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between O..I (STD(O I)) int64 0 19	Sum of topological distances between S..S (STD(S S)) int64 0 14	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32	Sum of topological distances between S..Br (STD(S Br)) int64 0 7	Sum of topological distances between F..F (STD(F F)) int64 0 465	Sum of topological distances between F..I (STD(F I)) int64 0 26	Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 4	Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 28	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 64.4k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39	Topological diameter (TD) int64 5 41	Topological radius (TR) int64 3 21	Petitjean 2D shape (PJ2DS) float64 0.67 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8	Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8	Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4	Solvation connectivity index chi-3 (SCIX3) float64 2.83 32	Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8	Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5	Connectivity index chi-0 (CIX0) float64 7.4 71.8	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8	Connectivity index chi-2 (CIX2) float64 3.91 42.4	Connectivity index chi-3 (CIX3) float64 2.83 32	Connectivity index chi-4 (CIX4) float64 2.03 23.8	Connectivity index chi-5 (CIX5) float64 1.18 17.9	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 8.3	reciprocal distance square Randic-type index (RDSR) float64 46 1.25k	1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8	3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2	Kier flexibility (KF) float64 2.2 40.5	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 269	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 5 (RNGCNT5) int64 0 3	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 10 97	Bond Count (BNDCNT) int64 10 101	Atoms in Ring System (ATMRNGCNT) int64 0 39	Bonds in Ring System (BNDRNGCNT) int64 0 43	Cyclomatic number (CYCLONUM) int64 0 7	Number of ring systems (NRS) int64 -1 5	Normalized number of ring systems (NNRS) float64 -0.25 1	Ring Fusion degree (RFD) float64 -5 5	Ring perimeter (RNGPERM) int64 0 83	Ring bridge count (RNGBDGE) int64 -41 0	Molecule cyclized degree (MCD) float64 0 0.95	Ring Fusion density (RFDELTA) float64 -2.74 0	Ring complexity index (RCI) float64 -0.06 0.21	Van der Waals surface area (VSA) float64 163 1.73k	MR1 (MR1) float64 -3.5 108	MR8 (MR8) float64 154 1.65k	ALOGP1 (ALOGP1) float64 0 268	ALOGP2 (ALOGP2) float64 -5.54 206	ALOGP3 (ALOGP3) float64 20.1 548	ALOGP4 (ALOGP4) float64 -3.24 62	ALOGP5 (ALOGP5) float64 0 119	ALOGP6 (ALOGP6) float64 0 78.1	ALOGP7 (ALOGP7) float64 0 76.8	ALOGP8 (ALOGP8) float64 0 28.7	ALOGP9 (ALOGP9) float64 -0.82 53.3	ALOGP10 (ALOGP10) float64 53.8 931	PEOE1 (PEOE1) float64 -3.8 196	PEOE2 (PEOE2) float64 0 199	PEOE3 (PEOE3) float64 0 116	PEOE4 (PEOE4) float64 -0.3 123	PEOE5 (PEOE5) float64 -1.24 63.3	PEOE6 (PEOE6) float64 0 161	PEOE7 (PEOE7) float64 -3.55 110	PEOE8 (PEOE8) float64 1.92 865	PEOE9 (PEOE9) float64 -5.54 379	PEOE10 (PEOE10) float64 -2.22 122	PEOE11 (PEOE11) float64 -7.29 29.8	PEOE12 (PEOE12) float64 -3.81 80.2	PEOE13 (PEOE13) float64 -7.38 16.7	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 1 1.55k	pcp stringlengths 4 297	molt5 dict
FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C	BACE_902	null	6.752027	592.76379	5.2483	4	4	9	43	0	3	4	96.43	95.584999	158.476	76.313004	1	1	0	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	4	8	0	0	11	3	0	1	7	0	1	0	0	1	0	2	0	0	0	0	0	0	0	1	1	2	0	0	0	1	0	0	0	0	0	0	0	19.299299	20.654499	0	0	45.655701	4.1004	0	1.4055	19.069599	0	1.7865	0	0	5.1082	0	12.7242	0	0	0	0	0	0	0	18.506701	18.7428	18.182899	0	0	0	20.894699	0	0	0	0	0	0	0	4.8248	2.5818	0	0	4.1505	1.3668	0	1.4055	2.7242	0	1.7865	0	0	5.1082	0	6.3621	0	0	0	0	0	0	0	18.506701	18.7428	9.0915	0	0	0	20.894699	0	0	0	0	0	0	0	218	529	249	489	68	30.106562	1.876364	2.01406	0.182251	6,698	7.417497	37.685444	26	3.094757	0.198086	15,506.804	197.55209	246.16852	93	28,205	42,848	46.243374	13	29,126	66,676	311.53488	212	4,280	211	49.482571	6.628049	2.271287	1,225	582	13.534883	1.939427	25.867031	15.231763	12.440464	7.879111	5.368065	3.343315	0.601559	0.331125	0.197468	0.102326	0.056506	0.032147	5,224.894	306.06778	5.506492	3,168	0.993376	10	4.222222	2.6875	2.355556	1.965278	1.221224	0.743056	0.797682	0.4025	0.31405	0.217391	0.067019	0.039522	0.033651	0.025859	0.015459	0.009174	0.010636	0.005919	0.005415	0.424629	35,344	104.24506	197.55209	129.58051	0	0	23.5	18	67	0	22	0	0	0	45	0	39	0	0	0	0	0	0	0	0	0	0	0	5,723.5596	5,729.3271	5,723.0581	7,269.4541	7,668.0679	1.675166	1.673504	1.675203	1.326738	1.259404	17	9	0.888889	1.435568	30.821415	20.655548	18.799498	14.545362	11.64593	8.316294	30.821415	20.655548	18.799498	14.545362	11.64593	8.316294	0.716777	0.449034	0.298405	0.188901	0.122589	0.079964	4.912252	436.41983	35.789112	17.745634	14.494932	14.769779	0.575055	0.324496	0.169569	0.096417	95.583336	0	0	3	0	0	1	43	46	28	30	4	2	0.5	2	58	-28	0.651163	-2	0.071429	808.23016	1.780932	806.44922	100.89622	103.47007	95.336876	9.751966	12.942568	9.749552	0	0	0	476.08289	38.175629	24.717337	24.797474	0	0	73.817162	64.933395	226.68213	268.32773	46.235703	0	15.87979	0	24.663788	902	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of erlotinib. It is a conjugate acid of an erlotinib." }
S(=O)(=O)(N(Cc1ccccc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C	BACE_903	null	6.744728	621.80988	2.9357	4	4	14	44	0	4	4	140.8	103.251	170.4337	78.57	1	1	0	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	8	0	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	8.3621	23.8018	0	0	51.9035	6.3524	0	3.1742	9.0644	0	0	0	0	5.1004	0	12.5381	0	0	0	0	0	3.2363	0	18.1929	70.920097	0	0	0	0	0	0	0	0	-2.8287	0	0	0	4.181	2.9752	0	0	3.7074	1.5881	0	1.5871	2.2661	0	0	0	0	5.1004	0	6.269	0	0	0	0	0	3.2363	0	18.1929	17.73	0	0	0	0	0	0	0	0	-2.8287	0	0	0	222	527.02368	252	448.76923	65	30.799709	1.879004	2.013739	0.180188	7,737	8.178647	39.056747	26	3.395725	0.215716	12,165.552	197.31837	257.04471	93.666664	32,720	49,105.922	60.712811	13	34,035	76,154.461	351.68182	241	4,870	276	60.829163	6.544862	5.407996	1,488	704	16	2.363636	25.861036	16.058092	12.44413	8.558784	5.871095	3.251481	0.587751	0.341662	0.19444	0.111153	0.06313	0.034226	7,009.6665	401.58633	6.954616	1,296	1.024985	9.5	4.666667	2.6875	2.675556	1.840278	1.143673	0.793403	0.669942	0.50125	0.400673	0.202128	0.072917	0.041346	0.041806	0.024869	0.015249	0.011668	0.010806	0.007832	0.006462	0.428619	45,512	103.9899	197.31837	140.03943	0	0	23.777779	40	134	30	0	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	0	0	6,480.4331	6,605.9653	6,481.5415	8,485.3877	8,873.46	1.587392	1.559274	1.58712	1.216402	1.161951	21	11	0.909091	1.333918	31.778522	21.990713	20.729174	15.605167	12.18226	8.115684	31.528522	21.096375	19.360765	14.872205	11.492908	7.506535	0.716557	0.448859	0.302512	0.193146	0.12358	0.079016	5.188214	434.27771	37.320831	18.886335	17.472029	16.019403	0.578734	0.321856	0.163098	0.093427	102.80556	0	0	4	0	0	0	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	798.57965	1.780932	796.79877	75.425377	136.98862	138.26758	0	7.650058	4.684363	0	0	0	435.56369	18.41943	42.655674	6.779002	33.175568	0	107.72806	54.401276	255.49199	192.38336	38.701611	0.319971	15.87979	7.98017	24.663788	903	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of azumolene. It is a conjugate acid of an azumolene." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1OCCC1	BACE_904	null	6.744728	487.60181	3.1713	3	3	9	35	0	3	4	75.169998	83.250999	130.11279	58.701	1	1	0	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	1	10	0	0	7	3	0	1	5	0	1	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	3.8233	31.3403	0	0	26.1709	4.2468	0	1.3528	9.4952	0	1.9371	0	0	5.6766	0	5.7917	0	0	0	0	0	0	0	17.961901	16.445	9.3269	0	0	0	34.7197	0	0	0	0	0	0	0	3.8233	3.134	0	0	3.7387	1.4156	0	1.3528	1.899	0	1.9371	0	0	5.6766	0	5.7917	0	0	0	0	0	0	0	17.961901	16.445	9.3269	0	0	0	17.3599	0	0	0	0	0	0	0	182	463	211	416	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	77	16,610	26,818	35.808979	11	17,317	44,358	221.31429	156	2,286	137	49.95491	5.710709	2.338046	896	419	11.971429	1.689796	20.441561	12.811095	10.139935	7.489955	5.386862	3.498742	0.584045	0.337134	0.19132	0.11179	0.064902	0.03803	3,387.3333	241.96097	5.597481	1,080	1.011402	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	105.68787	0	0	19.5	4	30	0	28	0	0	0	26	0	58	0	0	0	0	0	0	0	4	0	0	0	3,369.0596	3,372.7878	3,367.1448	4,150.6699	4,368.9922	1.5844	1.582805	1.584975	1.30209	1.241763	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	83.25	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	634.52185	1.780932	632.74091	69.470917	71.162086	78.810722	0	7.938765	11.360349	0	0	35.550434	360.22858	28.423664	24.717337	35.550434	0	0	30.189354	52.994274	256.73679	141.77562	23.302103	7.98017	8.188327	0	24.663788	904	None	{ "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." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(c1)C)C(C)(C)C	BACE_905	null	6.744728	487.64481	4.7642	2	3	9	35	0	2	3	65.940002	82.834999	135.0424	60.673	1	1	0	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	5	7	0	0	6	2	0	1	6	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	24.817301	23.2435	0	0	23.1499	2.5563	0	1.4011	13.6944	0	4.063	0	0	5.8431	0	5.8788	0	0	0	0	0	0	0	18.2195	16.6222	0	0	0	0	35.022999	0	0	0	0	0	0	0	4.9635	3.3205	0	0	3.8583	1.2782	0	1.4011	2.2824	0	2.0315	0	0	5.8431	0	5.8788	0	0	0	0	0	0	0	18.2195	16.6222	0	0	0	0	17.511499	0	0	0	0	0	0	0	182	433	209	398	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	15,688	24,717	34.36898	13	15,735	37,910	216.91429	153	2,237	132	47.260738	5.724049	2.335291	825	399	11.4	1.588571	21.75729	12.750478	11.350525	7.245232	5.334574	3.446647	0.621637	0.344608	0.210195	0.113207	0.065056	0.038726	3,372.6667	162.78972	5.495874	216	1.033823	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	101.97578	0	0	19.5	4	14	0	28	0	0	0	5	0	30	0	0	0	0	0	0	0	4	0	0	0	3,313.3928	3,316.9766	3,311.4087	3,979.5051	4,174.6523	1.92538	1.923471	1.926129	1.614807	1.544103	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	82.833336	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	679.56653	1.780932	677.78558	93.976906	55.033691	68.80648	0	10.58502	11.360349	0	0	35.550434	404.25363	18.41943	24.717337	35.550434	0	0	46.592785	55.147835	337.55905	97.445267	23.302103	7.98017	8.188327	0	24.663788	905	None	{ "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." }
s1c(C)c(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1	BACE_906	null	6.744728	391.48929	2.6348	4	0	4	28	0	1	4	112.71	61.918999	110.1783	51.266998	1	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	0	0	0	3	1	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	0	0	0	12.438	2.5842	0	0	26.4035	0	0	2.3153	13.1385	0	-0.237	0	9.4467	0	0	0	0	0	0	6.5881	10.9675	2.9117	0	0	16.649	0	0	0	0	0	0	2.9236	0	0	0	0	0	4.146	2.5842	0	0	3.3004	0	0	1.1576	2.1897	0	-0.237	0	9.4467	0	0	0	0	0	0	6.5881	5.4838	2.9117	0	0	16.649	0	0	0	0	0	0	2.9236	0	0	0	0	0	154	368.44446	190	394.33334	51	20.284718	1.898305	2.063605	0.222032	1,827	4.833334	25.779575	24	2.577984	0.197325	617.44958	114.74455	135.80376	59.5	7,934	12,433.333	21.964285	11	8,173	19,598	130.5	85	1,274	106	25.374254	6.447474	2.418171	553	257	9.178572	1.204082	16.00861	9.062212	6.788667	5.12136	3.391598	2.276466	0.571736	0.292329	0.14758	0.076438	0.039901	0.020695	1,427.8667	126.23387	3.061765	900	0.876988	6.5	4.444445	3.395833	2.021111	1.500833	0.944762	0.584255	0.297839	0.164074	0.06183	0.209677	0.096618	0.066585	0.038868	0.027793	0.020538	0.015791	0.01027	0.008635	0.00687	0.494776	6,477	68.594925	114.74455	87.761818	0	0	14.194445	56	25	33	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	1,432.4464	1,447.5654	1,432.5505	1,620.7438	1,659.5386	2.033678	2.013467	2.033543	1.818261	1.781872	12	6	1	1.602229	20.242094	13.876648	13.021228	11.970327	9.326146	7.541108	19.88854	13.468399	12.292727	11.247839	8.794526	6.30753	0.710305	0.434464	0.267233	0.167878	0.103465	0.063075	3.692956	266.22247	21.721466	8.931379	6.751767	6.928666	0.59101	0.373564	0.210657	0.124165	61.916668	0	2	2	0	0	0	28	31	22	22	4	4	1	1	40	-18	0.785714	-1.636364	0.181818	440.6279	0	440.6279	50.108772	36.793522	97.160233	21.84379	18.911983	13.263793	2.889888	0	0	199.6559	0	30.791382	28.590353	0.447259	15.935058	36.045715	35.947586	162.18585	75.335098	44.097675	3.271739	7.98017	0	0	906	2-amino-5-(5-ethyl-2-methylthiophen-3-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dimethylpyrazolidine-3,5-dione carrying a additional 4-(4-methylpiperazin-1-yl)-3-(cyclopropylamino)propyl substituent at position 5. It has a role as a phenothiazine antipsychotic drug. It is a pyrazolidine, a member of cyclopropanes, a N-alkylpiperazine and a tertiary amino compound." }
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C	BACE_908	null	6.721246	545.71393	0.4795	4	4	10	38	0	3	4	132.96001	87.417999	148.83839	65.422997	1	1	0	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	10	0	0	7	3	0	1	5	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	8.7532	27.1947	0	0	27.473301	5.3273	0	1.3485	12.5946	0	0	0	0	5.4719	0	12.5281	0	0	0	0	0	3.3595	0	18.1143	53.1306	8.9429	0	0	0	0	0	0	0	-2.6013	0	0	0	4.3766	2.7195	0	0	3.9248	1.7758	0	1.3485	2.5189	0	0	0	0	5.4719	0	6.2641	0	0	0	0	0	3.3595	0	18.1143	17.710199	8.9429	0	0	0	0	0	0	0	-2.6013	0	0	0	196	463.02368	228	380.92307	64	26.928509	1.892116	2.031237	0.192705	4,764	6.776671	34.140751	25	2.929161	0.204644	3,810.896	166.73936	209.19118	81.666664	20,277	30,338.309	41.803326	12	21,064	46,956.309	250.73685	174	2,916	188	54.087311	6.616288	5.225269	977	460	12.105263	1.795014	22.656448	14.183806	10.973008	8.169565	5.704341	3.591883	0.596222	0.345946	0.192509	0.111912	0.062685	0.034873	4,039.2847	266.59488	5.032609	1,476	1.037839	8	4.666667	2.625	2.606667	1.816111	1.079184	0.705782	0.585026	0.42125	0.313133	0.195122	0.081871	0.041016	0.043444	0.029292	0.01713	0.011763	0.010637	0.007263	0.005592	0.437538	23,079	91.396927	166.73936	122.96217	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	3,942.7039	4,041.8354	3,943.3201	5,143.6841	5,339.2456	1.724374	1.683923	1.724108	1.331865	1.28239	15	8	0.875	1.428478	27.372746	19.101139	17.895868	14.762546	11.396648	8.267473	27.122746	18.280025	16.548906	13.62862	10.618391	7.576579	0.713756	0.445854	0.290332	0.186693	0.116686	0.073559	4.609637	372.46194	31.435986	15.110586	11.368278	12.500425	0.57854	0.335889	0.174303	0.101043	86.972221	0	0	3	1	0	0	38	41	23	25	4	2	0.5	2	48	-23	0.605263	-2	0.086957	700.1936	15.313982	684.87964	79.84864	76.928642	129.13231	13.533051	7.650058	0	0	0	0	393.10092	28.423664	24.717337	6.779002	33.175568	0	53.205711	41.691887	263.65402	180.25867	27.744167	0	15.87979	0	24.663788	908	None	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the secondary amino function of Gly-Phe. It is a conjugate acid of a Gly-Phe." }
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OCCOc2cc1	BACE_909	null	6.721246	444.4808	1.5678	4	0	3	33	1	1	6	86.940002	70.752998	120.0531	56.851002	0	1	0	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	5	0	0	10	0	0	2	7	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	2	0	0	0	1	0	0	0	0	0	0	0	0	11.8869	0	0	34.902401	0	0	5.0055	12.5895	0	0.8786	0	10.4564	0	0	0	0	0	0	7.354	5.1481	4.0181	0	0	0	16.3104	0	0	0	17.151501	0	0	0	0	0	0	0	0	2.3774	0	0	3.4902	0	0	2.5027	1.7985	0	0.8786	0	10.4564	0	0	0	0	0	0	7.354	5.1481	4.0181	0	0	0	8.1552	0	0	0	17.151501	0	0	0	0	0	0	0	188	491	233	520	63	26.235361	2.117647	2.214465	0.195234	2,823	5.346591	29.613581	31	2.676761	0.184749	33.985291	147.88208	169.00739	72	12,853	21,154	29.432507	12	14,075	37,598	171.09091	110	2,016	131	34.747688	6.508651	2.175814	740	328	9.939394	1.342516	17.922489	11.013081	8.251774	6.339717	4.731464	2.927657	0.543106	0.289818	0.147353	0.076382	0.041143	0.02137	2,043.7422	250.43877	3.170917	36,540	0.869454	6	4.888889	3.423611	2.037778	1.299167	1.080907	0.704932	0.41273	0.240941	0.123559	0.157895	0.087302	0.054343	0.032346	0.020622	0.01772	0.012154	0.008093	0.006512	0.005884	0.396985	10,927	85.505325	147.88208	101.78583	0	0	17	47	73	0	34	0	0	0	3	0	21	0	0	0	0	0	0	0	0	0	0	0	2,215.9524	2,217.8152	2,215.123	2,703.9897	2,829.8589	1.641098	1.639903	1.641491	1.378623	1.3256	13	7	0.857143	1.294616	22.415638	16.164671	14.712382	13.474117	11.879744	8.518348	22.415638	16.164671	14.712382	13.474117	11.879744	8.318363	0.679262	0.425386	0.262721	0.162339	0.103302	0.063018	4.198688	351.39249	23.346369	9.771503	7.228013	6.913003	0.587826	0.366743	0.21615	0.124318	73.25	0	1	5	0	0	0	33	38	31	35	6	2	0.333333	3	68	-33	0.939394	-2.129032	0.064516	481.73022	5.244615	476.48563	49.591572	71.11351	59.947639	30.425825	18.911983	27.905594	0	0	8.022072	215.81203	19.503931	9.706819	27.539427	18.222477	0	25.739992	57.885674	74.923241	187.04077	30.202101	7.340097	8.022072	-6.106466	21.710098	909	None	{ "generated_text": "The molecule is a cationic sphingoid that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a lupanine." }
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2CC(N=C12)(C)C)N)c1ccc(OC(F)(F)F)cc1	BACE_910	null	6.721246	484.46869	4.422	3	0	5	35	1	1	5	77.709999	92.085999	120.8603	56.715	1	1	0	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	2	1	0	0	11	0	0	2	6	0	3	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	9.0969	2.4206	0	0	35.0415	0	0	4.6285	8.5912	0	-2.7376	0	10.3866	0	0	0	0	0	0	7.5211	5.0625	3.8727	0	0	0	5.3992	0	0	0	60.442101	0	0	0	0	0	0	0	4.5485	2.4206	0	0	3.1856	0	0	2.3142	1.4319	0	-0.9125	0	10.3866	0	0	0	0	0	0	7.5211	5.0625	3.8727	0	0	0	5.3992	0	0	0	15.1105	0	0	0	0	0	0	0	200	613	242	587	62	25.136749	1.866667	2.050724	0.199455	3,453	5.803361	31.273026	33	2.853069	0.190462	6,189.3223	157.8894	184.12407	79.5	14,961	28,453	36.662857	15	15,617	55,394	197.31429	126	2,496	155	54.078259	6.472423	6.054067	801	371	10.6	1.68	18.897057	10.846943	9.088987	6.037649	4.389204	3.032786	0.539916	0.278127	0.149	0.074539	0.039542	0.020773	2,618.0833	246.08183	3.379614	5,184	0.83438	11	5.333334	4.305555	2.709445	1.896944	1.334875	0.948838	0.799225	0.585339	0.377927	0.282051	0.087432	0.069444	0.041052	0.027492	0.022248	0.017252	0.014531	0.011707	0.010798	0.573209	14,569	89.533043	157.8894	104.82238	0	0	20.25	47	39	0	181	0	0	0	0	0	17	0	0	0	0	0	0	0	45	0	0	0	2,670.9285	2,675.2322	2,666.6199	3,509.4709	3,747.6274	1.800371	1.798057	1.802344	1.427313	1.351245	14	7	1	1.402651	25.009861	16.483749	17.168228	12.940436	11.243733	8.940174	25.009861	16.483749	17.168228	12.940436	11.243733	8.484447	0.714567	0.42266	0.281446	0.159758	0.101295	0.062386	4.209436	369.01859	26.374943	9.816863	8.93042	7.397691	0.608998	0.337838	0.193645	0.11812	94.583336	0	2	3	0	0	0	35	39	26	28	5	3	0.6	1.666667	53	-25	0.742857	-1.923077	0.115385	513.27991	5.244615	508.03528	45.617737	74.442154	59.947639	20.673861	18.911983	76.895821	0	0	8.022072	208.76862	0	19.458784	27.539427	18.222477	54.055416	25.739992	82.627754	112.29164	118.19756	20.071724	7.340097	8.022072	-6.106466	25.819407	910	None	{ "generated_text": "The molecule is a tertiary ammonium ion that is the conjugate acid of cyclohexyl-L-arginine, arising from protonation of the guanidino group. It is a conjugate acid of a cyclohexyl-L-arginine." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C#N)C	BACE_911	null	6.721246	632.79279	3.4449	5	4	13	45	0	4	4	164.59	109.918	171.632	78.586998	1	1	0	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	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	8.1137	21.6922	0	0	45.107201	6.1585	2.9917	3.0245	9.1507	0	0	0	0	5.0509	0	12.3951	0	10.8976	0	0	0	2.729	0	18.093599	69.888802	0	0	0	0	0	0	0	0	-3.0791	0	0	0	4.0569	3.0989	0	0	3.4698	1.5396	2.9917	1.5123	1.8301	0	0	0	0	5.0509	0	6.1976	0	10.8976	0	0	0	2.729	0	18.093599	17.4722	0	0	0	0	0	0	0	0	-3.0791	0	0	0	228	571.02368	261	492.76923	69	31.205173	1.85567	2.000602	0.179014	8,188	8.270707	39.706177	27	3.439526	0.213574	48,817.336	204.76215	264.40799	96.166664	34,463	54,174.691	62.398026	14	35,680	87,412.766	363.9111	251	5,081	286	67.423927	6.570523	5.587712	1,574	747	16.6	2.364445	26.023792	15.996207	12.347292	8.47816	5.940733	3.181608	0.578307	0.333254	0.18708	0.104669	0.059407	0.031501	7,319.6665	410.32184	6.98048	1,296	0.999763	10	5.111111	3.375	2.706667	1.798611	1.482449	0.788194	0.698917	0.58375	0.441996	0.208333	0.077441	0.048913	0.038667	0.023981	0.020308	0.01126	0.01059	0.008845	0.006697	0.448337	48,800	107.36816	204.76215	143.04765	0	0	24.527779	90	193	37	0	0	0	0	84	30	0	0	0	0	0	0	0	0	0	0	0	0	6,771.3989	6,900.2446	6,772.5718	8,881.8193	9,295.0049	1.624359	1.59579	1.624076	1.241632	1.185207	22	11	1	1.348108	32.648766	22.439402	21.079052	16.098984	13.039394	8.428912	32.398766	21.545063	19.729372	15.363282	12.173266	7.830576	0.719973	0.448855	0.29893	0.18967	0.121733	0.07753	5.20735	451.56989	38.304337	19.041241	16.640572	16.208046	0.580053	0.328693	0.168604	0.092915	109.47222	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	64.828072	86.075012	232.08513	200.53589	38.471451	0.55013	15.87979	7.98017	24.663788	911	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of aztreonam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aztreonam." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)NCCCC)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_912	null	6.721246	579.65741	4.3861	4	4	13	42	0	2	4	109.2	104.836	153.04829	72.478996	1	1	0	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	1	1	1	1	0	0	0	1	0	0	0	0	0	0	0	2	6	0	0	12	2	0	2	6	2	0	0	0	1	0	2	0	0	0	0	0	0	1	1	2	1	0	0	0	2	0	0	0	0	0	0	0	8.4429	15.3458	0	0	39.8941	1.749	0	1.8906	8.9294	3.7245	0	0	0	4.8501	0	11.1237	0	0	0	0	0	0	2.9894	17.480101	34.714001	7.9768	0	0	0	34.941101	0	0	0	0	0	0	0	4.2214	2.5576	0	0	3.3245	0.8745	0	0.9453	1.4882	1.8623	0	0	0	4.8501	0	5.5618	0	0	0	0	0	0	2.9894	17.480101	17.357	7.9768	0	0	0	17.4706	0	0	0	0	0	0	0	212	609	245	564	64	29.531199	1.880597	2.020053	0.184018	6,620	7.688734	37.375717	25	3.284095	0.210877	9,519.3633	186.3604	240.66704	93	27,774	46,888	56.857143	13	28,562	80,562	315.2381	209	4,462	266	64.300392	6.620215	2.410825	1,332	633	15.071428	2.034014	23.777996	14.054409	10.224563	7.063195	4.75338	2.855686	0.566143	0.31232	0.167616	0.090554	0.048504	0.025961	5,876.4941	352.15741	5.683723	1,044	0.936961	8.5	4	3.576389	2.392778	1.389167	1.142177	0.788265	0.721372	0.432199	0.427107	0.188889	0.065574	0.055881	0.037387	0.022406	0.017306	0.011765	0.010608	0.006451	0.006674	0.416267	36,276	99.293098	186.3604	128.17384	0	0	24	34	102	0	72	0	0	0	54	0	80	0	0	0	0	0	0	0	4	0	0	0	5,508.0117	5,515.7891	5,506.2041	7,209.0122	7,679.5884	1.654602	1.652395	1.654936	1.28002	1.205248	20	10	1	1.381788	30.061903	20.282427	17.85598	14.375997	11.786868	8.161106	30.061903	20.282427	17.85598	14.375997	11.786868	7.924107	0.71576	0.450721	0.292721	0.184308	0.120274	0.075468	5.006394	414.08771	34.749744	17.543432	15.154872	14.514995	0.569161	0.328082	0.180039	0.100141	104.83334	0	1	3	0	0	0	42	45	21	23	4	2	0.5	2	44	-21	0.5	-2	0.095238	723.90558	1.780932	722.12469	65.307335	117.79747	107.25413	20.673861	9.047772	16.425537	4.298225	0	35.550434	347.55084	28.171394	35.318058	49.108437	0	0	57.655075	54.159927	175.35379	228.52637	45.05069	0	15.87979	0	34.682064	912	None	{ "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." }
S1(=O)(=O)CC(Cc2cc(CCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_913	null	6.721246	446.62259	3.3965	3	3	8	31	0	4	3	99.589996	71.584	123.4416	56.553001	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	3	6	0	0	7	4	0	0	5	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	1	0	0	0	14.5716	15.43	0	0	28.7477	6.8325	0	0	13.5749	0	0	0	0	5.1064	0	0	0	0	0	0	0	0	0	32.478199	35.479698	0	0	0	0	0	0	0	0	-2.2178	0	0	0	4.8572	2.5717	0	0	4.1068	1.7081	0	0	2.715	0	0	0	0	5.1064	0	0	0	0	0	0	0	0	0	16.2391	17.739799	0	0	0	0	0	0	0	0	-2.2178	0	0	0	160	337.02368	184	275.46155	48	20.977865	1.797102	1.967385	0.218333	2,932	6.305377	29.20475	21	3.05034	0.238768	3,491.9856	121.70055	161.87166	65.166664	12,225	17,626.309	32.703434	11	12,327	25,526.615	189.16129	135	1,679	135	42.593029	5.725454	4.962163	787	378	12.193548	2.135276	19.088875	11.962693	10.03653	6.940574	5.266661	3.317367	0.61577	0.362506	0.213543	0.121764	0.073148	0.04365	2,431.3333	132.03232	5.158798	216	1.087518	8.5	3.777778	2.625	2.271111	1.131944	0.834286	0.630208	0.592089	0.328125	0.119682	0.257576	0.080378	0.054688	0.051616	0.026324	0.020348	0.015005	0.014802	0.009375	0.004603	0.530113	13,793	70.536644	121.70055	99.228394	0	0	16.527779	0	20	3	0	0	0	0	38	14	0	0	0	0	0	0	0	0	0	0	0	0	2,458.009	2,533.7217	2,458.1726	2,886.7791	2,921.5986	1.843311	1.779741	1.843198	1.568725	1.55313	16	8	1	1.547909	22.845648	15.534225	15.292866	11.409975	9.530562	7.096043	22.595648	14.680673	14.006635	10.595201	8.500533	6.170499	0.728892	0.444869	0.298014	0.185881	0.118063	0.081191	4.092471	270.39709	26.110826	11.764045	10.531884	9.908675	0.587711	0.329072	0.170128	0.099563	71.138885	0	0	3	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	587.03748	1.780932	585.25653	56.108295	74.785728	91.222099	0	10.58502	5.065188	0	0	0	349.27115	34.805656	0	33.795429	0	0	78.266518	31.735371	209.43065	147.21666	10.746737	0	16.376654	0	24.663788	913	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eugenol, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eugenol." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)(C)C	BACE_914	null	6.69897	433.55441	3.146	2	3	9	31	2	2	2	65.940002	77.667999	118.154	54.106998	1	1	0	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	6	2	0	0	7	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	29.6409	4.9168	0	0	25.927999	2.327	0	1.3051	9.4396	0	3.5878	0	0	5.3882	0	5.6734	0	0	0	0	0	0	0	17.499001	16.1527	0	0	0	0	34.232399	0	0	0	0	0	0	0	4.9402	2.4584	0	0	3.704	1.1635	0	1.3051	1.8879	0	1.7939	0	0	5.3882	0	5.6734	0	0	0	0	0	0	0	17.499001	16.1527	0	0	0	0	17.116199	0	0	0	0	0	0	0	158	407	178	364	46	19.186106	1.660714	1.856897	0.2283	2,908	6.253764	29.124691	20	2.845033	0.234931	53,584.102	120.88744	161.73045	68	11,768	19,467	29.431841	12	11,516	30,528	187.6129	134	1,662	106	43.790497	5.554461	2.349546	712	352	11.354838	1.698231	19.299107	10.632688	9.848504	5.573346	3.611064	2.232509	0.622552	0.332271	0.209543	0.10718	0.058243	0.034883	2,643.3333	72.894066	5.726643	36	0.996814	11	4.222222	2.9375	1.911111	1.6875	0.774694	0.703125	0.443941	0.325625	0.235588	0.34375	0.089835	0.063859	0.042469	0.0375	0.017215	0.018503	0.011683	0.010504	0.0076	0.635318	13,388	69.504684	120.88744	89.370056	0	0	18	4	14	0	28	0	0	0	5	0	30	0	0	0	0	0	0	0	4	0	0	0	2,511.5596	2,514.5398	2,509.7817	3,058.498	3,219.4067	2.239108	2.236685	2.240173	1.854637	1.768101	14	7	1	1.94463	23.396976	14.274713	14.839825	9.739258	7.626216	5.089501	23.396976	14.274713	14.839825	9.739258	7.626216	5.089501	0.754741	0.446085	0.315741	0.187293	0.123003	0.079523	3.947563	262.5224	27.129341	11.341255	11.035253	9.925186	0.602688	0.312563	0.150606	0.08561	77.666664	0	0	2	0	0	0	31	32	12	12	2	2	1	1	22	-10	0.387097	-1.666667	0.166667	607.9043	1.780932	606.12335	82.320854	63.613689	68.80648	0	7.938765	11.360349	0	0	35.550434	338.31369	18.41943	24.717337	35.550434	0	0	56.657166	48.259876	251.95822	108.20742	23.302103	7.98017	8.188327	0	24.663788	914	None	{ "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." }
FC(F)(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_915	null	6.69897	443.36719	3.1501	4	0	8	31	1	1	3	77.150002	97.834999	98.228996	45.069	1	1	0	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	0	8	1	0	2	4	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	2	0	0	0	5	0	0	0	0	0	0	0	3.4487	1.0351	0	0	22.9347	-2.371	0	1.4787	4.9909	0	-4.5689	0	9.078301	0	0	0	0	0	0	6.0509	0	2.5275	0	0	16.075899	13.364	0	0	0	74.348099	0	0	0	0	0	0	0	3.4487	0.5175	0	0	2.8668	-2.371	0	0.7393	1.2477	0	-2.2845	0	9.078301	0	0	0	0	0	0	6.0509	0	2.5275	0	0	16.075899	6.682	0	0	0	14.8696	0	0	0	0	0	0	0	164	630	193	517	51	20.572401	1.754717	1.94182	0.220474	2,730	5.870968	28.796389	23	2.812889	0.221223	8,597.0146	125.88841	159.45352	74	11,229	24,551	35.311134	12	11,088	52,428	176.12903	115	1,895	139	67.820717	6.148597	5.621279	719	350	11.290322	1.858481	16.196711	9.016736	6.688934	4.643384	3.057224	1.86087	0.522475	0.273234	0.136509	0.074893	0.038699	0.019796	2,243.0667	121.80859	4.127053	180	0.819703	9.5	4.444445	3.361111	2.002222	1.514445	1.048209	0.651077	0.539194	0.455941	0.316198	0.287879	0.090703	0.065904	0.038504	0.029124	0.022787	0.017134	0.015406	0.013027	0.0102	0.580467	11,947	72.902428	125.88841	94.728905	0	0	20.5	6	48	0	144	0	0	0	22	0	125	0	0	0	0	0	0	0	98	0	0	0	2,139.4644	2,143.8157	2,134.7651	3,168.5212	3,439.6875	2.16939	2.165959	2.172618	1.539894	1.434954	15	8	0.875	1.707098	22.81119	14.52553	14.471214	10.70314	8.61446	6.131038	22.81119	14.52553	14.471214	10.70314	8.61446	5.931054	0.735845	0.440168	0.295331	0.172631	0.109044	0.066641	3.939541	283.08566	25.331141	10.318616	8.868899	8.431687	0.597755	0.324783	0.173011	0.097908	97.833336	0	1	2	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	471.98154	21.914885	450.06668	36.904675	62.533512	56.947674	41.418816	105.09169	10.130377	0	0	0	158.95482	9.751966	40.543346	9.706819	90.539619	0	34.319988	39.612499	67.104942	129.42915	31.029167	3.271739	7.98017	0	8.692145	915	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(3,3,3-trifluoropropoxy)phenyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, difluoromethyl, and 3-hydroxy-3-(trifluoromethyl)phenyl groups, respectively (the 1S,3R stereoisomer). A fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a member of ureas, a carbohydrazide, an organofluorine compound and an ether." }
FC(F)Oc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_916	null	6.69897	397.32361	3.9766	4	0	6	28	1	1	3	77.150002	86.917999	89.8731	41.490002	1	0	0	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	0	0	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	4	0	0	0	0	0	0	0	3.3915	0	0	0	21.6467	-4.792	0	1.3423	4.1938	0	-0.8849	0	8.9298	0	0	0	0	0	0	5.8821	0	2.4524	0	0	15.7268	11.6714	0	0	0	58.909901	0	0	0	0	0	0	0	3.3915	0	0	0	2.7058	-2.396	0	0.6712	1.0485	0	-0.8849	0	8.9298	0	0	0	0	0	0	5.8821	0	2.4524	0	0	15.7268	5.8357	0	0	0	14.7275	0	0	0	0	0	0	0	148	566	177	469	48	18.898424	1.777778	1.963922	0.230031	1,958	5.179894	26.116962	21	2.677867	0.214335	2,183.9368	110.91112	137.59987	66.5	8,119	17,709	26.908163	11	8,003	37,629	139.85715	90	1,396	118	57.478722	6.025902	4.381941	570	276	9.857142	1.5	14.481883	7.979699	5.853799	4.21429	2.859008	1.722675	0.51721	0.26599	0.133041	0.071429	0.03713	0.018931	1,555.4667	93.213593	3.180134	180	0.79797	8	4	3.361111	2.002222	1.32	0.986168	0.63198	0.484529	0.230633	0.111519	0.266667	0.090909	0.070023	0.040044	0.026939	0.024654	0.019151	0.01563	0.009225	0.008578	0.563243	7,543	65.870995	110.91112	86.37558	0	0	18.25	6	48	0	102	0	0	0	22	0	86	0	0	0	0	0	0	0	56	0	0	0	1,497.7678	1,500.969	1,494.3832	2,234.4795	2,430.6064	2.301612	2.29781	2.305163	1.643029	1.531245	13	7	0.857143	1.777826	20.474327	13.234925	12.647875	9.968729	8.311947	5.878438	20.474327	13.234925	12.647875	9.968729	8.311947	5.678453	0.731226	0.441164	0.287452	0.168962	0.107947	0.066029	3.672951	251.09288	22.449923	9.276087	7.205586	7.437408	0.591562	0.33778	0.190257	0.107902	86.916664	0	1	2	0	0	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	415.05347	0	415.05347	25.618038	62.533512	67.905113	19.503931	87.073219	10.130377	0	0	0	142.28929	0	50.295311	9.706819	72.521149	0	34.319988	39.612499	45.19006	96.227631	41.986607	3.271739	7.98017	0	13.941502	916	(5R)-2-amino-5-[3-(difluoromethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "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 2,6-difluorophenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively (the 1S enantiomer). A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of pyrazoles, an organofluorine compound and a tertiary amino compound." }
S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_917	null	6.69897	469.6593	3.1916	2	3	7	33	0	4	4	95.150002	72.167999	131.99989	61.125	1	1	0	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	4	5	0	0	8	3	0	0	4	2	1	0	0	1	0	0	1	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	1	0	0	0	19.9422	12.6128	0	0	33.604801	4.6819	0	0	12.2723	5.2006	1.8597	0	0	5.1711	0	0	5.4865	0	0	0	0	0	0	17.821699	35.741501	0	0	0	0	0	0	0	0	-2.2003	0	0	0	4.9856	2.5226	0	0	4.2006	1.5606	0	0	3.0681	2.6003	1.8597	0	0	5.1711	0	0	5.4865	0	0	0	0	0	0	17.821699	17.8708	0	0	0	0	0	0	0	0	-2.2003	0	0	0	180	357.02368	211	317.46155	53	23.057306	1.833333	2.011149	0.208255	3,445	6.524621	30.714788	27	3.048203	0.23238	6,356.6572	135.43629	175.63435	68.666664	14,805	20,643.924	34.738293	13	15,415	29,797.846	208.78787	150	1,940	138	38.456402	5.850553	4.954667	877	409	12.393939	2.200184	20.434553	12.62306	11.42151	7.665367	5.617573	3.69705	0.619229	0.350641	0.211509	0.114408	0.067682	0.038511	2,791.6667	210.98613	5.431745	1,044	1.051922	10	4.444445	3.041667	2.408889	1.218889	0.860363	0.661458	0.705208	0.463133	0.135498	0.277778	0.082305	0.05739	0.050185	0.027086	0.020008	0.014699	0.015671	0.011027	0.004371	0.55615	16,777	78.037033	135.43629	104.34389	0	0	16.777779	9	37	11	0	0	0	0	12	6	0	0	0	0	0	0	0	0	0	0	0	0	2,839.9761	2,932.2139	2,840.1428	3,305.3079	3,338.0757	1.600716	1.544381	1.600628	1.373049	1.361224	16	8	1	1.322845	24.052753	16.407347	16.995293	12.715634	10.443312	8.143974	23.802753	15.553793	15.709061	11.90086	9.413282	6.915681	0.721296	0.43205	0.290909	0.177625	0.113413	0.075997	4.263982	307.43539	26.55986	10.85704	10.562713	8.738227	0.603607	0.338053	0.17394	0.101455	71.722221	0	1	3	0	0	0	33	36	21	22	4	3	0.75	1.333333	41	-19	0.636364	-1.809524	0.142857	601.14532	1.780932	599.36438	63.656693	67.237328	93.218689	10.921895	12.541348	0	4.298225	0	0	349.27115	24.192556	0	33.795429	0	0	75.542885	34.459007	226.6071	152.91364	10.746737	10.035862	8.188327	0	24.663788	917	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of tetracycline, 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 tetracycline." }
FC(F)(F)Oc1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC1CC1	BACE_918	null	6.677781	443.48459	5.6916	2	0	7	32	1	1	5	64.82	75.334999	111.1385	51.701	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	6	0	0	8	1	0	2	4	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	3	0	0	0	0	0	0	0	0	18.068199	0	0	29.707899	2.9075	0	5.1259	9.3011	0	-3.3262	0	10.5066	0	0	0	0	0	0	7.4123	0	4.0686	0	0	0	5.5229	0	0	0	43.626202	0	0	0	0	0	0	0	0	3.0114	0	0	3.7135	2.9075	0	2.563	2.3253	0	-1.6631	0	10.5066	0	0	0	0	0	0	7.4123	0	4.0686	0	0	0	5.5229	0	0	0	14.5421	0	0	0	0	0	0	0	180	495	217	478	54	24.038136	1.979381	2.119525	0.203962	2,812	5.669355	29.346407	29	2.783981	0.204932	393.35608	135.97127	164.55083	71.5	12,428	21,359	34.234375	12	13,206	37,550	175.75	112	2,040	143	40.042351	4.653622	5.982977	736	336	10.5	1.71875	17.659819	11.038178	8.725368	6.500053	4.813216	3.232471	0.551869	0.306616	0.161581	0.090279	0.048618	0.026496	2,175.6724	222.58226	3.393624	3,132	0.919848	8.5	4.277778	3.333333	2.077222	1.1675	0.862086	0.638889	0.454011	0.470648	0.20754	0.236111	0.083878	0.061728	0.035207	0.019458	0.016904	0.015212	0.01135	0.011766	0.006695	0.491615	11,738	78.808495	135.97127	96.767693	0	0	17.75	15	28	0	108	0	0	0	0	0	6	0	0	0	0	0	0	0	6	0	0	0	2,269.6785	2,272.7588	2,266.7825	2,925.5039	3,105.7048	1.658592	1.656744	1.660042	1.330861	1.265581	14	7	1	1.339323	22.346724	15.349122	15.0813	11.729155	10.293386	7.74544	22.346724	15.349122	15.0813	11.15424	10.293386	7.462122	0.698335	0.426364	0.279283	0.161656	0.103974	0.064329	4.185439	317.83517	23.560057	10.613797	8.849544	7.814427	0.59656	0.33698	0.196172	0.116418	79.333336	1	1	3	0	0	0	32	36	24	26	5	3	0.6	1.666667	49	-23	0.75	-1.916667	0.125	504.76422	9.693976	495.07022	47.573071	62.533512	39.743713	14.201327	17.645584	59.120605	0	0	0	263.94638	0	19.458784	18.09766	0.447259	54.055416	34.638718	57.20229	160.662	113.07732	20.071724	7.340097	0	-6.106466	25.819407	918	None	{ "generated_text": "The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by cyclohexyl, p-methoxyphenyl and trifluoromethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a cyclohexyl group. A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of cyclohexanols, a pyrrolidinone, an organofluorine compound and a tertiary alcohol." }
S(=O)(=O)(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C	BACE_919	null	6.677781	551.70862	3.1785	3	3	10	38	0	3	3	108.46	97.917999	143.4436	64.511002	1	1	0	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	6	0	0	7	3	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	3	0	0	0	0	2	0	0	0	1	0	0	0	23.3305	17.2766	0	0	26.591	3.8972	0	1.3269	9.6659	0	3.5828	0	0	5.6338	0	5.8074	0	0	0	0	0	0	0	18.219	51.7812	0	0	0	0	35.0774	0	0	0	-2.11	0	0	0	4.6661	2.8794	0	0	3.7987	1.2991	0	1.3269	1.9332	0	1.7914	0	0	5.6338	0	5.8074	0	0	0	0	0	0	0	18.219	17.260401	0	0	0	0	17.5387	0	0	0	-2.11	0	0	0	200	503.02368	230	394.46155	61	24.443602	1.707865	1.90266	0.202263	4,733	6.732575	33.992924	27	2.783066	0.202804	292,613.09	166.62325	208.94226	82.666664	19,402	31,721.154	42.526318	15	19,358	50,917.539	249.10527	169	3,044	158	66.889313	5.766413	4.843405	906	441	11.605263	1.646814	23.228487	13.848996	12.663115	8.330826	5.878032	3.673044	0.611276	0.346225	0.211052	0.119012	0.068349	0.039495	4,117.1665	183.43126	5.254051	216	1.038675	13.5	5.555556	3.375	2.164444	2.3125	1.403265	1.012153	0.883598	0.66375	0.417202	0.3375	0.092593	0.055328	0.036074	0.039195	0.021589	0.015815	0.014727	0.011444	0.00745	0.624264	22,693	90.993248	166.62325	119.1871	0	0	21.777779	4	46	14	28	0	0	0	49	21	86	0	0	0	0	26	0	0	4	0	0	0	4,042.0491	4,157.2813	4,039.8396	4,947.6465	5,097.3574	2.001465	1.955011	2.002174	1.655336	1.607232	14	7	1	1.729067	28.552753	18.481329	19.741053	13.316501	10.610248	7.014643	28.302753	17.58699	18.353916	12.559791	10.105066	6.654408	0.744809	0.439675	0.305899	0.179426	0.117501	0.071553	4.40895	368.74216	32.891346	13.571508	12.430288	11.746978	0.606631	0.319563	0.154633	0.086716	97.472221	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	708.68658	23.105251	685.5813	81.311493	44.540943	102.60191	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	18.41943	24.717337	69.345863	0	0	56.657166	36.54715	335.44244	103.42279	23.302103	7.98017	8.188327	0	24.663788	919	None	{ "generated_text": "The molecule is a sulfonamide, a member of pyrroles and a tertiary ammonium ion. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC=O)CC1)c1cc(ccc1)C(C)(C)C	BACE_920	null	6.677781	516.64301	2.8886	3	4	10	37	0	2	3	95.040001	92.500999	138.6992	62.110001	1	1	0	1	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	4	6	0	1	7	3	0	1	5	0	2	0	0	1	0	2	0	0	0	0	0	0	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	19.480301	18.2237	0	2.6145	26.776899	4.4746	0	1.3482	9.830401	0	3.7451	0	0	5.6941	0	11.6522	0	0	0	0	0	0	0	18.1721	31.8318	0	0	0	0	34.997398	0	0	0	0	0	0	0	4.8701	3.0373	0	2.6145	3.8253	1.4915	0	1.3482	1.9661	0	1.8725	0	0	5.6941	0	5.8261	0	0	0	0	0	0	0	18.1721	15.9159	0	0	0	0	17.498699	0	0	0	0	0	0	0	190	491	218	434	58	24.443602	1.761905	1.936027	0.202263	4,460	6.696697	33.358662	24	2.888094	0.207577	45,366.191	159.02646	202.20796	81.5	18,325	30,825	41.272461	13	18,325	50,974	241.08109	165	2,815	174	54.810261	5.751084	2.364811	916	445	12.027027	1.65084	22.190483	12.969343	11.341747	7.466241	5.339555	3.346941	0.599743	0.332547	0.202531	0.111436	0.063566	0.03678	3,899.6667	178.31525	5.300503	216	0.997642	11.5	4.666667	2.875	2.084445	2.048611	1.198367	0.887153	0.751575	0.4625	0.446077	0.294872	0.083333	0.049569	0.035939	0.034722	0.019329	0.014786	0.013186	0.008726	0.008922	0.554461	21,342	87.295799	159.02646	109.36504	0	0	21.25	18	53	0	54	0	0	0	28	0	60	0	0	0	0	0	0	0	4	0	0	0	3,911.238	3,915.5969	3,909.23	4,758.6948	5,002.9761	1.92494	1.922982	1.92558	1.599406	1.526809	15	8	0.875	1.69857	27.216969	17.413671	16.945667	12.151542	9.99575	6.773477	27.216969	17.413671	16.945667	12.151542	9.99575	6.773477	0.735594	0.446504	0.302601	0.181366	0.118997	0.074434	4.414556	351.17508	31.410538	13.981156	12.295202	11.869071	0.588567	0.31873	0.165232	0.094251	92.5	0	0	3	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	697.99689	23.105251	674.8916	75.94754	53.232697	121.45675	21.32432	7.938765	11.360349	0	0	35.550434	371.18604	18.41943	49.434673	35.550434	0	0	56.657166	36.54715	294.33429	108.20742	44.100121	21.894083	8.188327	0	24.663788	920	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino group of rolapitant. It is a conjugate acid of a rolapitant." }
O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)COC)ccc1)N	BACE_921	null	6.677781	358.43469	1.8278	4	1	5	26	1	1	3	97.019997	60.917999	97.602898	41.800999	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	2	6	0	0	4	1	0	3	2	0	1	0	1	0	0	1	0	0	0	1	0	1	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	7.5291	17.228701	0	0	14.6665	1.9222	0	3.9363	4.4113	0	0.3242	0	9.7434	0	0	4.9582	0	0	0	7.1183	0	3.1759	0	0	32.667702	7.5909	0	0	0	0	0	0	0	0	0	0	0	3.7646	2.8715	0	0	3.6666	1.9222	0	1.3121	2.2056	0	0.3242	0	9.7434	0	0	4.9582	0	0	0	7.1183	0	3.1759	0	0	16.3339	7.5909	0	0	0	0	0	0	0	0	0	0	0	136	350	164	341	45	18.087494	1.846154	2.005058	0.235131	1,572	4.836923	24.428003	19	2.622901	0.214724	370.83014	100.04224	124.06089	57	6,596	10,771	21.52071	9	6,537	17,121	120.92308	80	1,064	114	32.730633	6.197383	2.248763	511	244	9.384615	1.35503	15.325914	9.01558	6.997481	5.323097	3.935416	2.299716	0.589458	0.321985	0.174937	0.095055	0.054659	0.027378	1,289.7333	83.019318	3.372208	180	0.965955	6	3.777778	3.173611	1.628889	1.035278	0.755238	0.454011	0.288502	0.129066	0.086014	0.214286	0.094444	0.070525	0.035411	0.022506	0.019875	0.016815	0.013738	0.007592	0.007819	0.495192	5,656	60.523499	100.04224	78.973061	0	0	14.5	24	71	0	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	1,317.7858	1,318.9994	1,318.0154	1,674.8871	1,764.6624	2.119226	2.117393	2.118894	1.712568	1.634026	12	6	1	1.778628	18.733841	12.485236	11.13561	9.634848	7.862737	5.323203	18.733841	12.485236	11.13561	9.634848	7.862737	5.123219	0.720532	0.445901	0.27839	0.172051	0.109205	0.064851	3.548018	226.75253	20.727041	9	6.542222	7.174745	0.578093	0.354047	0.20144	0.111503	60.916668	0	1	2	0	0	0	26	28	17	17	3	3	1	1	31	-14	0.653846	-1.647059	0.176471	470.32809	0	470.32809	72.225021	28.498562	91.948837	0	12.353073	4.684363	0	0	0	260.61823	10.004236	48.729717	16.228121	0.447259	0	30.508081	27.297974	183.09991	97.835838	36.659824	3.556777	15.96034	0	0	921	None	{ "generated_text": "The molecule is a trimethyl-substituted pyrraline that consists of pyrraline having a 3-methoxy-4-(2-aminoethyl)-1,3-oxazol-5-yl group at the 2-position. It has a role as a hapten. It is a member of isoxazoles, a member of pyrralines and a monomethoxybenzene." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)CC(C)(C)C	BACE_923	null	6.677781	477.61029	2.9509	3	3	10	34	0	2	3	83.760002	82.000999	128.1657	56.271	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	8	0	0	5	2	0	1	4	0	2	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.449499	25.432301	0	0	17.0623	2.4175	0	1.3512	6.0266	0	3.89	0	0	5.5972	0	5.7805	0	0	0	0	8.1507	0	4.3672	17.9025	16.423901	0	0	0	0	34.697399	0	0	0	0	0	0	0	4.8624	3.179	0	0	3.4125	1.2087	0	1.3512	1.5066	0	1.945	0	0	5.5972	0	5.7805	0	0	0	0	8.1507	0	4.3672	17.9025	16.423901	0	0	0	0	17.3487	0	0	0	0	0	0	0	176	445	200	405	49	22.651842	1.773913	1.946885	0.210111	3,653	6.511587	31.309898	23	2.893246	0.221805	15,193.084	139.62148	181.92307	75	15,122	24,287	35.692043	12	15,193	38,149	214.88235	152	2,138	136	48.316727	5.670972	2.342936	842	407	11.970589	1.738754	20.781475	12.242023	10.972029	6.514063	4.853143	2.935746	0.61122	0.340056	0.211001	0.108568	0.064709	0.034949	3,262.3333	161.96561	5.608635	180	1.020169	11	3.555556	2.8125	1.925556	1.48	0.980408	0.877622	0.539194	0.37	0.356604	0.305556	0.068376	0.057398	0.036331	0.028462	0.019608	0.016559	0.010784	0.009024	0.009144	0.552098	17,310	78.620872	139.62148	100.47208	0	0	19.5	27	46	0	74	0	0	0	5	0	30	0	0	0	0	0	0	0	4	0	0	0	3,151.4514	3,156.0537	3,149.6926	4,085.366	4,366.7207	1.865196	1.862668	1.865851	1.453794	1.365289	15	8	0.875	1.618311	24.93251	15.954946	15.988584	10.746324	8.98084	6.357515	24.93251	15.954946	15.988584	10.746324	8.98084	5.971432	0.733309	0.443193	0.307473	0.179105	0.119745	0.075588	4.259603	309.07214	28.453619	12.417217	13.137324	10.391611	0.591165	0.30426	0.167517	0.093727	82	0	1	2	0	0	0	34	36	17	17	3	3	1	1	31	-14	0.5	-1.647059	0.176471	658.70129	1.780932	656.92035	90.417587	38.158733	92.886002	10.921895	2.646255	11.360349	4.988153	0	35.550434	371.77188	18.41943	26.504679	35.550434	11.530024	0	35.366535	34.185932	319.42374	108.59799	28.290257	7.98017	8.188327	0	24.663788	923	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CC1CC1)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_924	null	6.677781	620.70929	5.252	5	3	14	45	0	2	5	113.3	108.169	161.75211	75.957001	1	1	0	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	2	7	0	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	8.5632	18.9526	0	0	36.364498	4.3585	0	2.2445	9.0712	3.4392	0	0	0	4.8864	0	5.756	0	0	0	0	6.3979	4.2187	3.1232	17.663401	36.390999	8.0234	0	0	0	35.283699	0	0	0	0	0	0	0	4.2816	2.7075	0	0	3.3059	1.4528	0	1.1222	1.5119	1.7196	0	0	0	4.8864	0	5.756	0	0	0	0	6.3979	4.2187	3.1232	17.663401	18.195499	8.0234	0	0	0	17.6418	0	0	0	0	0	0	0	234	651	274	612	70	32.42157	1.914894	2.055418	0.175624	7,814	7.892929	39.360096	30	3.253074	0.201588	10,735.724	208.17169	262.27994	99.5	33,476	55,020	61.241482	15	35,215	94,152	347.28888	235	5,053	277	68.955589	6.822215	2.412369	1,424	663	14.733334	2.106667	25.586636	15.391459	11.668466	8.116873	5.741355	3.613915	0.568592	0.314111	0.171595	0.092237	0.051262	0.028234	6,929.563	512.55994	5.940587	3,132	0.942334	9.5	4.5	3.854167	2.632778	1.660278	1.316145	0.903734	0.775038	0.45814	0.477406	0.193878	0.069231	0.05506	0.036065	0.022744	0.017318	0.011737	0.010334	0.006276	0.007021	0.422641	43,736	109.10365	208.17169	137.54672	0	0	25.25	54	133	0	94	0	0	0	54	0	80	0	0	0	0	0	0	0	4	0	0	0	6,494.9761	6,504.7524	6,493.249	8,641.3623	9,235.0654	1.478777	1.476643	1.478992	1.122149	1.052509	19	10	0.9	1.231496	31.92371	21.748755	19.469864	15.87558	13.16641	9.335869	31.92371	21.748755	19.469864	15.300665	13.16641	9.015536	0.709416	0.443852	0.286322	0.180008	0.117557	0.073898	5.240382	468.64713	36.170227	19.168756	15.762206	15.407516	0.575873	0.337656	0.188492	0.105723	109.66666	1	1	3	0	0	0	45	49	24	25	5	4	0.8	1.25	46	-21	0.533333	-1.75	0.166667	766.87006	6.230293	760.63977	70.36171	93.858475	124.06232	36.750076	9.047772	16.425537	0	0	35.550434	380.81372	28.171394	35.318058	52.476162	0	0	27.465719	70.231651	247.52426	213.46599	41.654949	0	15.87979	0	34.682064	924	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benazepril. It is a conjugate acid of a benazepril." }
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1	BACE_925	null	6.673664	589.54327	3.4427	4	3	12	39	0	5	3	126.83	126.056	128.95509	56.137001	1	1	0	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	1	5	0	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	1	1	3	0	0	0	7	0	0	1	0	0	0	0	3.1858	8.7488	0	0	17.6954	1.995	0	0	5.983	0	-8.5754	0	9.0589	4.4879	0	0	0	0	0	0	0	0	0	17.0767	17.143101	20.2131	0	0	0	110.9306	0	0	-0.1533	0	0	0	0	3.1858	1.7498	0	0	2.9492	0.4988	0	0	0.9972	0	-4.2877	0	9.0589	4.4879	0	0	0	0	0	0	0	0	0	17.0767	17.143101	6.7377	0	0	0	15.8472	0	0	-0.1533	0	0	0	0	202	769.1322	230	565.63635	60	25.254532	1.720588	1.910857	0.19899	5,640	7.611336	35.391315	26	3.276718	0.229781	553,422.31	167.47995	220.23662	93.833336	23,077	48,342.637	50.094673	15	23,067	100,097.45	289.23077	206	3,246	198	101.69572	6.499084	6.098287	1,183	577	14.794871	2.436555	20.689695	11.839069	9.29351	6.264828	4.466535	2.655136	0.530505	0.288758	0.154892	0.090795	0.051339	0.02886	4,834	209.9817	6.576686	216	0.866273	12.5	4.444445	3.625	2.791111	1.666667	1.363265	0.819444	0.674225	0.4725	0.475258	0.304878	0.074074	0.060417	0.047307	0.027322	0.021639	0.013889	0.01376	0.010053	0.010112	0.573339	31,811	91.399651	167.47995	125.96038	0	0	26.611111	9	71	11	131	0	0	0	90	30	339	0	0	0	0	67	0	0	240	0	0	0	4,615.5938	4,695.189	4,607.3638	6,761.9146	7,257.895	1.894586	1.859896	1.896939	1.348246	1.269848	19	10	0.9	1.56194	29.24613	18.853958	19.241871	13.408232	11.181902	8.00373	28.957455	18.157036	18.453583	12.703113	10.295276	7.256692	0.742499	0.442855	0.30756	0.184103	0.118337	0.078877	4.617796	369.17215	33.588669	14.510564	13.738625	12.497193	0.597344	0.31549	0.161903	0.092241	125.75926	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	635.16406	1.780932	633.38312	46.509182	80.971527	79.82579	19.503931	59.347927	74.550331	0	0	17.775217	256.68015	38.175629	22.605011	34.672932	54.055416	54.055416	17.159994	48.858452	93.619469	198.78386	33.514153	0.980913	8.188327	0	30.49449	925	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the amino function of flecainide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a flecainide." }
Clc1ccccc1-c1n(Cc2nc(N)c(NCCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1	BACE_927	null	6.657578	519.07751	6.8666	3	3	13	37	0	0	4	85.330002	78.113998	151.5638	70.528999	1	1	0	0	1	0	0	0	1	0	0	0	1	0	0	1	0	0	0	0	1	0	1	1	0	1	0	0	0	0	0	0	0	0	1	0	0	1	8	0	0	12	0	0	0	9	0	0	0	1	0	0	1	0	0	0	0	1	0	1	1	0	1	0	0	0	0	0	0	0	0	1	0	0	4.8786	21.4606	0	0	44.876701	0	0	0	19.822701	0	0	0	10.0143	0	0	5.8371	0	0	0	0	6.8686	0	3.9888	14.0779	0	9.016501	0	0	0	0	0	0	0	0	8.3783	0	0	4.8786	2.6826	0	0	3.7397	0	0	0	2.2025	0	0	0	10.0143	0	0	5.8371	0	0	0	0	6.8686	0	3.9888	14.0779	0	9.016501	0	0	0	0	0	0	0	0	8.3783	0	0	186	421.60495	216	452.11111	56	26.928509	1.964602	2.070515	0.192705	4,830	7.252252	33.961067	22	3.300556	0.230034	386.66266	155.3604	204.77161	78.333336	20,263	29,996	54.2542	10	20,719	44,873.668	261.08109	170	3,370	258	26.87398	3.027789	1.369438	1,183	562	15.189189	2.235208	21.290262	12.881638	8.989078	6.250026	4.127804	2.487483	0.575412	0.322041	0.169605	0.089286	0.047446	0.024387	3,886.3999	263.17355	4.617301	1,080	0.966123	5.5	3.777778	2.034722	1.787778	1.275278	0.917506	0.582483	0.558091	0.392508	0.196923	0.1375	0.071279	0.036334	0.032505	0.022373	0.016097	0.009873	0.010733	0.008921	0.005182	0.345614	25,886	85.97052	155.3604	115.08461	0	0	18.916666	22	66	0	0	30	0	0	16	0	0	24	0	0	0	0	0	0	0	0	0	0	3,720.063	3,739.5483	3,720.302	4,912.5376	5,195.502	1.759446	1.751697	1.759302	1.348092	1.276177	21	11	0.909091	1.345785	26.536959	18.389563	15.643367	13.221767	10.521709	7.671341	26.036959	18.100887	15.272576	12.863354	10.212717	7.118026	0.703702	0.452522	0.288162	0.183762	0.117388	0.073382	4.737257	348.69687	30.415285	16.038111	13.579256	13.183885	0.558816	0.324183	0.174719	0.098503	78.111115	0	1	3	0	0	0	37	40	23	23	4	4	1	1	42	-19	0.621622	-1.652174	0.173913	651.26904	0	651.26904	54.415424	132.45151	54.516682	9.751966	3.611739	11.666521	13.584602	0	7.026261	364.24435	26.089548	19.632048	9.441768	0	0	89.011513	70.915031	163.91692	226.94006	37.133846	0	8.188327	0	0	927	3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-3-yl]amino]propan-1-ol	{ "generated_text": "The molecule is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a 6-hydroxyhexyl group at position 2, a cyclohexyl group at position 5 and a 2-(hydroxymethyl)-4-methylhexyl group at position 3. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite. It is a pyrazolotriazine, a member of cyclohexanols, a primary alcohol and a tertiary amino compound." }
S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_928	null	6.657578	484.67389	3.1875	3	3	8	34	0	4	4	108.04	74.667999	136.2458	61.707001	1	1	0	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	4	6	0	0	7	3	0	0	4	2	1	0	0	1	0	0	1	0	0	0	1	0	0	1	2	0	0	0	0	0	0	0	0	1	0	0	0	20.015499	15.5428	0	0	29.551901	4.6415	0	0	11.93	4.9266	1.857	0	0	5.1703	0	0	5.0762	0	0	0	6.574	0	0	17.862801	35.834801	0	0	0	0	0	0	0	0	-2.2142	0	0	0	5.0039	2.5905	0	0	4.2217	1.5472	0	0	2.9825	2.4633	1.857	0	0	5.1703	0	0	5.0762	0	0	0	6.574	0	0	17.862801	17.9174	0	0	0	0	0	0	0	0	-2.2142	0	0	0	184	377.02368	215	337.46155	54	23.750454	1.837838	2.01082	0.205194	3,766	6.713013	31.519115	27	3.114122	0.232222	7,595.624	140.73746	182.94487	71.166664	16,102	22,732.461	37.591694	13	16,710	33,055.23	221.52942	158	2,160	163	40.670017	5.879407	4.974639	950	445	13.088235	2.211073	21.011524	12.992924	11.674343	7.645629	5.674995	3.737597	0.617986	0.35116	0.212261	0.112436	0.066765	0.037754	3,064.615	225.08252	5.566605	1,044	1.05348	10	4.444445	3.041667	2.408889	1.298889	0.880771	0.689236	0.705208	0.483133	0.176821	0.27027	0.080808	0.056327	0.048178	0.02706	0.019573	0.014665	0.015331	0.01098	0.005201	0.543192	18,855	80.384911	140.73746	107.79802	0	0	17.527779	19	63	19	0	0	0	0	12	6	0	0	0	0	0	0	0	0	0	0	0	0	3,130.0388	3,212.304	3,130.2329	3,618.3533	3,665.9243	1.585494	1.540018	1.585401	1.370589	1.354279	17	9	0.888889	1.320239	24.759861	16.907347	17.375719	12.850723	10.665643	8.38332	24.509861	16.053793	16.089487	12.035949	9.635613	7.155026	0.720878	0.433886	0.292536	0.176999	0.11336	0.076117	4.351699	318.8222	27.532534	11.487501	11.201709	9.302353	0.598599	0.331881	0.174518	0.103731	74.222221	0	1	3	0	0	0	34	37	21	22	4	3	0.75	1.333333	41	-19	0.617647	-1.809524	0.142857	621.78571	1.780932	620.00476	68.106056	67.237328	96.074814	0	9.895092	0	9.286378	0	0	371.18604	18.41943	7.861385	33.795429	11.530024	0	79.992249	31.812752	233.30186	151.43785	10.746737	10.035862	8.188327	0	24.663788	928	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvic acid." }
Ic1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_929	null	6.651695	599.51477	4.8562	2	3	9	35	0	2	3	65.940002	82.955002	142.4093	63.866001	1	1	0	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	1	4	7	0	0	6	2	0	1	6	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	1	19.4328	22.7391	0	0	22.101801	2.4636	0	1.3654	12.6055	0	3.845	0	0	5.7173	0	5.8156	0	0	0	0	0	0	0	18.038	16.4972	0	0	0	0	34.808498	0	0	0	0	0	0	3.8022	4.8582	3.2484	0	0	3.6836	1.2318	0	1.3654	2.1009	0	1.9225	0	0	5.7173	0	5.8156	0	0	0	0	0	0	0	18.038	16.4972	0	0	0	0	17.4042	0	0	0	0	0	0	3.8022	182	432.0242	209	394.62222	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	75.400002	15,688	24,505.889	34.36898	13	15,735	37,181.246	216.91429	153	2,237	132	47.423859	5.723436	2.336001	825	399	11.4	1.588571	21.135256	12.43946	10.991392	7.065665	5.141119	3.170732	0.603864	0.336202	0.203544	0.110401	0.062697	0.035626	3,372.6667	162.78972	5.495874	216	1.008605	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	115.5435	0	0	18.99	4	14	0	28	0	0	14	5	0	30	0	0	19	0	0	0	0	4	26	0	0	3,283.2419	3,316.585	3,280.6265	3,965.1809	4,151.8374	1.938999	1.923642	1.940053	1.619345	1.550798	14	7	1	1.688858	27.302753	17.241692	17.644693	12.178709	10.433862	7.890314	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	30.482161	13.335073	12.115812	11.613767	0.595533	0.318918	0.168267	0.100012	82.953331	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	668.10144	1.780932	666.32056	83.956215	55.033691	68.80648	0	7.938765	9.598063	0	0	35.550434	407.2178	18.41943	24.717337	35.550434	0	0	35.366535	89.543648	302.92444	97.445267	23.302103	7.98017	8.188327	0	24.663788	929	None	{ "generated_text": "The molecule is a tertiary ammonium ion that is the conjugate acid of cyclohexyl-N-methyl-N-[(3-hydroxycyclohexyl)methyl]methanamine, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a cyclohexyl-N-methyl-N-[(3-hydroxycyclohexyl)methyl]methanamine." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(OC)ccc2cc1	BACE_930	null	6.649752	463.3371	1.3302	3	2	8	31	0	0	3	109.98	72.891998	114.8931	54.859001	1	1	0	0	1	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	2	2	0	0	7	0	0	3	5	2	0	0	0	0	0	3	0	0	0	0	0	0	1	0	2	1	0	0	0	0	0	0	0	0	2	0	0	6.8792	3.7547	0	0	23.484501	0	0	4.4624	7.7721	4.2534	0	0	0	0	0	15.0671	0	0	0	0	0	0	3.4353	0	29.882999	7.571	0	0	0	0	0	0	0	0	15.4118	0	0	3.4396	1.8773	0	0	3.3549	0	0	1.4875	1.5544	2.1267	0	0	0	0	0	5.0224	0	0	0	0	0	0	3.4353	0	14.9415	7.571	0	0	0	0	0	0	0	0	7.7059	0	0	158	424.20987	182	423.22223	46	21.095648	1.805825	1.974874	0.217723	3,251	6.991398	29.78808	20	3.211	0.269577	7,618.2773	117.86346	165.18129	68.166664	13,657	22,543.889	33.023933	11	13,924	37,516.418	209.74193	156	1,666	135	36.045792	5.399445	1.95612	914	435	14.032258	2.097815	16.960903	9.310697	6.799442	4.454999	2.888564	1.755899	0.547126	0.282142	0.147814	0.078158	0.041265	0.022227	2,797.2415	151.90277	6.916946	174	0.846427	8	3.333333	2.479167	2.172778	0.878889	0.788617	0.411494	0.302855	0.2425	0.122543	0.242424	0.072464	0.053895	0.049381	0.021972	0.024644	0.012859	0.011217	0.008981	0.004713	0.497838	17,339	68.815086	117.86346	99.322678	0	0	17.083334	52	110	0	0	64	0	0	36	0	0	56	0	0	0	0	0	0	0	0	4	0	2,531.6765	2,562.0432	2,531.5012	3,597.2097	3,861.2598	1.746527	1.730081	1.746517	1.237141	1.151849	18	9	1	1.372753	23.543242	15.33861	14.434772	11.104836	9.302519	6.837153	22.543242	14.761259	13.69319	10.440982	8.456458	5.969594	0.727201	0.447311	0.297678	0.183175	0.120807	0.08067	4.220761	260.94186	26.515368	12.567368	11.741118	10.749302	0.582028	0.326934	0.178895	0.102842	76.888885	0	1	2	0	0	0	31	33	15	17	3	1	0.333333	3	33	-16	0.483871	-2.133333	0.066667	514.46118	10.525093	503.9361	65.413689	51.479984	117.37054	20.673861	4.301667	13.58349	4.298225	0	0	237.33972	9.45105	35.876671	23.825397	6.521303	0	62.39415	47.502571	94.599762	154.18036	30.107586	0	15.96034	0	34.041992	930	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of monocarboxymethyl-N-(2,6-dichlorobenzoyl)-2-(2,4-dimethoxyphenyl)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a monocarboxymethyl-N-(2,6-dichlorobenzoyl)-2-(2,4-dimethoxyphenyl)ethanamine." }
S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1	BACE_931	null	6.645892	562.64038	1.7877	4	3	11	38	0	5	3	130.49001	105.556	137.5179	60.025002	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	1	0	0	0	0	4	5	0	0	5	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	1	0	0	1	1	2	0	0	0	4	0	0	1	0	0	0	0	18.1332	10.0429	0	0	18.0916	2.9308	0	0	9.5542	0	-2.3271	0	9.2213	4.9551	0	0	0	0	0	0	6.9411	0	0	17.558701	17.598301	15.0778	0	0	0	68.340401	0	0	0.0709	0	0	0	0	4.5333	2.0086	0	0	3.6183	0.7327	0	0	1.5924	0	-1.1636	0	9.2213	4.9551	0	0	0	0	0	0	6.9411	0	0	17.558701	17.598301	7.5389	0	0	0	17.0851	0	0	0.0709	0	0	0	0	198	605.1322	228	475.63635	61	24.561384	1.714286	1.908566	0.201778	5,168	7.351351	34.545589	26	3.23137	0.227267	401,402.97	162.66774	212.28659	86.833336	21,190	37,455.273	46.63158	15	21,190	64,414.363	272	194	2,964	174	78.520828	6.553618	6.001297	1,100	536	14.105263	2.32133	22.017416	12.473672	10.884156	6.78883	4.637941	2.83944	0.579406	0.311842	0.184477	0.096983	0.054564	0.030863	4,411.1665	196.52979	6.309306	216	0.935525	12	5.111111	3.5	2.808889	1.666667	1.202449	0.881944	0.698917	0.50125	0.384144	0.3	0.086629	0.057377	0.049279	0.028249	0.02038	0.015206	0.013978	0.010665	0.008731	0.581763	28,110	89.41391	162.66774	120.56394	0	0	23.611111	24	90	17	115	0	0	0	44	22	110	0	0	0	0	37	0	0	27	0	0	0	4,299.6553	4,374.02	4,295.2563	5,842.6274	6,177.0962	1.891915	1.857028	1.893302	1.427091	1.360035	18	9	1	1.578969	28.539022	18.380833	18.674009	13.623326	10.805736	7.990486	28.250347	17.683908	17.885721	12.918208	9.919109	7.243449	0.74343	0.442098	0.303148	0.184546	0.116695	0.078733	4.510464	359.38205	32.77515	13.953197	12.356284	12.034689	0.601065	0.330844	0.161428	0.093315	105.25926	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	681.5976	1.780932	679.81665	77.426353	56.263134	100.02972	20.673861	59.347927	15.429726	4.988153	0	17.775217	329.66351	38.175629	22.294813	34.672932	54.055416	0	30.917171	43.956306	200.51208	187.94466	33.514153	0.980913	8.188327	0	26.385181	931	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of haloxyfop-P. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a haloxyfop-P." }
O1c2c(cc(NC(=O)c3oc(cc3)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_933	null	6.638272	382.41309	1.4642	5	1	2	28	0	1	4	110.16	67.835999	99.164398	44.928001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	1	0	0	5	0	0	3	5	0	2	0	1	0	0	1	0	0	0	1	0	1	0	0	2	1	1	0	0	0	0	0	0	0	0	0	0	16.270599	2.0812	0	0	15.9985	0	0	2.8672	8.1674	0	0.7309	0	9.3818	0	0	4.5944	0	0	0	6.5727	0	2.8954	0	0	31.6091	8.791	7.1284	0	0	0	0	0	0	0	0	0	0	4.0677	2.0812	0	0	3.1997	0	0	0.9557	1.6335	0	0.3654	0	9.3818	0	0	4.5944	0	0	0	6.5727	0	2.8954	0	0	15.8046	8.791	7.1284	0	0	0	0	0	0	0	0	0	0	160	432	195	455	50	19.591572	1.806452	2.013147	0.225926	1,944	5.142857	26.09399	27	2.659535	0.214122	2,446.7432	113.3798	137.56496	62	8,447	14,280	23.775511	13	8,723	24,454	138.85715	97	1,172	114	39.356159	6.074241	2.418726	589	273	9.75	1.446429	16.198629	8.960885	7.808337	5.022459	3.568616	2.422373	0.578522	0.289061	0.159354	0.076098	0.041496	0.021437	1,460.4	129.11006	3.679123	875	0.867182	9.5	4.666667	3.895833	2.752778	1.302778	0.890794	0.501772	0.365583	0.310332	0.181716	0.306452	0.095238	0.077917	0.056179	0.027719	0.024744	0.01792	0.014061	0.011936	0.009086	0.632166	7,523	68.31102	113.3798	83.096596	0	0	15.5	24	91	0	0	0	0	0	40	0	0	0	0	0	0	0	0	0	0	0	0	0	1,530.8572	1,532.585	1,531.2291	2,116.969	2,258.0752	1.897554	1.895478	1.89711	1.391478	1.307854	12	6	1	1.496618	20.26722	13.110628	13.544418	11.003246	8.739333	7.252727	20.26722	13.110628	13.544418	11.003246	8.739333	6.66666	0.723829	0.422923	0.276417	0.166716	0.10162	0.064725	3.703354	263.89853	21.240376	7.601832	6.76	5.766635	0.616114	0.360549	0.19715	0.119538	67.833336	0	2	2	0	0	0	28	31	19	21	4	2	0.5	2	40	-19	0.678571	-2	0.105263	448.74423	0	448.74423	67.220833	32.20311	81.655891	18.513504	12.353073	9.749552	10.455078	0	0	216.59317	18.513504	48.729717	16.228121	0.447259	0	0	73.53212	177.50189	54.000523	35.479481	8.639962	7.98017	7.691464	0	933	N-(2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl)-5-methylfuran-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrrolopyrimidines that is 4-(1-methylpyrrolidin-2-yl)pyrrolo[1,2-d]pyrimidine-6-carboxamide carrying additional 2-(dimethylamino)-3-methylbutyl and hydroxy substituents at positions 3 and 4 respectively. It is a pyrrolopyrimidine, a tertiary amino compound, a hydroxypyrimidine and a pyrrolopyrimidine." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(OC)=O)CC1)c1cc(ccc1)C(C)(C)C	BACE_934	null	6.619789	546.66901	3.6106	4	4	11	39	0	2	3	104.27	97.667999	144.39481	64.582001	1	1	0	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	0	7	3	0	2	5	0	2	0	0	1	0	2	0	0	0	0	0	0	0	1	2	1	0	0	0	2	0	0	0	0	0	0	0	23.1224	18.0863	0	0	26.842199	4.3621	0	2.3517	9.836	0	3.7088	0	0	5.7062	0	11.6975	0	0	0	0	0	0	0	18.280701	32.766998	7.6665	0	0	0	35.162701	0	0	0	0	0	0	0	4.6245	3.0144	0	0	3.8346	1.454	0	1.1759	1.9672	0	1.8544	0	0	5.7062	0	5.8487	0	0	0	0	0	0	0	18.280701	16.383499	7.6665	0	0	0	17.581301	0	0	0	0	0	0	0	200	535	229	474	61	25.542213	1.746269	1.925005	0.197866	5,180	6.990553	34.863674	25	3.010298	0.205452	131,189.84	170.80916	216.87563	86.5	21,190	36,078	47.137409	14	21,143	60,396	265.64102	178	3,418	201	59.100605	5.790906	2.372561	1,011	493	12.641026	1.822485	23.521381	13.511462	11.693149	7.669869	5.446594	3.468919	0.603112	0.329548	0.198189	0.10957	0.062605	0.036515	4,508.6665	195.84972	5.262785	216	0.988644	12.5	4.888889	3.125	2.244444	2.076389	1.299592	1.008681	0.776266	0.50125	0.565861	0.304878	0.082863	0.05123	0.036794	0.032959	0.019994	0.016011	0.01252	0.008496	0.009927	0.565744	25,767	92.424873	170.80916	115.66784	0	0	22.75	18	73	0	54	0	0	0	53	0	90	0	0	0	0	0	0	0	4	0	0	0	4,547.1904	4,552.3789	4,545.2144	5,670.4995	5,981.3789	1.934053	1.932038	1.934587	1.577123	1.501564	16	8	1	1.708788	28.794317	18.307518	17.906115	12.887244	10.270232	7.096386	28.794317	18.307518	17.906115	12.887244	10.270232	7.096386	0.738316	0.446525	0.303493	0.184103	0.118049	0.074699	4.553178	376.47186	33.385254	14.862911	13.158789	12.723129	0.591718	0.319773	0.159273	0.091241	97.666664	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	739.03784	23.105251	715.93262	88.641174	53.232697	96.780678	31.076284	7.938765	11.360349	0	0	35.550434	414.45746	28.171394	24.717337	60.267773	0	0	56.657166	36.54715	307.02792	141.07974	33.337967	7.98017	8.188327	0	35.062889	934	None	{ "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." }
s1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_937	null	6.619789	348.42151	2.0308	3	0	3	25	0	1	4	99.82	56.084999	97.001701	47.014999	1	0	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	0	0	0	1	0	0	0	11	0	0	2	4	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	0	0	0	3.6438	0	0	0	35.8507	0	0	2.057	7.9906	0	-0.3554	0	9.149	0	0	0	0	0	0	6.2474	5.5176	2.7622	0	0	15.9367	0	0	0	0	0	0	2.47	0	0	0	0	0	3.6438	0	0	0	3.2592	0	0	1.0285	1.9977	0	-0.3554	0	9.149	0	0	0	0	0	0	6.2474	5.5176	2.7622	0	0	15.9367	0	0	0	0	0	0	2.47	0	0	0	0	0	138	332.44446	170	360	44	18.780642	1.986755	2.119596	0.230752	1,335	4.45	23.384176	22	2.392629	0.203128	66.143784	97.394447	116.27853	53	5,934	9,371.333	17.455999	9	6,202	15,081.667	106.8	70	920	76	22.01152	6.149374	2.422813	432	198	7.92	1.0624	13.586341	7.79831	5.873301	4.472998	2.872623	1.869369	0.543454	0.278511	0.143251	0.07455	0.038819	0.019887	1,027.2	101.1135	2.794738	900	0.835533	5	4	2.701389	1.518889	1.042222	0.705351	0.410608	0.147416	0.070015	0.004691	0.178571	0.097561	0.061395	0.033753	0.02316	0.019064	0.014665	0.007371	0.007002	0.002346	0.442542	4,381	60.076046	97.394447	80.124123	0	0	12.444445	24	15	34	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	1,037.5952	1,047.7166	1,037.6724	1,175.1426	1,204.0537	2.019596	2.003809	2.019456	1.807193	1.768903	10	5	1	1.585498	17.7945	12.625864	11.442543	10.630646	7.993038	6.631023	17.440947	12.125864	10.944652	10.116127	7.685167	5.333098	0.697638	0.433067	0.266943	0.168602	0.103854	0.063489	3.52902	226.90195	18.844414	7.856075	6.263414	5.921725	0.588264	0.371551	0.211817	0.120707	56.083332	0	2	2	0	0	0	25	28	22	22	4	4	1	1	40	-18	0.88	-1.636364	0.181818	367.086	0	367.086	25.618038	53.953518	98.480621	36.601162	18.911983	0	0	0	0	133.52069	0	40.23315	9.706819	16.382317	0	25.739992	58.282528	67.033852	118.38372	20.071724	3.271739	7.98017	0	0	937	2-amino-3-methyl-5-pyridin-4-yl-5-(3-thiophen-3-ylphenyl)imidazol-4-one	{ "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 p-tolyl groups, respectively. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a tertiary amino compound, a methyl ketone and an aromatic ketone." }
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)C(=O)N(CCC)CCC)cccc2)Cc1ccccc1	BACE_938	null	6.619789	571.72961	4.9273	4	3	14	42	0	2	4	100.41	92.501999	162.58141	76.331001	1	1	0	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	0	0	0	0	3	7	0	0	14	2	0	2	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	0	0	0	13.5399	19.735399	0	0	53.387798	2.5568	0	2.6998	9.8945	4.2943	0	0	0	5.0876	0	6.1151	0	0	0	0	0	4.2745	3.4235	17.937401	36.844898	8.1086	0	0	0	0	0	0	0	0	0	0	0	4.5133	2.8193	0	0	3.8134	1.2784	0	1.3499	2.4736	2.1472	0	0	0	5.0876	0	6.1151	0	0	0	0	0	4.2745	3.4235	17.937401	18.422501	8.1086	0	0	0	0	0	0	0	0	0	0	0	210	511	244	514	65	29.81888	1.909091	2.033937	0.183128	6,586	7.649245	37.336239	24	3.262363	0.210359	3,745.0522	187.17467	240.49576	90	27,645	42,264	55.553288	12	28,442	65,886	313.61905	215	4,142	250	42.430752	6.80221	2.139495	1,291	614	14.619047	2.142857	24.831087	14.814692	10.616604	7.421975	5.166925	3.147422	0.591216	0.329215	0.176943	0.093949	0.052724	0.028102	5,860.3564	351.19034	6.057758	1,044	0.987646	7	4.222222	3.201389	2.410556	1.469167	1.138141	0.778734	0.673493	0.417824	0.308646	0.155556	0.07037	0.049252	0.036524	0.021605	0.016495	0.011452	0.010204	0.006529	0.005231	0.377987	36,097	99.635437	187.17467	127.52856	0	0	22.5	34	102	0	0	0	0	0	54	0	0	0	0	0	0	0	0	0	0	0	0	0	5,490.6787	5,497.4468	5,491.7876	7,184.835	7,634.6196	1.660502	1.658454	1.660173	1.277684	1.203927	19	10	0.9	1.386579	29.898766	20.443422	17.30002	14.568526	11.684793	8.380138	29.898766	20.443422	17.30002	14.568526	11.684793	8.14314	0.711875	0.454298	0.288334	0.184412	0.119233	0.076104	4.990581	415.65964	34.865185	18.222221	14.769231	15.126694	0.560658	0.334851	0.187752	0.106851	92.5	0	1	3	0	0	0	42	45	21	23	4	2	0.5	2	44	-21	0.5	-2	0.095238	771.12354	1.780932	769.34259	82.074432	128.17847	97.218269	21.378819	9.047772	5.065188	4.298225	0	0	423.86237	28.171394	35.318058	7.48396	0	0	106.41142	41.449295	228.02237	250.05069	23.654478	0	15.87979	0	34.682064	938	None	{ "generated_text": "The molecule is a peptide cation that is the conjugate acid of N-(2,4-dimethylphenyl)-N-(2,4,6-trimethylpiperidin-1-yl)-2-oxobutanamide, obtained by the protonation of the piperidine nitrogen. It is a conjugate acid of a N-(2,4-dimethylphenyl)-N-(2,4,6-trimethylpiperidin-1-yl)-2-oxobutanamide." }
S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)c1ccccc1)C(=O)NCc1ccccc1	BACE_939	null	6.619789	858.0769	4.9011	8	5	14	60	0	6	5	216.92	145.918	233.778	105.442	1	1	0	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	0	1	0	0	1	0	0	0	6	4	0	0	17	7	0	4	7	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	1	0	0	0	0	1	0	0	1	0	0	0	26.9914	8.8754	0	0	63.6777	8.9953	0	5.0631	15.2003	0	0	0	0	0	0	23.788401	0	0	0	0	0	3.0088	0	19.1924	110.9522	10.3125	0	0	0	0	3.4378	0	0	-2.9763	0	0	0	4.4986	2.2188	0	0	3.7457	1.285	0	1.2658	2.1715	0	0	0	0	0	0	5.9471	0	0	0	0	0	3.0088	0	19.1924	18.492001	10.3125	0	0	0	0	3.4378	0	0	-2.9763	0	0	0	308	780.46814	355	676.76923	99	40.974903	1.813602	1.97964	0.156222	16,203	9.154238	48.89222	37	3.526724	0.176013	52,885,416	322.22424	376.34897	129.16667	68,070	106,465.66	88.51667	21	70,648	172,036.25	540.09998	376	9,846	462	98.933678	7.144297	5.568922	2,339	1,106	18.433332	2.504444	35.052353	20.551939	16.323843	10.650601	6.965188	4.171895	0.584206	0.321124	0.181376	0.095951	0.050841	0.027267	13,202.577	740.10278	6.912586	17,712	0.963372	14.5	7.333334	4.0625	3.817778	3.319444	2.017959	1.722222	1.495591	1.153457	0.870732	0.226563	0.081481	0.041035	0.036017	0.026987	0.015173	0.01239	0.011417	0.009533	0.007572	0.460596	105,160	155.2437	322.22424	191.14993	0	0	32.972221	86	308	80	0	0	0	0	246	136	0	0	0	0	14	0	0	0	0	0	0	0	13,617.415	14,012.355	13,619.526	17,821.148	18,484.229	1.582167	1.543383	1.581918	1.21448	1.168627	24	12	1	1.339289	44.165092	29.795715	29.094772	22.205856	17.301804	12.455944	43.561539	28.49313	26.8958	20.733397	16.222822	11.630161	0.726026	0.445205	0.298842	0.186787	0.118415	0.076014	5.868879	711.89325	51.97633	25.221592	20.1898	21.848763	0.587917	0.329972	0.167927	0.095814	145.47223	0	0	4	0	1	0	60	64	33	35	5	3	0.6	1.666667	67	-32	0.55	-1.939394	0.090909	1,047.2598	0	1,047.2598	108.54276	161.58371	195.22806	0	15.300117	4.684363	0	0	0	561.92078	26.642733	78.532349	20.337006	33.175568	17.368519	161.34286	39.367374	297.26566	294.46741	39.228699	0	39.531593	0	0	939	N-[2-(benzylamino)-2-oxo-1-propan-2-ylsulfanylethyl]-4-hydroxy-4-[18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.15,9]henicosa-1(19),5,7,9(21),16(20),17-hexaen-13-yl]-2-propan-2-ylbutanamide	{ "generated_text": "The molecule is a member of the class of pyrrolidin-2-ones that is a hexadecatrienoyl derivative of alanine. It has a role as a human metabolite. It is a member of pyrrolidin-2-ones, a sulfone, an aromatic amide and a monocarboxylic acid amide. It derives from an alanine." }
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)(F)F	BACE_940	null	6.617983	449.40302	4.0321	4	0	4	33	0	1	5	77.050003	91.502998	114.5478	55.362999	0	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	1	0	0	0	0	0	0	0	0	0	0	0	13	0	0	1	8	0	2	0	1	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	35.970001	0	0	0.7897	8.0312	0	-5.0593	0	9.035	0	0	0	0	0	0	6.0683	15.1771	0	0	0	0	0	0	0	0	62.542	0	0	0	0	0	0	0	0	0	0	0	2.7669	0	0	0.7897	1.0039	0	-2.5296	0	9.035	0	0	0	0	0	0	6.0683	5.059	0	0	0	0	0	0	0	0	15.6355	0	0	0	0	0	0	0	186	598	228	564	62	24.443602	1.941176	2.097435	0.202263	2,788	5.280303	29.48037	30	2.645083	0.181611	876.11926	147.66226	168.57849	74.5	12,231	23,756	28.938477	13	12,872	47,815	168.9697	107	2,045	141	58.977848	6.759071	5.917603	684	314	9.515152	1.348026	16.883615	9.848512	7.505324	5.590098	4.060319	2.51449	0.511625	0.266176	0.134024	0.070761	0.037596	0.019049	2,118.908	210.56769	3.000011	6,264	0.798528	8	5.111111	3.763889	1.985	1.764445	1.308662	0.966234	0.53214	0.326566	0.144373	0.216216	0.09127	0.060708	0.030538	0.027145	0.020133	0.01584	0.010643	0.00933	0.007599	0.481824	10,589	84.809242	147.66226	100.06082	0	0	18.75	68	0	0	153	0	0	0	0	0	0	0	0	0	0	0	0	0	33	0	0	0	2,162.9524	2,166.1396	2,158.6396	2,535.3481	2,667.7856	1.874363	1.872261	1.877016	1.651374	1.58778	12	6	1	1.465535	23.216969	15.803515	15.333988	12.769588	11.084765	7.958338	23.216969	15.803515	15.333988	12.769588	11.084765	7.758353	0.703545	0.427122	0.273821	0.16164	0.102637	0.061089	4.046787	345.6908	24.458721	9.667887	7.376788	7.16558	0.598541	0.357657	0.201966	0.117686	91.5	0	1	4	0	0	0	33	37	27	28	5	4	0.8	1.25	52	-24	0.818182	-1.777778	0.148148	433.20358	0	433.20358	12.853045	71.11351	98.49704	32.765686	77.971199	18.943968	4.988153	0	17.775217	98.295769	0	32.001633	36.658752	54.055416	0	42.899986	41.568829	37.368267	131.50343	55.710926	0	0	0	1.436357	940	7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]isoindol-1-amine	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-difluoro-4-(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups at positions 1,3,4 and 5, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co Ltd, Japan. It is a phenylpyrazole insecticide, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide." }
S(=O)(=O)(N(c1cc(cc(c1)/C(=N/OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C	BACE_941	null	6.616185	723.84888	5.1799	6	3	17	51	1	3	4	142.52	128.75301	191.81239	89.186996	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	5	4	0	0	15	3	0	2	9	0	0	0	0	1	0	1	0	0	0	1	0	1	0	1	3	2	0	0	0	2	0	0	0	1	0	0	0	20.816099	9.3028	0	0	51.005001	3.7591	0	3.0494	14.7235	0	0	0	0	4.8969	0	5.8612	0	0	0	6.7829	0	2.9225	0	17.9671	53.609402	16.768999	0	0	0	35.8564	0	0	0	-3.1106	0	0	0	4.1632	2.3257	0	0	3.4003	1.253	0	1.5247	1.6359	0	0	0	0	4.8969	0	5.8612	0	0	0	6.7829	0	2.9225	0	17.9671	17.869801	8.3845	0	0	0	17.9282	0	0	0	-3.1106	0	0	0	258	737.02368	294	624.76923	78	34.501011	1.80531	1.966962	0.170249	10,690	8.384314	43.224644	30	3.298041	0.187188	2,009,029.8	248.98447	306.83517	111.66666	44,290	74,085	73.348709	17	45,194	125,665.54	419.2157	282	6,998	339	85.458344	7.064145	5.727242	1,654	795	15.588235	2.099193	29.644001	17.166624	13.377234	8.242312	5.765336	3.268532	0.581255	0.3179	0.178363	0.091581	0.049701	0.027238	9,578.667	475.55368	5.915372	1,296	0.953701	13	5.111111	4.4375	2.88	2.298611	2.052245	0.980903	1.016629	0.79875	0.686256	0.240741	0.068148	0.056891	0.034699	0.026421	0.022067	0.010325	0.011296	0.008497	0.007149	0.479085	62,306	125.03565	248.98447	162.14516	0	0	29.277779	39	164	23	74	0	0	0	141	39	134	0	0	0	0	24	0	0	4	0	0	0	8,569.8242	8,718.9414	8,567.957	11,733.575	12,431.663	1.855152	1.824746	1.855366	1.376318	1.30278	20	10	1	1.493888	37.380817	25.120941	24.136295	17.400278	14.876945	9.633669	37.130817	24.226604	22.786615	16.664576	14.018464	9.033223	0.728055	0.448641	0.303822	0.185162	0.120849	0.075277	5.44865	548.10468	44.101654	21.621342	19.196224	18.696802	0.581513	0.317343	0.168418	0.091769	128.30556	0	0	4	0	0	0	51	54	24	24	4	4	1	1	44	-20	0.470588	-1.666667	0.166667	887.6394	1.780932	885.85846	84.544769	145.56862	119.10977	9.751966	20.993759	25.794264	0	0	35.550434	446.32584	28.171394	29.721617	42.329433	33.795429	10.986153	63.511436	92.644241	213.9278	296.76337	35.014828	0.230159	15.87979	0	24.663788	941	None	{ "generated_text": "The molecule is a sulfonamide incorporating a tetrahydrofuran ring and a member of piperidines. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. It has a role as an EC 3.4.13.19 (membrane dipeptidase) inhibitor, an antibacterial agent and an apoptosis inducer. It is a sulfonamide, a member of piperidines, a tertiary alcohol and a sulfonamide antibiotic." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)c1ccccc1)C	BACE_942	null	6.614394	536.70538	4.022	3	3	11	38	0	3	4	111.7	87.250999	148.5975	69.792999	1	1	0	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	1	7	0	0	14	3	0	1	4	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	3	0	0	0	0	0	0	0	0	1	0	0	0	3.3512	23.231199	0	0	50.621201	5.4817	0	1.1945	8.3803	0	0	0	0	5.5765	0	6.0536	0	0	0	0	0	2.879	0	17.970699	50.997101	0	0	0	0	0	0	0	0	-2.9197	0	0	0	3.3512	3.3187	0	0	3.6158	1.8272	0	1.1945	2.0951	0	0	0	0	5.5765	0	6.0536	0	0	0	0	0	2.879	0	17.970699	16.999001	0	0	0	0	0	0	0	0	-2.9197	0	0	0	194	445.02368	222	383.76923	57	27.21619	1.924051	2.046673	0.191684	4,948	7.038407	34.403984	24	3.048354	0.213703	1,119.4584	163.70584	210.63457	80.166664	21,136	31,228.539	43.894737	11	22,077	47,678.617	260.42105	182	2,980	188	47.867584	6.425369	5.414535	1,076	505	13.289474	1.868421	22.168331	14.003093	10.790056	7.502441	5.504362	2.870918	0.583377	0.341539	0.19268	0.108731	0.06255	0.033383	4,350.6665	287.14627	5.656137	1,296	1.024617	7.5	3.777778	2.8125	2.075556	1.472222	1.115918	0.536458	0.480978	0.3825	0.289052	0.182927	0.06746	0.049342	0.035179	0.023003	0.017999	0.009412	0.00925	0.007217	0.005559	0.401788	25,044	89.710899	163.70584	122.29021	0	0	20.027779	18	67	17	0	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	0	0	4,036.3347	4,141.3853	4,036.957	5,257.6172	5,454.9897	1.673592	1.63443	1.673328	1.287988	1.238493	17	9	0.888889	1.370249	27.209608	19.20302	18.097818	13.556436	11.560255	7.225795	26.959608	18.308681	16.748138	12.820734	10.694127	6.616646	0.709463	0.446553	0.299074	0.185808	0.121524	0.076938	4.711582	363.90985	31.435986	15.650208	14.304688	12.946834	0.576378	0.322512	0.17535	0.097235	86.805557	0	0	4	0	0	0	38	41	24	24	4	4	1	1	44	-20	0.631579	-1.666667	0.166667	675.08002	1.780932	673.29913	52.464211	136.98862	102.3132	0	4.126243	9.368727	0	0	0	369.81903	18.41943	17.938335	6.779002	33.795429	-0.87756	81.669342	67.508011	187.65036	203.94582	17.478146	0.230159	15.87979	0	24.663788	942	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of azumolene. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an azumolene." }
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)(=O)=O	BACE_943	null	6.60206	498.61441	2.9259	3	3	9	35	1	3	5	122.62	80.584999	126.5007	60.59	1	1	0	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	0	0	1	6	0	0	8	3	0	1	4	2	0	0	0	1	0	1	0	0	0	0	0	0	1	1	3	1	0	0	0	0	0	0	0	1	0	0	0	4.5466	14.7452	0	0	29.731199	5.3011	0	1.0965	8.4735	4.1467	0	0	0	5.2332	0	5.8811	0	0	0	0	0	0	3.6138	17.286699	48.763699	7.5026	0	0	0	0	0	0	0	-3.136	0	0	0	4.5466	2.4575	0	0	3.7164	1.767	0	1.0965	2.1184	2.0733	0	0	0	5.2332	0	5.8811	0	0	0	0	0	0	3.6138	17.286699	16.254601	7.5026	0	0	0	0	0	0	0	-3.136	0	0	0	192	459.02368	228	397.07693	59	25.94768	1.953488	2.098793	0.196314	3,725	6.260504	31.794781	29	2.685689	0.205603	829.41486	151.06348	186.96245	75.166664	16,438	24,800.615	34.82449	13	17,606	39,703.461	212.85715	149	2,235	142	50.083599	6.448639	5.475785	831	378	10.8	1.554286	20.112478	12.845362	10.181512	7.402206	5.207551	3.667375	0.574642	0.329368	0.178623	0.10003	0.054245	0.029339	3,052.3018	286.89539	4.619865	3,420	0.988105	8.5	4.055556	2.951389	2.575556	1.555556	1.140544	0.611111	0.514503	0.400648	0.288442	0.217949	0.075103	0.050024	0.044406	0.02682	0.020367	0.011752	0.0105	0.008347	0.006556	0.465267	16,828	85.308029	151.06348	113.84312	0	0	18.527779	20	90	19	0	0	0	0	58	18	0	0	0	0	0	0	0	0	0	0	0	0	2,960.6145	3,041.3899	2,961.0825	3,945.7122	4,060.9661	1.590989	1.551126	1.590735	1.203735	1.166252	13	7	0.857143	1.264773	24.828775	17.679186	17.323874	13.777596	11.260024	9.362466	24.578775	16.825632	16.014706	12.384737	10.456332	8.176284	0.702251	0.431426	0.28096	0.174433	0.10892	0.068708	4.466059	347.85019	27.081478	13.03514	10.293235	10.086024	0.592279	0.340666	0.183333	0.112752	81.638885	1	1	2	1	0	0	35	39	22	27	5	0	0	0	54	-27	0.628571	-2.454546	0	577.12543	6.230293	570.89514	49.741821	77.329224	113.07536	23.826216	9.30547	5.065188	4.298225	0	0	294.48395	18.118513	17.938335	15.23396	33.795429	0	53.205711	30.781153	162.69017	178.66002	25.527817	0	16.510536	0	24.663788	943	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of (S)-sulfocyanine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-sulfocyanine. It is an enantiomer of a (R)-sulfocyanine(1+)." }
O1c2cc(ccc2OC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_944	null	6.60206	386.40329	2.5015	5	0	3	29	0	1	5	90.040001	66.085999	105.6813	50.916	1	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	0	0	0	0	0	0	1	1	0	0	11	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	3.6466	1.2426	0	0	35.919102	0	0	1.9988	10.6616	0	-0.4597	0	9.2717	0	0	0	0	0	0	6.3388	5.6821	2.7631	0	0	16.308599	14.3711	0	0	0	0	0	0	0	0	0	0	0	3.6466	1.2426	0	0	3.2654	0	0	0.9994	1.7769	0	-0.4597	0	9.2717	0	0	0	0	0	0	6.3388	5.6821	2.7631	0	0	16.308599	7.1856	0	0	0	0	0	0	0	0	0	0	0	164	440	203	468	53	22.364161	2.035088	2.162312	0.211458	2,025	4.987685	26.674046	27	2.641406	0.197083	80.40522	121.30617	142.6375	63	9,147	15,474	23.457788	11	9,853	27,724	139.65517	91	1,411	113	30.552549	6.433495	2.543619	603	270	9.310345	1.307967	15.701695	9.139854	6.935128	5.305609	3.545172	2.23273	0.541438	0.276965	0.141533	0.073689	0.038958	0.019585	1,508.5747	169.31018	3.129271	5,220	0.830896	6	4.666667	3.055556	1.699444	1.365	1.008209	0.639845	0.305902	0.153434	0.064589	0.181818	0.095238	0.057652	0.033322	0.02625	0.020164	0.014542	0.00927	0.007306	0.005382	0.445563	7,415	72.403778	121.30617	88.738579	0	0	15	30	77	0	0	0	0	0	15	0	0	0	0	0	0	0	0	0	0	0	0	0	1,571.4048	1,572.2681	1,571.5944	1,870.6646	1,942.264	1.785777	1.784883	1.785586	1.535017	1.486222	12	6	1	1.396332	20.009861	14.092191	12.924311	12.050638	9.518525	7.161626	20.009861	14.092191	12.924311	12.050638	9.518525	6.575559	0.689995	0.427036	0.263761	0.16737	0.104599	0.063227	3.890578	285.74197	20.877869	8.501458	6.738341	6.120425	0.59366	0.372562	0.208118	0.117584	66.083336	0	2	3	0	0	0	29	33	26	28	5	3	0.6	1.666667	53	-25	0.896552	-1.923077	0.115385	414.32794	0	414.32794	34.843227	71.11351	76.956314	41.347721	18.911983	10.130377	0	0	0	161.02483	19.503931	40.23315	9.706819	0.447259	0	42.899986	41.568829	68.990173	140.2986	30.202101	12.496927	7.98017	0	0	944	2-amino-5-(1,3-benzodioxol-5-yl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolopyridines that is 1,2-dihydropyrazolo[1,2-a]pyridine-3,5-dione carrying two additional phenyl substituents at positions 4 and 5. It is a pyrazolopyridine and a tertiary amino compound." }
FC(F)(F)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_945	null	6.60206	410.39182	3.6757	3	0	4	30	0	1	4	71.580002	83.168999	105.8881	50.143002	1	0	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	0	0	0	0	0	0	1	0	0	0	12	0	0	2	5	0	2	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	3	0	0	0	0	0	0	0	3.5405	0	0	0	34.884701	0	0	1.747	6.5014	0	-4.6397	0	9.1344	0	0	0	0	0	0	6.1639	5.4671	2.6396	0	0	16.0793	0	0	0	0	45.111599	0	0	0	0	0	0	0	3.5405	0	0	0	2.9071	0	0	0.8735	1.3003	0	-2.3198	0	9.1344	0	0	0	0	0	0	6.1639	5.4671	2.6396	0	0	16.0793	0	0	0	0	15.0372	0	0	0	0	0	0	0	166	520	202	489	55	21.265547	1.85567	2.031657	0.216851	2,294	5.273563	27.507725	26	2.656031	0.202664	1,307.3419	125.34019	150.34798	67.5	9,874	18,983	24.324444	12	10,154	36,917	152.93333	106	1,408	100	52.149067	6.234138	5.699647	616	288	9.6	1.386667	15.889336	9.054536	6.939839	5.141721	3.476116	2.08773	0.529645	0.27438	0.138797	0.074518	0.039501	0.020074	1,795.0333	148.60249	3.773749	1,080	0.82314	8	5.111111	3.423611	1.948889	1.576945	0.899728	0.583369	0.39155	0.366875	0.282936	0.242424	0.102222	0.062247	0.036091	0.028672	0.019143	0.015352	0.012236	0.012651	0.011317	0.531038	8,919	73.733696	125.34019	90.00515	0	0	17.25	24	15	0	126	0	0	0	0	0	30	0	0	0	0	0	0	0	6	0	0	0	1,797.9226	1,800.2925	1,795.0288	2,109.2649	2,214.0549	1.950002	1.948063	1.952154	1.716755	1.653476	12	6	1	1.535473	21.518297	14.231036	13.88975	11.655809	9.276033	6.58519	21.518297	14.231036	13.88975	11.655809	9.276033	6.385206	0.717277	0.431244	0.277795	0.168925	0.105409	0.064497	3.832178	288.95706	22.997616	8.988819	6.90886	6.890713	0.60272	0.362025	0.193849	0.112095	83.166664	0	1	3	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	431.03375	18.596352	412.43741	25.618038	62.533512	76.956314	40.440144	75.613655	0	0	0	0	149.8721	0	40.23315	9.706819	54.502674	0	51.479984	43.525154	67.033852	131.79213	20.071724	3.271739	7.98017	0	1.436357	945	2-amino-3-methyl-5-pyridin-4-yl-5-[3-[3-(trifluoromethyl)phenyl]phenyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, difluoromethyl, and amino groups, respectively. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a difluorobenzene, an aromatic ketone, a tertiary amino compound, a secondary amino compound and an olefinic compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCCC2=O)ccc1	BACE_946	null	6.60206	514.62708	2.9155	3	3	9	37	0	2	4	86.25	90.584999	136.8101	61.335999	1	1	0	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	1	11	0	0	7	2	0	2	5	0	1	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	0	3.81	33.3508	0	0	25.566	2.3563	0	3.0684	8.9357	0	1.8362	0	0	5.6227	0	5.7797	0	0	0	0	0	4.0322	0	18.006001	33.563099	0	0	0	0	34.809601	0	0	0	0	0	0	0	3.81	3.0319	0	0	3.6523	1.1781	0	1.5342	1.7871	0	1.8362	0	0	5.6227	0	5.7797	0	0	0	0	0	4.0322	0	18.006001	16.781601	0	0	0	0	17.4048	0	0	0	0	0	0	0	192	499	223	454	59	26.235361	1.889362	2.032088	0.195234	4,504	6.762763	33.474178	25	3.040836	0.211333	3,246.0239	159.89415	202.63216	81.5	19,171	31,511	39.931335	12	19,884	52,930	243.45946	170	2,718	159	55.423531	5.741853	2.35569	992	467	12.621622	1.902118	21.51853	13.410913	10.565623	7.7831	5.893404	3.350806	0.581582	0.335273	0.188672	0.109621	0.064059	0.03603	3,917	265.24567	5.81465	1,296	1.005819	9	4.222222	2.9375	1.777778	1.604167	1.097959	0.725694	0.496599	0.378125	0.322212	0.225	0.075397	0.049788	0.030132	0.026736	0.017999	0.012095	0.008712	0.007878	0.00716	0.453737	22,062	88.393196	159.89415	111.35853	0	0	20.75	18	53	0	54	0	0	0	28	0	60	0	0	0	0	0	0	0	4	0	0	0	3,881.8096	3,886.7754	3,879.8918	4,865.4517	5,147.376	1.613961	1.612072	1.614451	1.303135	1.236327	16	8	1	1.399254	26.415638	17.753658	16.397003	12.80214	10.987591	7.01088	26.415638	17.753658	16.397003	12.80214	10.987591	7.01088	0.713936	0.443841	0.292804	0.180312	0.11943	0.075386	4.542192	358.24207	29.855125	13.981156	11.881129	11.281329	0.581038	0.329432	0.182437	0.099546	90.583336	0	0	4	0	0	0	37	40	24	24	4	4	1	1	44	-20	0.648649	-1.666667	0.166667	666.9715	1.780932	665.19055	73.010727	71.162086	94.724991	0	5.29251	16.044712	0	0	35.550434	371.18604	18.41943	42.655674	35.997692	0	0	21.609356	58.928017	309.03934	108.20742	23.302103	7.98017	16.168497	0	24.663788	946	None	{ "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." }
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#N)c1cc(ncc1)C(F)(F)F	BACE_947	null	6.59688	473.42441	4.5391	4	0	4	35	0	1	5	87.949997	98.669998	121.4323	58.467999	0	0	0	0	1	0	1	1	1	0	1	0	1	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	13	0	1	1	9	0	2	0	1	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	35.7094	0	2.7295	0.762	8.7518	0	-5.136	0	9.0468	0	0	0	0	10.4485	0	6.0653	9.9414	0	0	0	0	0	0	0	0	62.759102	0	0	0	0	0	0	0	0	0	0	0	2.7469	0	2.7295	0.762	0.9724	0	-2.568	0	9.0468	0	0	0	0	10.4485	0	6.0653	4.9707	0	0	0	0	0	0	0	0	15.6898	0	0	0	0	0	0	0	196	630	240	594	66	25.542213	1.909091	2.074619	0.197866	3,330	5.596639	31.035799	31	2.717215	0.182243	1,912.8257	159.67987	182.94583	78.5	14,447	28,318	32.881634	14	15,094	57,273	190.28572	122	2,390	166	63.955006	6.820119	5.94337	784	362	10.342857	1.438367	17.883615	10.383071	7.952266	5.896868	4.271103	2.660887	0.51096	0.266233	0.134784	0.071047	0.037797	0.019143	2,554.8506	240.1384	3.388591	6,264	0.798698	9	5.333334	3.951389	2.296111	1.8825	1.330703	1.040887	0.626622	0.411258	0.230693	0.230769	0.090395	0.05987	0.033277	0.027283	0.019286	0.016014	0.011393	0.009564	0.007955	0.49785	13,423	90.233467	159.67987	105.50549	0	0	19.75	76	0	0	161	0	0	0	0	0	0	0	0	0	0	0	0	0	33	0	0	0	2,582.3809	2,585.7373	2,577.7942	2,971.2859	3,110.1306	1.853113	1.851273	1.855455	1.656535	1.599321	13	7	0.857143	1.447579	24.794317	16.735367	16.136858	13.520477	11.610707	8.511827	24.794317	16.735367	16.136858	13.520477	11.610707	8.311842	0.708409	0.429112	0.273506	0.162897	0.10275	0.062029	4.171522	372.44208	26.374943	10.496449	7.87711	7.909806	0.597672	0.359985	0.200609	0.116966	98.666664	0	1	4	0	0	0	35	39	27	28	5	4	0.8	1.25	52	-24	0.771429	-1.777778	0.148148	456.27515	0	456.27515	12.853045	79.693512	95.740456	32.765686	97.720993	5.680174	4.988153	0	17.775217	109.05792	0	41.443398	17.775217	72.33786	0	42.899986	50.148827	37.368267	143.73294	49.132313	0	0	0	1.436357	947	5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)pyridin-4-yl]isoindol-1-yl]phenyl]pyridine-3-carbonitrile	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, cyano, trifluoromethyl, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of piperazines, a nitrile and an organofluorine compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(CO)(C)C	BACE_948	null	6.585027	489.61771	3.1873	3	4	10	35	0	2	3	86.169998	86.667999	131.77589	59.474998	1	1	0	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	8	0	0	7	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	2	1	0	0	0	0	2	0	0	0	0	0	0	0	13.8395	24.736601	0	0	26.4674	2.4328	0	1.3561	9.6326	0	3.4204	0	0	5.704	0	5.81	0	0	0	0	0	0	0	34.0312	16.5126	0	0	0	0	34.8391	0	0	0	0	0	0	0	4.6132	3.0921	0	0	3.7811	1.2164	0	1.3561	1.9265	0	1.7102	0	0	5.704	0	5.81	0	0	0	0	0	0	0	17.0156	16.5126	0	0	0	0	17.4195	0	0	0	0	0	0	0	180	453	208	402	56	23.34499	1.779661	1.948383	0.206968	3,846	6.463866	31.887686	23	2.905041	0.213041	13,936.188	147.32565	188.11209	77	15,899	26,191	35.25061	12	15,959	42,478	219.77142	155	2,267	141	52.022495	5.701499	2.352342	864	418	11.942857	1.665306	20.988962	12.509575	10.635613	7.341186	5.172155	3.079899	0.599685	0.338097	0.200672	0.112941	0.064652	0.037107	3,425.3333	165.3318	5.581308	216	1.01429	10.5	4.666667	2.8125	1.773333	1.819444	1.079184	0.784722	0.583018	0.37	0.318029	0.283784	0.08805	0.050223	0.032242	0.03249	0.018607	0.014268	0.01166	0.008605	0.007757	0.539929	17,991	82.216316	147.32565	103.68376	0	0	20	4	32	0	28	0	0	0	28	0	60	0	0	0	0	0	0	0	4	0	0	0	3,357.5596	3,361.1946	3,355.5999	4,064.5774	4,267.9321	1.899798	1.897916	1.90052	1.585122	1.514766	15	8	0.875	1.667468	25.639618	16.54248	15.750385	11.994658	9.514109	6.208331	25.639618	16.54248	15.750385	11.994658	9.514109	6.208331	0.732561	0.447094	0.297177	0.184533	0.118926	0.074799	4.270539	325.82721	29.438499	13.100196	11.028715	11.018575	0.588254	0.331453	0.168929	0.092277	86.666664	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	663.77032	23.105251	640.6651	76.323441	63.09219	76.994812	21.32432	7.938765	11.360349	0	0	35.550434	371.18604	35.057926	24.717337	35.550434	0	0	50.8008	44.095551	264.26599	136.95958	23.302103	7.98017	16.376654	0	24.663788	948	None	{ "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." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C	BACE_949	null	6.585027	355.3381	4.2982	3	1	5	26	1	1	3	67.919998	72.584999	87.226196	41.543999	1	0	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	0	1	0	8	1	1	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	3.4942	0	7	0	23.4547	-2.3121	3.5906	1.6487	5.5084	0	-0.6435	0	8.9925	0	0	0	0	0	0	6.0117	0	2.5792	0	0	15.7302	5.8163	0	0	0	29.1674	0	0	0	0	0	0	0	3.4942	0	7	0	2.9318	-2.3121	3.5906	0.8243	1.3771	0	-0.6435	0	8.9925	0	0	0	0	0	0	6.0117	0	2.5792	0	0	15.7302	5.8163	0	0	0	14.5837	0	0	0	0	0	0	0	138	448	167	413	46	17.799812	1.803468	1.982995	0.237024	1,572	4.836923	24.420916	20	2.66222	0.215385	786.32434	100.42558	124.01122	58.5	6,579	13,051	22.597633	10	6,497	25,119	120.92308	78	1,116	104	40.777203	6.029335	4.268489	499	240	9.230769	1.343195	13.817706	7.642112	5.672606	4.184322	2.79571	1.699009	0.53145	0.272933	0.138356	0.073409	0.038297	0.019529	1,225.7333	78.899681	2.898489	180	0.818798	7	4	3.111111	1.922222	1.264445	0.865351	0.50698	0.27388	0.210633	0.070299	0.25	0.097561	0.067633	0.041787	0.028099	0.024038	0.018777	0.013042	0.01239	0.006391	0.553327	5,686	60.874416	100.42558	78.691978	0	0	15.25	6	30	0	54	0	0	0	7	0	22	0	0	0	0	0	0	0	2	0	0	0	1,210.2202	1,211.9496	1,208.6925	1,611.0288	1,717.8926	2.298724	2.296111	2.300657	1.807816	1.714534	12	6	1	1.788006	18.896976	12.379083	11.426574	9.741342	7.801994	5.59632	18.896976	12.379083	11.426574	9.741342	7.801994	5.396336	0.726807	0.44211	0.278697	0.170901	0.106877	0.065809	3.516455	228.34177	20.612364	8.491295	6.199598	6.731756	0.58899	0.355656	0.195868	0.111926	72.583336	0	1	2	0	0	0	26	28	17	17	3	3	1	1	31	-14	0.653846	-1.647059	0.176471	392.44025	14.038015	378.40222	25.618038	62.533512	56.947674	9.751966	52.503624	5.065188	0	14.038015	0	165.98222	0	40.543346	9.706819	36.484203	14.038015	34.319988	39.612499	77.321091	91.162437	31.029167	3.271739	7.98017	0	6.970751	949	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-ethynylphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 3, and 5 are substituted by a 2-cyano-3-(trifluoromethyl)phenyl, methyl, and hydroxy groups, respectively (the R,R stereoisomer). It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a neuroprotective agent. It is a member of pyrazoles, a member of (trifluoromethyl)benzenes and a nitrile." }
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC)C3=O)(C)C)cc1	BACE_950	null	6.585027	383.87131	3.7608	3	0	2	27	0	1	4	67.919998	60.779999	105.4269	47.917999	1	1	0	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	1	0	0	3	2	0	0	7	0	0	2	5	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	13.316	4.422	0	0	23.910999	0	0	2.7295	9.7815	0	0.9915	0	9.6818	0	0	0	0	0	0	6.8319	0	3.2266	0	0	17.0275	8.9507	0	0	0	0	0	0	0	0	7.6173	0	0	4.4387	2.211	0	0	3.4159	0	0	1.3647	1.9563	0	0.4957	0	9.6818	0	0	0	0	0	0	6.8319	0	3.2266	0	0	17.0275	8.9507	0	0	0	0	0	0	0	0	7.6173	0	0	154	349.60495	189	390.11111	51	19.186106	1.840909	2.035205	0.2283	1,653	4.709402	24.93697	26	2.485102	0.200637	970.99591	109.84372	129.25293	57.833332	7,188	10,904.444	21.308641	12	7,371	16,593.889	122.44444	84	1,038	90	29.604542	6.33091	2.29984	505	235	8.703704	1.218107	15.621904	9.0243	7.639505	5.148031	3.962083	2.486792	0.578589	0.30081	0.162543	0.0792	0.043539	0.022404	1,168.0381	106.89298	2.687726	1,050	0.90243	8.5	4.444445	3.798611	2.57	1.545833	0.820499	0.611147	0.33738	0.249383	0.074176	0.283333	0.094563	0.074483	0.050392	0.03289	0.021592	0.019714	0.012976	0.013855	0.007418	0.603798	5,786	66.651009	109.84372	82.250328	0	0	13.666667	6	24	0	0	27	0	0	5	0	0	17	0	0	0	0	0	0	0	0	0	0	1,307.8074	1,319.9692	1,307.6171	1,604.5687	1,667.2046	2.01693	2.003514	2.017067	1.663612	1.604305	11	6	0.833333	1.599149	19.896976	13.043461	13.200274	10.754077	9.670861	7.018437	19.396976	12.754786	12.792026	10.491888	9.417424	6.604377	0.718407	0.42516	0.272171	0.161414	0.103488	0.062305	3.570118	256.86215	20.717508	7.612345	5.976114	5.841067	0.606526	0.362288	0.208635	0.121486	60.777779	0	1	3	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	437.54852	0	437.54852	55.128208	49.363106	45.990231	9.751966	16.265728	6.982158	0	0	0	254.06712	9.751966	30.791382	9.706819	0.447259	0	62.952793	58.844093	157.9207	75.524834	20.071724	3.556777	7.98017	0	0	950	2'-amino-6-(3-chlorophenyl)-3'-ethyl-2,2-dimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-chloroethyl)amino and methyl groups respectively. It is a beta-lactam, an azabicycloalkane, an ether and a member of monochlorobenzenes." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCOC1)c1cc(-n2nccc2)ccc1	BACE_952	null	6.568636	485.54611	1.134	4	3	9	35	0	3	4	92.989998	86.917999	127.4135	58.821999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	6	0	0	10	2	0	1	5	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	1	0	0	0	2	0	0	0	0	0	0	0	3.7206	15.9495	0	0	33.9053	2.1115	0	1.2449	7.9488	0	1.4123	0	0	5.236	0	5.6175	0	0	0	0	6.1269	0	3.2516	17.5242	16.1602	9.5184	0	0	0	34.243599	0	0	0	0	0	0	0	3.7206	2.6583	0	0	3.3905	1.0557	0	1.2449	1.5898	0	1.4123	0	0	5.236	0	5.6175	0	0	0	0	6.1269	0	3.2516	17.5242	16.1602	9.5184	0	0	0	17.121799	0	0	0	0	0	0	0	182	515	211	469	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	78	16,610	28,783	35.808979	11	17,317	51,429	221.31429	156	2,286	137	50.701241	5.689513	2.362964	896	419	11.971429	1.689796	19.66226	11.773816	9.109251	6.442365	4.586037	2.800868	0.561779	0.309837	0.171873	0.096155	0.055253	0.030444	3,387.3333	241.96097	5.597481	1,080	0.929512	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	106.80866	0	0	20	35	77	0	82	0	0	0	20	0	52	0	0	0	0	0	0	0	4	0	0	0	3,261.8452	3,266.3186	3,260.0425	4,226.5361	4,500.3013	1.630691	1.628664	1.63124	1.277769	1.205522	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	86.916664	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	596.84729	23.105251	573.742	49.201187	62.582092	113.02061	43.16811	5.29251	15.658573	0	0	35.550434	272.37375	28.423664	24.717337	36.70599	11.530024	0	17.159994	54.159927	164.55679	188.62189	30.139378	7.98017	8.188327	0	24.663788	952	None	{ "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." }
O(C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3	BACE_953	null	6.568636	383.48401	3.224	4	0	4	28	0	1	5	77.150002	58.834	105.4334	44.958	1	1	0	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	0	0	0	0	0	0	0	0	3	6	0	0	3	3	0	2	3	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	11.7109	20.4303	0	0	11.5925	8.0005	0	3.2825	6.5842	0	2.0833	0	10.1246	0	0	0	0	0	0	7.5949	0	3.3828	0	0	18.2484	16.4517	0	0	0	0	0	0	0	0	0	0	0	3.9036	3.4051	0	0	3.8642	2.6668	0	1.6413	2.1947	0	1.0417	0	10.1246	0	0	0	0	0	0	7.5949	0	3.3828	0	0	18.2484	8.2259	0	0	0	0	0	0	0	0	0	0	0	166	360	212	380	58	20.977865	1.931034	2.115327	0.218333	1,685	4.457672	25.29077	30	2.378212	0.180467	398.72296	120.3746	133.57082	60.5	7,546	11,146	19.285715	13	7,923	16,998	120.35714	77	1,214	104	29.849821	6.767127	2.20695	501	225	8.035714	1.043367	16.903265	10.282114	9.31223	7.847102	6.996062	4.453688	0.603688	0.321316	0.182593	0.100604	0.061912	0.032273	1,230.4667	142.71431	2.407338	3,840	0.963948	8.5	4.888889	4.041667	2.145	1.580556	1.240952	0.684063	0.290005	0.12375	0.037037	0.265625	0.095861	0.069684	0.037632	0.027729	0.024819	0.018488	0.013182	0.01125	0.012346	0.564269	5,496	72.779152	120.3746	84.618446	0	0	14.25	6	48	0	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	1,440.4346	1,441.2167	1,440.6368	1,764.3287	1,838.2257	1.788981	1.788102	1.788768	1.511705	1.460845	10	5	1	1.543274	19.681435	13.419801	12.914084	12.10124	10.777987	7.664099	19.681435	13.419801	12.914084	12.10124	10.777987	7.464114	0.702908	0.419369	0.253217	0.155144	0.09538	0.056121	3.613141	289.12155	19.933594	7.017301	5.023781	4.995715	0.605527	0.390676	0.226032	0.129109	58.833332	0	1	4	0	0	0	28	32	21	25	5	1	0.2	5	49	-24	0.75	-2.285714	0.047619	478.75656	0	478.75656	73.480484	12.655202	45.990231	19.503931	12.353073	10.130377	0	0	0	304.64328	19.503931	30.791382	9.706819	0.447259	0	8.579997	42.281422	227.6756	98.03112	30.202101	3.556777	7.98017	0	0	953	5-(1-adamantyl)-2-amino-5-(3,4-dimethoxyphenyl)-3-methylimidazol-4-one	{ "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-methoxyphenyl group and a 2-(dimethylamino)ethyl group at positions 1, 4 and 5 respectively. It is a member of pyrazolidines, a tertiary amino compound, a member of piperidines and an aromatic ether." }
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1ccccc1)C	BACE_954	null	6.568636	531.64429	-0.6865	5	4	7	37	0	3	3	150.03	93.084999	140.3813	62.130001	1	1	0	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	2	6	0	2	8	2	0	2	4	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	7.012	14.4846	0	8.3448	28.8769	2.1393	0	1.8716	7.7271	0	0	0	0	4.9276	0	11.0306	0	0	0	0	0	2.8877	0	17.315599	66.574402	9.4942	0	0	0	0	0	0	0	-2.8646	0	0	0	3.506	2.4141	0	4.1724	3.6096	1.0696	0	0.9358	1.9318	0	0	0	0	4.9276	0	5.5153	0	0	0	0	0	2.8877	0	17.315599	16.6436	9.4942	0	0	0	0	0	0	0	-2.8646	0	0	0	184	501.02368	208	396.76923	57	25.136749	1.827161	1.972638	0.199455	4,500	6.756757	33.532063	21	3.049557	0.210756	16,118.506	158.13445	202.56163	80.666664	18,742	30,538.309	39.452156	11	19,056	50,291	243.24324	176	2,488	196	60.387184	6.264478	5.3345	980	472	12.756757	2.005844	21.39097	12.769976	9.650979	6.431254	3.945206	2.360034	0.578134	0.327435	0.182094	0.102083	0.054044	0.0295	3,513.0542	160.6371	4.646442	516	0.982306	8	4.222222	2.125	1.844444	1.756944	1.262041	0.75	0.612497	0.441566	0.230693	0.205128	0.079665	0.037281	0.032359	0.027888	0.018559	0.010714	0.011343	0.009395	0.005493	0.432331	21,952	86.501297	158.13445	120.51879	0	0	21.277779	39	141	23	0	0	0	0	107	32	0	0	0	0	0	0	0	0	0	0	0	0	3,650.3394	3,752.2095	3,651.0322	4,995.5547	5,210.2129	2.032728	1.984405	2.032344	1.49976	1.43526	16	8	1	1.661916	27.088287	18.541224	17.613974	13.260204	9.481797	6.6942	26.838287	17.646885	16.203289	12.459341	9.060203	6.402679	0.725359	0.452484	0.305722	0.197767	0.124112	0.080033	4.489771	344.78891	32.020107	16.070967	13.14	13.907948	0.579118	0.320491	0.152747	0.084655	92.638885	0	0	2	0	1	0	37	39	24	25	3	2	0.666667	1.5	48	-23	0.648649	-1.916667	0.083333	664.17896	1.780932	662.39801	74.116486	103.26322	147.98311	0	7.361351	4.684363	0	0	0	326.77042	28.423664	42.655674	6.779002	33.175568	0	51.777279	38.781609	151.16139	229.2692	33.920502	0	23.571255	0	24.663788	954	None	{ "generated_text": "The molecule is a guanidinium ion resulting from the protonation of the guanidino group of guanidinomethyl sulfate. The major species at pH 7.3. It is a conjugate acid of a guanidinomethyl sulfate." }
S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2ccc(O)cc2)C)CN1C)c1cc(F)ccc1	BACE_955	null	6.568636	420.52081	0.662	2	1	3	29	0	4	4	73.669998	71.334999	108.421	50.412998	1	1	0	0	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	2	5	0	0	8	1	0	0	4	0	1	0	0	0	0	0	0	0	1	0	0	2	0	1	2	0	0	0	0	1	0	0	0	1	0	0	0	9.2203	14.4457	0	0	27.035999	2.3174	0	0	6.8797	0	1.1574	0	0	0	0	0	0	0	3	0	0	6.9538	0	13.4815	34.388699	0	0	0	0	17.4221	0	0	0	-2.9146	0	0	0	4.6101	2.8891	0	0	3.3795	2.3174	0	0	1.7199	0	1.1574	0	0	0	0	0	0	0	3	0	0	3.4769	0	13.4815	17.194401	0	0	0	0	17.4221	0	0	0	-2.9146	0	0	0	162	395.02368	196	311.38461	52	20.572401	1.851064	2.032757	0.220474	2,199	5.416256	27.103886	26	2.874333	0.219343	1,118.1194	117.96184	144.94205	62.666668	9,547	15,492.077	27.619501	12	9,911	26,010.77	151.65517	105	1,353	135	43.86412	6.199133	5.518089	679	314	10.827586	1.731272	16.974895	10.371378	9.028734	7.000574	5.326299	3.666128	0.585341	0.324106	0.18426	0.106069	0.060526	0.035251	1,610.6666	137.71838	3.554846	1,080	0.972317	9	4.666667	3.861111	2.548889	1.416945	1.039274	0.513039	0.35023	0.231883	0.123967	0.28125	0.095238	0.074252	0.052018	0.028917	0.02362	0.017691	0.014009	0.010082	0.005903	0.597077	9,030	70.331444	117.96184	94.257408	0	0	15.777778	11	47	7	18	0	0	0	26	13	26	0	0	0	0	5	0	0	0	0	0	0	1,760.375	1,827.0443	1,759.6968	2,431.519	2,527.1592	1.810357	1.740034	1.81078	1.316133	1.268215	14	7	1	1.464538	21.06119	14.498656	14.952787	12.568084	10.366955	7.82107	20.81119	13.709981	13.640203	11.210266	9.229371	6.514334	0.717627	0.428437	0.278371	0.169853	0.104879	0.065801	3.837568	272.4841	22.628569	8.761438	7.230432	6.836511	0.606633	0.355502	0.190372	0.113841	70.888885	0	1	3	0	0	0	29	32	22	23	4	3	0.75	1.333333	43	-20	0.758621	-1.818182	0.136364	491.43323	-3.499548	494.93277	46.74469	65.761696	70.701874	0	2.646255	15.429726	0	0	17.775217	272.37375	12.88668	0	17.775217	33.433266	-0.619862	25.739992	53.205711	166.49774	147.76468	11.856507	0	10.561397	0	12.331894	955	None	{ "generated_text": "The molecule is a sulfonium compound that is the cationic component of the histological dye 'ethyl violet'. It has a role as a fluorochrome and a histological dye." }
O1c2c(cc(cc2)C2CCCCC2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_957	null	6.555955	341.4473	3.4204	3	0	1	25	0	1	4	67.919998	52.667999	96.929497	41.424999	1	1	0	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	0	0	0	0	0	0	0	0	3	6	0	0	3	1	0	2	3	0	2	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	13.1933	19.242201	0	0	12.3943	2.3908	0	2.9004	7.7014	0	1.3339	0	9.6828	0	0	0	0	0	0	6.9868	0	3.1628	0	0	17.049801	9.2414	0	0	0	0	0	0	0	0	0	0	0	4.3978	3.207	0	0	4.1314	2.3908	0	1.4502	2.5671	0	0.667	0	9.6828	0	0	0	0	0	0	6.9868	0	3.1628	0	0	17.049801	9.2414	0	0	0	0	0	0	0	0	0	0	0	144	306	177	338	47	18.087494	1.875	2.061636	0.235131	1,326	4.42	23.305948	25	2.428493	0.203279	539.61841	98.678574	116.10381	53.5	5,858	8,424	18.016001	11	6,057	12,106	106.08	73	827	84	25.652622	6.10643	2.193856	441	203	8.12	1.1744	15.340316	9.293001	8.323508	5.90107	4.585161	2.767418	0.613613	0.331893	0.189171	0.096739	0.054585	0.026868	919.41907	90.503975	2.454909	1,050	0.995679	7.5	4.222222	3.361111	2.173889	1.490278	0.69805	0.446216	0.279935	0.129066	0.049383	0.267857	0.09596	0.071513	0.048309	0.034658	0.021153	0.018592	0.013997	0.010756	0.012346	0.582794	4,382	61.190189	98.678574	73.568344	0	0	12.75	6	24	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	1,117.5714	1,118.1958	1,117.7185	1,351.1007	1,405.8075	1.913811	1.912788	1.913565	1.597645	1.539779	10	5	1	1.602908	17.819626	11.822934	11.945272	10.006471	8.489629	6.283567	17.819626	11.822934	11.945272	10.006471	8.489629	6.083582	0.712785	0.422248	0.271483	0.16404	0.101067	0.062077	3.445447	231.81586	18.367348	6.557851	5.258488	4.818013	0.610238	0.362469	0.202928	0.121891	52.666668	0	1	3	0	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	444.81183	0	444.81183	71.23362	15.043115	45.990231	9.751966	14.999329	5.065188	0	0	0	282.72839	9.751966	30.791382	9.706819	0.447259	0	21.928083	47.624382	260.47708	32.476208	20.071724	3.556777	7.98017	0	0	957	2'-amino-6-cyclohexyl-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of pyrazolopyridines that is 1,2-dihydropyrazolo[1,2-a]pyridine which is substituted at positions 3 and 6 by tetrahydro-2H-pyran-4-yl and (m-trimethylpiperidin-1-yl)methyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, AMPK). It has a role as an EC 2.7.11.3 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyridine, a member of piperidines, a member of pyrazoles and a tertiary amino compound." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2sccn2)cc1	BACE_959	null	6.537602	458.96259	6.1415	3	1	6	32	0	0	5	94.199997	67.946999	127.207	63.966	0	1	0	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	1	0	0	1	0	0	0	1	0	0	15	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	1	0	0	1	0	0	0	2.001	0	0	49.905102	0	0	0	16.632601	0	0	0	9.0757	0	0	0	0	0	0	0	11.4275	0	3.6962	0	0	7.1931	0	0	0	0	0	2.0985	0	0	8.0118	0	0	0	2.001	0	0	3.327	0	0	0	1.8481	0	0	0	9.0757	0	0	0	0	0	0	0	5.7138	0	3.6962	0	0	7.1931	0	0	0	0	0	2.0985	0	0	8.0118	0	0	172	404.04938	203	449.77777	48	24.849066	2.086957	2.173923	0.200606	3,027	6.102823	29.795658	25	2.863108	0.221715	41.41256	131.25807	167.00325	67.333336	13,499	20,646.223	35.460938	10	14,580	33,617.445	189.1875	126	2,022	149	19.598162	2.421105	1.167419	798	361	11.28125	1.826172	16.980812	10.008497	7.148047	5.043794	3.32682	2.051067	0.53065	0.278014	0.142961	0.075281	0.040571	0.020511	2,335.0667	238.8891	3.82564	5,400	0.834041	5.5	3.111111	2.069444	1.511667	1.039444	0.746168	0.430556	0.395054	0.236883	0.143865	0.152778	0.062222	0.043113	0.031493	0.020381	0.015228	0.008787	0.009187	0.006768	0.005994	0.349958	13,607	76.163811	131.25807	104.24068	0	0	15.361111	42	28	34	0	32	0	0	0	2	0	10	0	0	0	0	12	0	0	0	0	0	2,172.2744	2,220.1045	2,172.2803	2,959.9685	3,114.1643	1.695198	1.665303	1.695124	1.266273	1.204426	14	7	1	1.225304	22.769192	16.412636	15.015586	12.924803	9.974145	7.970525	21.915638	15.669836	14.035006	11.949807	9.344038	6.343926	0.684864	0.435273	0.2807	0.178355	0.113952	0.070488	4.366908	302.89227	24.641516	11.793658	11.977295	9.081676	0.578274	0.337089	0.188159	0.105869	67.944443	0	2	3	0	0	0	32	36	28	28	5	5	1	1	51	-23	0.875	-1.642857	0.178571	460.92477	0	460.92477	6.176333	124.39301	60.479572	27.800276	9.817514	6.982158	13.584602	0	7.026261	204.66505	-0.300915	22.352739	18.883535	0	0	94.322121	62.016308	26.472103	203.87514	27.097986	0	6.205775	0	0	959	6-[[2-(2-chlorophenyl)-5-[4-(1,3-thiazol-2-yloxy)phenyl]pyrrol-1-yl]methyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of thioxanthenes that is 1,3-thioxanthene in which the hydrogens at positions 1, 2 and 5 have been replaced by oxo groups. It is a member of thioxanthenes and a cyclic ketal. It derives from a hydride of a 1,3-thioxanthene." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ncccc1)C	BACE_960	null	6.537602	613.67041	4.0807	4	3	13	43	0	3	4	124.59	117.502	156.327	74.625	1	1	0	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	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	3.1514	6.8094	0	0	55.440102	1.8843	0	0.899	9.4122	0	-3.897	0	0	4.5736	0	5.677	0	0	0	0	5.8815	2.5082	0	17.3473	49.8568	0	0	0	0	47.158798	0	0	0	-3.1292	0	0	0	3.1514	2.2698	0	0	3.2612	0.9421	0	0.899	1.5687	0	-3.897	0	0	4.5736	0	5.677	0	0	0	0	5.8815	2.5082	0	17.3473	16.6189	0	0	0	0	15.7196	0	0	0	-3.1292	0	0	0	222	667.02368	254	540.76923	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	54,356.848	55.995674	14	31,378	99,968.461	334.60464	229	4,541	227	79.662239	6.424027	5.698818	1,347	639	14.860465	2.288805	23.575712	14.113175	10.699588	7.042171	4.949299	2.736456	0.548272	0.306808	0.164609	0.090284	0.050503	0.027923	6,408.6665	375.41168	6.756691	1,296	0.920424	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	137.67123	0	0	25.027779	38	92	20	144	0	0	0	41	17	165	0	0	0	0	48	0	0	6	0	0	0	5,822.8604	5,946.5933	5,819.4067	7,706.6538	8,096.229	1.644649	1.613974	1.645219	1.25644	1.197373	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	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	154.14862	122.51713	10.921895	63.474167	4.684363	0	0	7.026261	294.16272	18.41943	17.938335	16.22077	87.850845	-0.87756	85.799973	58.290565	86.959724	249.23097	30.68074	0.230159	15.87979	0	26.100143	960	None	{ "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(CCOCC1)c1cc(ccc1)[C@H]1CCOC1	BACE_961	null	6.537602	489.57458	0.8935	4	3	9	35	3	3	4	84.400002	85.250999	127.8589	57.502998	1	1	0	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	1	9	0	0	7	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	2	0	0	0	2	0	0	0	0	0	0	0	3.7832	24.7027	0	0	25.8787	4.4597	0	1.31	9.3471	0	1.7388	0	0	5.5082	0	5.7248	0	0	0	0	0	0	0	17.8018	16.3421	18.100599	0	0	0	34.549198	0	0	0	0	0	0	0	3.7832	2.7447	0	0	3.697	1.4866	0	1.31	1.8694	0	1.7388	0	0	5.5082	0	5.7248	0	0	0	0	0	0	0	17.8018	16.3421	9.0503	0	0	0	17.274599	0	0	0	0	0	0	0	182	495	211	428	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	78	16,610	27,926	35.808979	11	17,317	48,354	221.31429	156	2,286	137	53.181194	5.699951	2.35062	896	419	11.971429	1.689796	20.142702	12.349667	9.7505	7.22882	4.950361	3.193896	0.575506	0.324991	0.183972	0.107893	0.059643	0.034716	3,387.3333	241.96097	5.597481	1,080	0.974974	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	106.77962	0	0	20	4	44	0	28	0	0	0	54	0	84	0	0	0	0	0	0	0	4	0	0	0	3,374.5596	3,378.2546	3,372.6289	4,129.7017	4,342.7129	1.582242	1.580665	1.582822	1.30722	1.247552	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92307	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	85.25	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	622.93768	1.780932	621.15674	69.797386	71.162086	88.814957	0	7.938765	11.360349	0	0	35.550434	338.31369	38.427902	24.717337	35.550434	0	0	25.739992	39.646187	178.34265	216.37878	23.302103	7.98017	8.188327	0	24.663788	961	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(C)C	BACE_962	null	6.537602	449.52899	3.7707	2	3	10	32	2	2	3	65.940002	82.667999	113.3692	53.242001	1	1	0	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	4	0	0	7	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	3	0	0	0	0	0	0	0	13.061	9.5234	0	0	24.837999	2.233	0	1.2592	8.7526	0	3.0402	0	0	5.3011	0	5.5949	0	0	0	0	0	0	0	17.2624	16.005699	0	0	0	0	53.1786	0	0	0	0	0	0	0	4.3537	2.3809	0	0	3.5483	1.1165	0	1.2592	1.7505	0	1.5201	0	0	5.3011	0	5.5949	0	0	0	0	0	0	0	17.2624	16.005699	0	0	0	0	17.7262	0	0	0	0	0	0	0	168	465	196	394	49	21.265547	1.761468	1.943613	0.216851	3,178	6.407258	29.89814	23	2.914717	0.233453	9,489.6074	126.98448	168.76695	71.5	13,202	22,973	31.625	12	13,261	39,644	198.625	143	1,780	128	52.811203	5.564947	2.365143	796	384	12	1.75	18.798391	10.960608	9.550469	6.282087	4.165388	2.714572	0.58745	0.322371	0.191009	0.104701	0.057853	0.033932	2,871.3333	151.19832	5.890612	108	0.967113	10.5	4.333334	2.854167	1.626111	1.555278	0.929206	0.662309	0.470175	0.296242	0.255588	0.308824	0.092199	0.058248	0.034598	0.033091	0.01977	0.016154	0.012056	0.009258	0.007745	0.584197	14,997	72.770706	126.98448	95.037315	0	0	18.75	4	14	0	46	0	0	0	5	0	53	0	0	0	0	0	0	0	34	0	0	0	2,742.3511	2,746.0972	2,739.4539	3,374.0352	3,565.8381	1.793677	1.791533	1.794949	1.477312	1.404873	15	8	0.875	1.557861	23.518297	15.04248	14.689726	10.94499	8.391418	5.739435	23.518297	15.04248	14.689726	10.466437	8.391418	5.635268	0.734947	0.442426	0.293795	0.183622	0.116547	0.072247	4.140542	282.90494	26.428665	12.504667	10.754912	10.327552	0.596528	0.334842	0.16575	0.09201	84.166664	1	0	2	0	0	0	32	34	15	15	3	3	1	1	27	-12	0.46875	-1.6	0.2	578.47626	6.230293	572.24597	63.297325	63.613689	68.80648	4.449362	7.938765	11.360349	0	0	35.550434	323.45984	18.41943	24.717337	53.568905	0	0	46.35144	35.196827	198.52135	137.56659	23.302103	7.98017	8.188327	0	24.663788	962	None	{ "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." }
O1CCCCNc2cc(ccc2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_963	null	6.534617	502.6676	4.8088	3	4	6	37	0	2	4	87.199997	77.667999	138.16341	68.427002	1	1	0	0	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	2	7	0	0	12	3	0	1	6	0	0	0	0	1	0	2	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	9.9204	20.197701	0	0	48.750801	5.068	0	1.3723	16.517401	0	0	0	0	5.2576	0	12.362	0	0	0	0	0	0	0	17.9181	17.8666	9.3554	0	0	0	0	0	0	0	0	0	0	0	4.9602	2.8854	0	0	4.0626	1.6893	0	1.3723	2.7529	0	0	0	0	5.2576	0	6.181	0	0	0	0	0	0	0	17.9181	17.8666	9.3554	0	0	0	0	0	0	0	0	0	0	0	186	415	211	420	56	26.928509	1.964602	2.070515	0.192705	4,626	6.945946	33.675579	22	3.105441	0.217428	404.43912	157.10532	203.66145	78.5	19,853	28,972	37.623081	10	20,828	43,816	250.05405	171	2,925	189	33.059166	6.221714	2.053706	1,047	490	13.243243	1.925493	21.951061	13.428262	10.190219	6.834645	4.635596	2.824269	0.593272	0.335707	0.192268	0.105148	0.058678	0.034442	3,523.6211	238.60742	5.282201	3,168	1.00712	7	3.111111	2	1.706667	1.222222	0.85551	0.524306	0.526077	0.25375	0.14876	0.175	0.0587	0.035714	0.03103	0.020716	0.014025	0.008066	0.008917	0.005399	0.004021	0.357567	23,282	86.598183	157.10532	111.27152	0	0	19.25	18	46	0	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	3,944.9524	3,948.3589	3,945.5916	4,937.6782	5,188.0181	1.573223	1.571838	1.572967	1.258729	1.198238	17	9	0.888889	1.346088	26.036959	17.974367	15.836615	12.647637	10.033181	6.911627	26.036959	17.974367	15.836615	12.647637	10.033181	6.911627	0.703702	0.449359	0.298804	0.194579	0.127002	0.084288	4.656552	347.56097	29.969999	15.699537	13.270409	12.716625	0.570656	0.322007	0.166816	0.093094	77.666664	0	0	3	0	0	1	37	40	28	30	4	2	0.5	2	58	-28	0.756757	-2	0.071429	683.96063	1.780932	682.17969	68.064659	119.59846	85.332642	9.751966	10.296313	9.749552	0	0	0	381.16705	28.171394	24.717337	6.779002	0	0	72.091431	68.143509	192.07361	217.75043	33.690342	0	15.87979	0	24.663788	963	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of 6-(7-[(1-aminocyclopropyl)methoxy]-6-methyl-1,3-dioxol-2-ylpiperidin-1-yl)-2-hydroxypiperidine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an E-3810 free base." }
O=C1N(C)C(=NC1(c1cc(nc(c1)C)C(C)C)c1cc(ccc1)-c1cncnc1)N	BACE_966	null	6.522879	400.47629	2.6493	5	0	4	30	0	1	4	97.360001	66.918999	115.4059	53.415001	1	0	0	0	1	1	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	0	0	0	0	0	0	4	0	0	0	9	1	0	2	6	0	1	0	1	0	0	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	17.2682	0	0	0	30.346001	1.8481	0	2.3628	12.9882	0	-0.2568	0	9.5871	0	0	0	0	0	0	6.7199	17.9716	2.9556	0	0	17.0105	0	0	0	0	0	0	0	0	0	0	0	0	4.3171	0	0	0	3.3718	1.8481	0	1.1814	2.1647	0	-0.2568	0	9.5871	0	0	0	0	0	0	6.7199	5.9905	2.9556	0	0	17.0105	0	0	0	0	0	0	0	0	0	0	0	0	164	408	200	445	55	21.383331	1.865285	2.039649	0.216253	2,205	5.068965	27.332642	25	2.64388	0.192672	2,114.3845	126.54073	149.08836	64	9,492	15,365	25	12	9,750	25,059	147	95	1,560	120	28.796213	6.565081	2.512083	600	281	9.366667	1.324444	17.495169	9.811243	7.829308	5.396837	3.654949	2.403611	0.583172	0.29731	0.159782	0.078215	0.040611	0.022051	1,725.3667	142.83511	3.189203	1,080	0.891931	7.5	4.666667	3.361111	2.082222	1.625556	1.274512	0.722293	0.330326	0.242816	0.107336	0.227273	0.095238	0.061111	0.037859	0.027552	0.023173	0.015048	0.009438	0.010557	0.007667	0.507248	8,127	74.136246	126.54073	89.222633	0	0	15.5	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,744.113	1,744.9962	1,744.2518	1,954.7781	2,011.6871	2.028828	2.027866	2.028678	1.828786	1.78253	12	6	1	1.610056	21.465891	14.324242	13.47657	11.683036	9.439065	6.896292	21.465891	14.324242	13.47657	11.683036	9.439065	6.696308	0.71553	0.434068	0.275032	0.169319	0.104879	0.064388	3.813933	291.71899	23.168043	9.469388	6.997686	7.312906	0.595934	0.362906	0.198765	0.118303	66.916664	0	1	3	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	486.92743	0	486.92743	54.558132	45.37352	106.60201	21.84379	18.911983	13.263793	9.976306	0	0	216.39789	0	40.23315	28.590353	0.447259	0	46.35144	41.317478	188.54089	86.097252	44.097675	3.271739	7.98017	0	0	966	2-amino-3-methyl-5-(2-methyl-6-propan-2-ylpyridin-4-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An antiparasitic agent found in Annona montana and Annona foteida. It has a role as a metabolite and an antiparasitic agent. It is a member of pyrazines and an alkaloid." }
S(=O)(=O)(N(C1CCCCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C	BACE_967	null	6.522879	613.83099	3.2105	4	4	13	43	0	4	4	140.8	98.917	166.8345	74.046997	1	1	0	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	12	0	0	9	5	0	2	3	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	8.6819	37.939999	0	0	34.9687	8.3879	0	3.353	7.252	0	0	0	0	5.1609	0	12.7317	0	0	0	0	0	3.8316	0	18.360399	72.956001	0	0	0	0	0	0	0	0	-2.604	0	0	0	4.341	3.1617	0	0	3.8854	1.6776	0	1.6765	2.4173	0	0	0	0	5.1609	0	6.3658	0	0	0	0	0	3.8316	0	18.360399	18.239	0	0	0	0	0	0	0	0	-2.604	0	0	0	218	491.02368	249	413.76923	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	43,671.691	56.37534	13	31,618	64,807.691	334.04651	228	4,560	266	61.331177	6.562828	5.315791	1,392	658	15.302325	2.36993	25.880062	16.552322	13.022204	9.249954	6.827412	3.594868	0.601862	0.359833	0.206702	0.120129	0.071119	0.037841	6,484.6665	379.86368	6.771066	1,296	1.079499	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	6,100.0386	6,222.2954	6,101.0884	8,008.0635	8,373.3809	1.580187	1.551645	1.579914	1.208114	1.153927	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	424.7579	36.338017	18.152552	16.248615	15.340179	0.579125	0.325155	0.171019	0.094738	98.472221	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	814.51514	1.780932	812.73419	92.100868	94.088631	138.26758	0	5.003803	4.684363	0	0	0	480.36987	18.41943	42.655674	6.779002	33.175568	0	78.176155	60.653744	348.53763	138.57259	38.701611	0.319971	15.87979	7.98017	24.663788	967	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of azumolene. It is a conjugate acid of an azumolene." }
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O	BACE_968	null	6.522879	483.439	2.7463	3	3	6	29	0	4	3	99.589996	69.334	116.8212	53.674	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	2	4	0	0	7	4	0	0	5	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	1	0	1	0	9.705401	9.0879	0	0	26.859699	6.3944	0	0	11.3295	0	0	0	0	4.9712	0	0	0	0	0	0	0	0	0	30.396299	34.453098	0	0	0	0	0	0	0	0	-2.283	0	4	0	4.8527	2.272	0	0	3.8371	1.5986	0	0	2.2659	0	0	0	0	4.9712	0	0	0	0	0	0	0	0	0	15.1981	17.226601	0	0	0	0	0	0	0	0	-2.283	0	4	0	152	328.09088	175	262.49857	45	19.591572	1.784615	1.965156	0.225926	2,422	5.965517	27.581793	21	2.927837	0.24148	2,796.0464	111.20231	147.84195	60.916668	10,182	14,971.433	28.109394	11	10,309	22,195.932	167.03448	118	1,422	114	42.021587	5.6137	4.953727	699	334	11.517241	1.947681	17.052626	10.591015	9.109229	6.289422	4.708634	2.933819	0.588022	0.341646	0.202427	0.116471	0.070278	0.041912	1,990.3334	115.29482	4.899945	216	1.024937	8.5	3.777778	2.5	2.151111	1.041667	0.794286	0.598958	0.505669	0.2625	0.107336	0.274194	0.083951	0.055556	0.055157	0.027412	0.020902	0.015358	0.014448	0.009375	0.005111	0.556352	10,823	65.702438	111.20231	101.37194	0	0	15.152778	0	20	3	0	0	8	0	38	14	0	0	26	0	0	0	0	7	0	0	0	0	1,986.1631	2,074.4771	1,985.7205	2,392.6487	2,419.7119	1.867273	1.784057	1.867553	1.553918	1.538627	15	8	0.875	1.542836	22.431435	15.073571	15.462976	11.790949	9.40385	6.84486	21.181435	13.642668	13.435164	10.171436	7.87382	5.609016	0.730394	0.440086	0.298559	0.18836	0.11752	0.080129	3.926722	247.93672	24.912706	10.9327	10.173179	9.391832	0.599343	0.332361	0.161738	0.094252	68.888885	0	0	3	0	0	0	29	31	18	18	3	3	1	1	33	-15	0.62069	-1.666667	0.166667	519.78333	1.780932	518.00238	37.188885	74.785728	91.222099	0	7.938765	5.448194	0	0	0	303.19965	34.805656	0	33.795429	0	0	54.931438	64.135391	133.11156	147.21666	10.746737	0	16.376654	0	24.663788	968	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of 4-2-[(2-hydroxycyclopentyl)methyl]piperidin-1-ylethylamine. The major species at pH 7.3. It is a conjugate acid of a 4-2-[(2-hydroxycyclopentyl)methyl]piperidin-1-ylethylamine." }
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C	BACE_969	null	6.508638	558.64148	1.5934	5	3	12	39	0	3	3	149.03	104.336	143.60831	67.528999	1	1	0	0	1	1	0	1	1	0	1	1	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	3	3	0	0	12	1	0	2	6	0	1	1	0	0	0	1	0	0	0	0	0	1	0	1	4	1	0	0	0	1	0	0	0	1	0	0	0	11.245	4.8024	0	0	40.277802	1.0595	0	1.6548	10.5291	0	0.1054	7.926	0	0	0	5.3108	0	0	0	0	0	2.9027	0	15.4033	66.803497	8.5812	0	0	0	16.406	0	0	0	-2.8903	0	0	0	3.7483	1.6008	0	0	3.3565	1.0595	0	0.8274	1.7548	0	0.1054	7.926	0	0	0	5.3108	0	0	0	0	0	2.9027	0	15.4033	16.700899	8.5812	0	0	0	16.406	0	0	0	-2.8903	0	0	0	200	575.02368	230	462.76923	62	25.542213	1.746269	1.925005	0.197866	5,430	7.327935	35.255951	25	3.247352	0.217772	299,846.47	168.36963	218.72673	85.666664	22,449	38,709	47.368835	14	22,691	67,178.305	278.46155	192	3,372	216	70.174553	6.124098	5.370383	1,159	560	14.358974	2.078896	22.354721	12.814332	10.279365	6.750712	4.036423	2.212198	0.573198	0.312545	0.174227	0.09508	0.049832	0.026336	4,812	209.02606	5.878752	216	0.937634	11.5	5.777778	2.875	2.506667	1.944444	1.079184	0.920139	0.768204	0.546875	0.470768	0.280488	0.097928	0.046371	0.043977	0.032407	0.017692	0.016431	0.013967	0.009269	0.008559	0.55853	28,755	91.495941	168.36963	124.7486	0	0	22.777779	22	108	16	32	0	0	0	104	32	76	0	0	0	0	12	0	0	0	0	0	0	4,301.1279	4,408.8403	4,300.6509	5,991.3726	6,258.6973	2.033951	1.987597	2.033971	1.465603	1.402341	19	10	0.9	1.616584	29.044317	19.212873	19.06304	14.65028	10.176228	6.69877	28.794317	18.318537	17.652355	13.849417	9.754633	6.402834	0.738316	0.446794	0.299192	0.195062	0.120428	0.076224	4.632969	369.37057	33.937439	15.251791	13.093004	13.271967	0.596368	0.338854	0.154336	0.083792	103.88889	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	670.4483	7.06141	663.3869	62.558659	114.29224	140.94443	9.751966	10.296313	10.364537	0	0	17.775217	304.46494	33.451874	35.876671	24.554218	33.175568	0	60.059982	61.144478	144.37579	199.32617	22.78347	0	10.343399	0	45.356674	969	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Clc1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CC1	BACE_971	null	6.508638	324.8074	3.709	3	0	3	23	0	1	4	63.630001	47.195999	88.200104	41.855	1	1	0	0	1	1	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	1	0	0	1	1	0	0	7	1	0	2	4	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	4.0361	3.1003	0	0	23.5557	2.147	0	3.8611	8.06	0	0.6299	0	9.3596	0	0	0	0	0	0	13.6428	5.5305	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3102	0	0	4.0361	3.1003	0	0	3.3651	2.147	0	1.9306	2.015	0	0.6299	0	9.3596	0	0	0	0	0	0	6.8214	5.5305	0	0	0	0	0	0	0	0	0	0	0	0	0	7.3102	0	0	130	277.60495	159	319.11111	39	17.394346	1.985612	2.130328	0.239771	1,131	4.470356	21.984991	22	2.442071	0.225071	54.671749	84.259521	105.12245	48.333332	5,081	7,539.1113	15.637051	9	5,334	11,474.333	98.347824	69	675	66	18.005939	2.017549	1.795456	408	185	8.043478	1.179584	12.829971	7.719722	6.167313	4.613922	3.211865	2.075537	0.557825	0.296912	0.158136	0.085443	0.047233	0.025006	865.86664	92.207031	3.17459	540	0.890737	6	3.277778	1.986111	1.402222	0.924167	0.408163	0.359446	0.181674	0.149383	0.024691	0.230769	0.091049	0.050926	0.038951	0.027181	0.015699	0.016338	0.010093	0.012449	0.006173	0.493455	3,808	53.22987	84.259521	71.218826	0	0	10.916667	30	0	0	0	29	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	872.66949	882.81183	872.43585	1,003.3405	1,032.2281	1.902126	1.886471	1.902446	1.673526	1.628819	10	5	1	1.473736	16.526733	11.37083	10.933968	9.341373	7.44264	5.595379	16.026733	11.082154	10.52572	8.504269	7.189204	5.083894	0.696814	0.426237	0.26989	0.16675	0.105724	0.066025	3.46835	197.91339	16.899254	7.778353	6.035914	5.715146	0.598033	0.362351	0.200341	0.118587	48.694443	1	1	2	0	0	0	23	26	20	20	4	4	1	1	36	-16	0.869565	-1.6	0.2	350.95422	4.449362	346.50488	25.916094	47.913269	58.089195	22.76877	25.972546	1.91697	0	0	0	168.3774	0	32.001633	9.706819	0	0	52.647068	38.035732	112.69891	82.26535	27.123116	-3.524382	0	0	0	971	2-[3-(5-chloropyridin-3-yl)phenyl]-2-cyclopropyl-5-methylimidazol-4-amine	{ "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 cyclopropylmethyl and a methyl group, respectively. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of pyrazines, an aromatic amine, a tertiary amino compound and a member of cyclopropanes. It derives from an amiloride." }
Brc1cscc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]	BACE_972	null	6.508638	440.76181	3.6789	1	0	5	25	0	1	3	92.760002	61.445999	101.2883	45.816002	1	1	0	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	0	2	2	0	0	5	1	0	2	5	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	0	8.8652	3.9915	0	0	15.8456	0.0805	0	0.9677	9.5258	0	1.0102	0	0	0	0	5.0859	0	0	0	7.0104	0	0	0	0	0	0	0	13.9575	18.9175	0	0	2.2935	0	0	7.6393	4	0	4.4326	1.9958	0	0	3.1691	0.0805	0	0.4839	1.9052	0	1.0102	0	0	0	0	5.0859	0	0	0	7.0104	0	0	0	0	0	0	0	13.9575	18.9175	0	0	2.2935	0	0	7.6393	4	0	134	306.11661	156	303.14816	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	9,086.0371	18.2528	10	6,244	13,039.552	116.32	81	883	75	28.777447	4.676545	2.819729	461	219	8.76	1.168	13.806203	7.816474	6.716135	4.068019	2.813719	1.806877	0.552248	0.289499	0.167903	0.083021	0.046127	0.024417	1,196.9143	80.010742	3.729949	175	0.868497	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	0	11	3	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	59.444443	0	1	2	0	0	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	404.86169	25.13673	379.72498	54.396797	27.267641	62.491962	14.757373	17.356876	2.299975	0	0	0	226.29108	43.075066	16.485821	0	15.935058	0	35.487076	89.401894	121.61063	65.778908	17.087252	0	0	0	0	972	None	{ "generated_text": "The molecule is the monocarboxylic acid anion that is the conjugate base of domperidone. It is a conjugate base of a domperidone." }
Fc1cc(cc(c1)-c1cncnc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1	BACE_974	null	6.49485	445.36969	4.4307	5	0	5	32	0	1	4	93.699997	95.335999	106.5582	49.436001	1	0	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	1	0	0	0	0	0	0	0	1	0	0	0	10	0	0	2	6	0	2	0	1	0	0	0	0	0	0	1	2	1	0	0	1	1	0	0	0	4	0	0	0	0	0	0	0	3.3623	0	0	0	24.9958	0	0	1.2046	5.5509	0	-5.6397	0	8.9757	0	0	0	0	0	0	5.8789	10.2859	2.411	0	0	15.9166	4.9676	0	0	0	58.819	0	0	0	0	0	0	0	3.3623	0	0	0	2.4996	0	0	0.6023	0.9251	0	-2.8199	0	8.9757	0	0	0	0	0	0	5.8789	5.143	2.411	0	0	15.9166	4.9676	0	0	0	14.7047	0	0	0	0	0	0	0	176	628	211	567	56	22.364161	1.828571	2.011499	0.211458	2,775	5.594758	29.188972	27	2.85403	0.202051	6,855.3892	136.50801	164.21475	74.5	11,833	24,579	32.332031	13	12,116	51,423	173.4375	113	1,934	134	63.805676	6.633304	6.124608	716	337	10.53125	1.722656	16.468061	9.162181	6.972496	4.955185	3.395272	2.052722	0.514627	0.261777	0.131557	0.070788	0.036508	0.018661	2,145.9333	167.03114	3.528089	1,080	0.78533	9.5	4.666667	3.611111	2.344445	1.701945	1.287438	0.797796	0.545485	0.411265	0.202224	0.271429	0.08805	0.064484	0.040421	0.028366	0.024291	0.017343	0.012988	0.011115	0.008792	0.558488	11,431	78.80674	136.50801	97.334816	0	0	19.75	56	68	0	189	0	0	0	7	0	48	0	0	0	0	0	0	0	39	0	0	0	2,122.0178	2,125.6868	2,118.0579	2,840.3855	3,043.6064	1.998085	1.995389	2.000703	1.568154	1.482055	14	7	1	1.541865	23.095648	15.098009	15.091377	11.77326	9.9058	7.008095	23.095648	15.098009	15.091377	11.77326	9.9058	6.808111	0.721739	0.431372	0.284743	0.168189	0.106514	0.064839	3.99406	313.33353	24.875582	9.789689	8.194912	7.610132	0.602215	0.340322	0.189328	0.109659	95.333336	0	1	3	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	444.77426	0	444.77426	25.618038	53.953518	97.160233	31.595757	18.911983	78.064568	0	0	17.775217	121.69493	0	40.543346	46.36557	0.447259	54.055416	17.159994	50.148827	68.990173	101.9246	49.777847	3.271739	7.98017	0	4.109308	974	2-amino-5-(3-fluoro-5-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, difluoromethyl, and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a tertiary amino compound." }
s1cc(cc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_975	null	6.49485	465.61938	3.587	2	3	9	32	0	2	3	94.18	77.084	122.3182	55.437	1	1	0	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	1	0	0	0	0	0	3	7	0	0	5	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	0	13.7257	22.524799	0	0	17.317699	4.7204	0	1.3423	9.4679	0	1.9547	0	0	5.6179	0	5.7477	0	0	0	0	0	0	0	17.7484	16.2899	0	0	0	0	34.4436	0	3.4537	0	0	0	0	0	4.5752	3.2178	0	0	3.4635	1.5735	0	1.3423	1.8936	0	1.9547	0	0	5.6179	0	5.7477	0	0	0	0	0	0	0	17.7484	16.2899	0	0	0	0	17.2218	0	3.4537	0	0	0	0	0	164	399.44446	189	352.66666	48	21.671013	1.802817	1.968396	0.214813	3,050	6.149194	29.69401	21	2.815928	0.22182	4,704.4854	128.59773	167.42648	70	12,711	19,891.334	30.210938	11	12,815	30,286.334	190.625	135	1,780	120	45.007313	5.634746	2.331296	747	359	11.21875	1.544922	19.165539	11.517654	9.405262	6.490628	4.611589	2.86975	0.598923	0.338755	0.195943	0.110011	0.064952	0.035429	2,717.0667	143.07497	5.297388	180	1.016264	9	3.777778	2.340278	1.900556	1.406667	0.857959	0.712691	0.489308	0.283125	0.290489	0.264706	0.078704	0.048756	0.038787	0.029929	0.017159	0.015164	0.011379	0.007652	0.0083	0.512235	13,630	73.517479	128.59773	99.35009	0	0	17.944445	4	14	12	28	0	0	0	5	17	30	0	0	0	0	24	0	0	4	0	0	0	2,658.4346	2,675.9604	2,656.5947	3,249.3091	3,410.6641	1.848138	1.836408	1.848987	1.524628	1.457478	14	7	1	1.621597	23.656307	15.635303	14.912735	11.482038	8.986505	6.828586	23.302753	15.181178	14.361871	10.720043	8.476374	5.718167	0.728211	0.446505	0.299206	0.181696	0.119386	0.075239	4.119984	285.14966	26.977905	12.37526	11.586584	10.433081	0.585628	0.323653	0.172294	0.097374	77.083336	0	1	2	0	0	0	32	34	17	17	3	3	1	1	31	-14	0.53125	-1.647059	0.176471	601.85327	1.780932	600.07233	71.958458	45.422096	79.568642	7.378686	5.29251	11.360349	1.444944	0	35.550434	343.87717	18.41943	24.717337	35.550434	0	15.935058	25.06081	39.757259	291.59546	86.683105	23.302103	7.98017	8.188327	0	24.663788	975	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of GGTI-2133 free base. The major species at pH 7.3. It is a conjugate acid of a GGTI-2133 free base." }
O(C)c1ccc(cc1)C1(N=C(n2nc(cc12)C)N)c1cc(ccc1)-c1cncnc1	BACE_976	null	6.49485	396.44449	3.0837	5	0	4	30	0	1	5	91.209999	64.085999	115.5807	55.049999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	12	0	0	1	7	0	1	0	1	0	0	0	0	0	0	1	3	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	7.5874	0	0	0	40.616402	0	0	1.3584	14.3962	0	0.088	0	9.4472	0	0	0	0	0	0	6.6472	17.1294	0	2.8367	0	0	7.651	0	0	0	0	0	0	0	0	0	0	0	3.7937	0	0	0	3.3847	0	0	1.3584	2.0566	0	0.088	0	9.4472	0	0	0	0	0	0	6.6472	5.7098	0	2.8367	0	0	7.651	0	0	0	0	0	0	0	0	0	0	0	168	424	207	475	54	23.057306	2.033898	2.156695	0.208255	2,224	5.112644	27.422222	27	2.651307	0.195145	95.236549	127.10095	149.27208	64	9,902	16,297	26.200001	11	10,530	28,091	148.26666	95	1,598	128	20.504333	2.320972	2.066208	647	293	9.766666	1.315556	16.64987	9.549312	7.199635	5.383526	3.788531	2.48231	0.554996	0.280862	0.143993	0.073747	0.039057	0.019393	1,651.4584	179.53883	2.969337	5,184	0.842586	6.5	4.222222	2.923611	1.838333	1.501111	0.970794	0.619827	0.376464	0.221265	0.098867	0.191176	0.084444	0.054141	0.033424	0.026335	0.019035	0.013774	0.009907	0.008195	0.007062	0.440432	8,318	75.052841	127.10095	91.410789	0	0	15	81	51	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,707.6887	1,708.5662	1,707.8619	1,985.7416	2,057.5603	1.824746	1.823852	1.824579	1.600003	1.551502	13	7	0.857143	1.411177	20.716969	14.613358	13.288301	11.919962	9.913401	7.806514	20.716969	14.613358	13.288301	11.919962	9.913401	7.30378	0.690566	0.429805	0.265766	0.163287	0.1022	0.061896	3.955803	299.39682	21.82526	9.0944	7.259259	6.616255	0.585617	0.361417	0.209661	0.126924	64.083336	0	2	3	0	0	0	30	34	26	27	5	4	0.8	1.25	50	-23	0.866667	-1.769231	0.153846	441.77756	0	441.77756	35.567368	71.11351	84.301399	31.595757	18.911983	18.328981	9.976306	0	0	171.98227	9.751966	12.853045	30.119997	11.530024	0	42.899986	51.589512	69.366081	166.29755	44.097675	3.271739	0	0	0	976	4-(4-methoxyphenyl)-2-methyl-4-(3-pyrimidin-5-ylphenyl)imidazo[1,5-b]pyrazol-6-amine	{ "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-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and methyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of pyrimidines, a N-alkylpiperidine and a tertiary alcohol." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(=O)N)c1cc(ccc1)C(C)(C)C	BACE_977	null	6.481486	517.6311	2.5908	3	4	9	37	0	3	3	112.27	94.334999	137.6853	61.625999	1	1	0	0	1	1	0	1	1	0	1	0	1	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	6	0	0	7	2	0	2	5	0	2	0	1	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	19.251101	16.561899	0	0	26.178101	2.2052	0	2.4314	9.395701	0	3.3289	0	9.8401	5.4721	0	5.7548	0	0	0	0	0	4.1191	0	18.0613	33.345798	0	0	0	0	34.897999	0	0	0	0	0	0	0	4.8128	2.7603	0	0	3.7397	1.1026	0	1.2157	1.8791	0	1.6644	0	9.8401	5.4721	0	5.7548	0	0	0	0	0	4.1191	0	18.0613	16.672899	0	0	0	0	17.448999	0	0	0	0	0	0	0	192	507	221	456	59	24.15592	1.734375	1.921032	0.203464	4,342	6.519519	33.173786	25	2.806917	0.201559	85,183.023	161.05835	201.27956	82	17,838	30,271	38.251278	14	17,817	50,446	234.7027	161	2,727	149	58.407196	5.750978	2.38513	873	424	11.459459	1.557341	22.060347	12.688656	11.146302	7.120274	5.125349	3.195773	0.596226	0.32535	0.195549	0.10471	0.059597	0.033998	3,851.6667	176.12041	5.285672	216	0.97605	12	4.888889	3.25	2.284444	2.138889	1.142857	1.069444	0.80902	0.414375	0.417202	0.307692	0.08577	0.055085	0.038074	0.033951	0.017582	0.017249	0.013484	0.007818	0.008877	0.576705	20,191	88.371986	161.05835	108.88081	0	0	21.5	30	66	0	76	0	0	0	24	0	56	0	0	0	0	0	0	0	4	0	0	0	3,770.3809	3,775.1548	3,768.4348	4,710.9561	4,980.9761	1.991513	1.989191	1.992156	1.611236	1.529488	14	7	1	1.74104	27.380104	17.28635	17.314066	12.214771	9.997569	6.917465	27.380104	17.28635	17.314066	12.214771	9.997569	6.917465	0.740003	0.44324	0.303756	0.179629	0.116251	0.07359	4.339386	356.36032	31.410538	13.493896	11.881129	11.45542	0.59719	0.322179	0.164279	0.095363	94.333336	0	0	3	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	692.61554	23.105251	669.51025	92.219597	46.453693	106.81654	22.029278	7.938765	11.360349	0	0	35.550434	370.24686	18.41943	55.50872	36.25539	0	0	56.657166	32.09779	262.86896	136.58368	43.373829	7.98017	8.188327	10.018279	24.663788	977	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of rolapitant. It is a conjugate acid of a rolapitant." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CCCCC1	BACE_979	null	6.481486	437.48169	5.9527	3	0	5	32	1	1	4	67.919998	79.917999	111.0746	51.779999	1	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	1	5	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	3.6574	15.8018	0	0	25.808701	-0.2559	10.369	1.9849	6.642	0	-0.4936	0	9.3682	0	0	0	0	0	0	6.3988	0	2.7733	0	0	16.555	6.0542	0	0	0	30.075001	0	0	0	0	0	0	0	3.6574	3.1604	0	0	3.2261	-0.1279	5.1845	0.9924	1.6605	0	-0.4936	0	9.3682	0	0	0	0	0	0	6.3988	0	2.7733	0	0	16.555	6.0542	0	0	0	15.0375	0	0	0	0	0	0	0	170	484	203	457	54	23.057306	1.910448	2.055545	0.208255	2,985	6.018145	29.683725	24	3.003428	0.219837	1,276.9973	132.3035	166.4735	70.5	12,799	22,057	36.917969	11	13,248	38,168	186.5625	123	2,034	156	43.133266	6.361835	4.261906	818	383	11.96875	1.84375	17.853239	10.708609	8.13254	6.043458	4.216004	2.272645	0.557914	0.30596	0.162651	0.088874	0.04846	0.022726	2,378.1001	185.10211	4.280516	1,080	0.917881	7.5	4.222222	3.048611	2.073333	1.326945	0.866984	0.618091	0.457058	0.38439	0.16815	0.214286	0.084444	0.056456	0.039119	0.024573	0.018446	0.015452	0.012028	0.009856	0.005095	0.474661	13,382	76.414726	132.3035	96.797806	0	0	17.75	6	30	0	54	0	0	0	7	0	22	0	0	0	0	0	0	0	2	0	0	0	2,360.113	2,362.2727	2,358.2231	2,864.2686	2,998.3633	1.807517	1.80618	1.808492	1.536802	1.480758	16	8	1	1.430919	22.716969	15.396721	14.099711	11.871899	9.640612	6.656804	22.716969	15.396721	14.099711	11.871899	9.640612	6.45682	0.709905	0.439906	0.281994	0.174587	0.110812	0.067967	4.170379	301.41162	24.989616	11.082713	8.883192	8.654774	0.584805	0.343468	0.189241	0.107032	79.916664	0	1	3	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	516.32202	28.375778	487.94626	45.293892	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	255.85039	0	40.543346	9.706819	36.484203	14.038015	47.668076	45.940269	167.18927	105.50021	31.029167	3.271739	7.98017	0	6.970751	979	(5R)-2-amino-5-[3-(2-cyclohexylethynyl)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 2, and 4 are replaced by methyl, cyclohexyl, and 2-(p-cyanophenyl)vinyl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme essential for the replication of the mycobacteria. It has a role as an antifungal agent, an antimicrobial agent, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antileishmanial agent. It is a member of pyrazoles, a member of cyclohexanols, an organofluorine compound, an enynecarboxylate ester and a tertiary amino compound." }
O(C)c1ccc(cc1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cccnc1	BACE_980	null	6.481486	356.42041	2.9089	4	0	4	27	0	1	4	72.860001	57.418999	105.3855	50.549999	1	0	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	0	12	0	0	2	5	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	7.5614	0	0	0	41.3517	0	0	3.5084	10.5872	0	0.0013	0	9.4015	0	0	0	0	0	0	13.2926	5.7463	0	0	0	0	7.5829	0	0	0	0	0	0	0	0	0	0	0	3.7807	0	0	0	3.446	0	0	1.7542	2.1174	0	0.0013	0	9.4015	0	0	0	0	0	0	6.6463	5.7463	0	0	0	0	7.5829	0	0	0	0	0	0	0	0	0	0	0	146	358	176	394	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	7,689	12,398	23.045267	9	8,009	20,485	130.07408	86	1,190	110	17.965647	2.118287	2.140221	570	263	9.740741	1.379973	15.255443	8.698624	6.417478	4.734987	3.177608	1.912023	0.565016	0.289954	0.149244	0.078916	0.041811	0.021011	1,329.8	121.69662	3.205412	1,080	0.869862	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	81.386787	0	0	13.5	30	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,344.0476	1,344.7604	1,344.1918	1,569.7289	1,625.183	1.947967	1.946983	1.94778	1.700365	1.649039	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	57.416668	0	1	3	0	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	419.30637	0	419.30637	35.567368	90.813255	58.089195	27.786337	28.618801	5.065188	0	0	0	173.36621	9.751966	22.294813	19.413637	0	0	51.479984	46.297005	74.658592	172.09668	27.123116	0	-3.80942	0	0	980	2-(4-methoxyphenyl)-5-methyl-2-(3-pyridin-3-ylphenyl)imidazol-4-amine	{ "generated_text": "The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organonitrogen heterocyclic compound, a member of acetamides, a member of phenols and a substituted aniline. It derives from an amiloride." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2C3CC(CC3)C2=O)ccc1	BACE_981	null	6.468521	526.63782	2.9952	3	3	9	38	0	4	5	86.25	91.750999	139.3228	62.396999	1	1	0	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	1	10	0	0	7	4	0	2	5	0	1	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	0	3.8131	31.062099	0	0	25.619101	6.0912	0	3.068	8.946	0	1.8332	0	0	5.63	0	5.7866	0	0	0	0	0	4.0509	0	18.0383	33.803699	0	0	0	0	34.856098	0	0	0	0	0	0	0	3.8131	3.1062	0	0	3.6599	1.5228	0	1.534	1.7892	0	1.8332	0	0	5.63	0	5.7866	0	0	0	0	0	4.0509	0	18.0383	16.9018	0	0	0	0	17.427999	0	0	0	0	0	0	0	206	513	245	479	60	27.739439	1.924051	2.07505	0.189868	4,803	6.832148	34.168941	30	3.033744	0.208039	3,417.2244	168.18565	209.56058	83.5	20,982	33,780	41.04155	14	22,314	57,135	252.78947	176	2,918	158	56.676289	5.908628	2.353358	1,051	482	12.684211	1.911357	21.966124	13.921	11.435179	8.782949	6.24544	4.228161	0.578056	0.331452	0.187462	0.108431	0.06123	0.036138	4,141.2617	360.00565	5.901246	4,536	0.994357	9.5	4.444445	3.284722	1.947778	1.600833	1.165669	0.848143	0.537187	0.3825	0.358741	0.22619	0.07286	0.054745	0.031931	0.02582	0.018503	0.013463	0.008953	0.00765	0.007633	0.460115	23,791	93.070335	168.18565	114.22005	0	0	20.75	18	53	0	54	0	0	0	28	0	60	0	0	0	0	0	0	0	4	0	0	0	4,140.8809	4,146.1514	4,138.9346	5,189.2554	5,489.3516	1.421951	1.420285	1.422352	1.146769	1.087743	16	8	1	1.232014	26.863232	18.23682	17.241087	13.971918	11.554989	8.222283	26.863232	18.23682	17.241087	13.971918	11.554989	7.599201	0.706927	0.43421	0.282641	0.172493	0.113284	0.071021	4.654733	384.71118	29.377312	12.811429	12.524774	9.904351	0.590027	0.34027	0.191302	0.106379	91.75	0	2	3	0	0	0	38	42	25	26	5	4	0.8	1.25	48	-22	0.657895	-1.76	0.16	659.70813	1.780932	657.92719	65.74736	71.162086	94.724991	0	5.29251	16.044712	0	0	35.550434	371.18604	18.41943	42.655674	35.997692	0	0	21.609356	63.37738	297.3266	108.20742	23.302103	7.98017	16.168497	0	24.663788	981	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC(C)(C)C	BACE_982	null	6.467246	445.56509	4.3776	2	3	10	32	0	2	3	65.940002	76.667999	117.8876	55.167999	1	1	0	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	4	4	0	0	7	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.5231	11.7457	0	0	26.0884	2.3939	0	1.3158	9.6438	0	4.2474	0	0	5.4469	0	5.6703	0	0	0	0	0	0	0	17.3958	16.105	0	0	0	0	34.167599	0	0	0	0	0	0	0	4.8808	2.9364	0	0	3.7269	1.197	0	1.3158	1.9288	0	2.1237	0	0	5.4469	0	5.6703	0	0	0	0	0	0	0	17.3958	16.105	0	0	0	0	17.083799	0	0	0	0	0	0	0	168	417	192	376	45	21.265547	1.761468	1.943613	0.216851	3,230	6.512097	30.003967	23	2.894248	0.237698	10,913.262	125.89853	169.25446	70	13,418	21,623	32.875	12	13,493	34,030	201.875	145	1,820	124	44.89444	5.581762	2.338241	800	386	12.0625	1.816406	19.420427	11.296901	10.389966	5.965401	4.441739	2.800851	0.606888	0.332262	0.207799	0.106525	0.061691	0.035908	2,923.3333	153.93652	5.979046	108	0.996785	11	3.222222	2.979167	1.768333	1.243056	1.031882	0.775191	0.420792	0.276242	0.288646	0.323529	0.068558	0.066204	0.037624	0.026448	0.022931	0.017226	0.01079	0.009208	0.008747	0.582518	15,515	72.130844	125.89853	93.451454	0	0	18	4	14	0	28	0	0	0	5	0	30	0	0	0	0	0	0	0	4	0	0	0	2,804.6846	2,807.8157	2,802.855	3,381.4165	3,550.8848	1.758606	1.756804	1.759372	1.469158	1.403385	15	8	0.875	1.534555	23.518297	14.954946	15.281477	9.938237	8.545592	5.722176	23.518297	14.954946	15.281477	9.459684	8.545592	5.618009	0.734947	0.439851	0.30563	0.178485	0.118689	0.073921	4.181508	279.98489	26.486465	12.546459	12.802976	10.384729	0.596863	0.304701	0.165203	0.093669	78.166664	1	0	2	0	0	0	32	34	15	15	3	3	1	1	27	-12	0.46875	-1.6	0.2	600.64093	6.230293	594.41064	70.323097	63.898727	68.80648	4.449362	7.938765	11.360349	0	0	35.550434	338.31369	18.41943	24.717337	35.550434	0	0	56.657166	32.09779	260.85696	108.20742	23.302103	7.98017	8.188327	0	24.663788	982	None	{ "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." }
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C	BACE_983	null	6.463441	528.65863	2.4302	3	2	11	37	0	3	3	111.73	91.668999	142.10361	66.806	1	1	0	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	3	0	0	12	1	0	1	6	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	3	1	0	0	0	1	0	0	0	1	0	0	0	16.610399	7.5258	0	0	42.856098	1.1745	0	1.0337	12.108	0	1.5274	8.769	0	0	0	5.4579	0	0	0	0	0	3.0841	0	0	49.822601	9.9011	0	0	0	16.4676	0	0	0	-2.7517	0	0	0	4.1526	2.5086	0	0	3.5713	1.1745	0	1.0337	2.018	0	1.5274	8.769	0	0	0	5.4579	0	0	0	0	0	3.0841	0	0	16.6075	9.9011	0	0	0	16.4676	0	0	0	-2.7517	0	0	0	190	499.02368	215	404.76923	55	24.443602	1.761905	1.936027	0.202263	4,858	7.294294	34.009308	24	3.254354	0.229499	106,855.08	154.13885	205.29729	79.666664	20,186	32,803.23	46.286339	13	20,493	53,695.691	262.5946	182	2,982	197	52.563068	6.113438	5.246504	1,101	530	14.324325	2.134405	21.999258	12.628531	10.568247	6.452747	4.110204	2.217063	0.594575	0.323808	0.188719	0.100824	0.054082	0.028793	4,286	195.98064	5.878273	216	0.971425	11	4.666667	2.75	2.186667	1.833333	1.014694	0.743056	0.681784	0.47125	0.388124	0.282051	0.083333	0.05	0.042051	0.034591	0.018791	0.015164	0.013914	0.009063	0.007921	0.548959	25,791	85.128548	154.13885	117.66761	0	0	20.777779	22	68	16	32	0	0	0	36	14	46	0	0	0	0	12	0	0	0	0	0	0	3,851.625	3,953.1604	3,851.0823	5,302.2769	5,525.2095	1.952162	1.904988	1.952233	1.423605	1.365485	19	10	0.9	1.551561	27.466969	18.231493	18.633499	13.197151	9.741441	6.248396	27.216969	17.337156	17.222816	12.396288	9.319846	5.952461	0.735594	0.444542	0.30755	0.193692	0.12263	0.077305	4.576713	338.07782	31.962044	14.368669	14.063178	12.412217	0.596493	0.318988	0.150665	0.083646	91.222221	0	0	3	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	663.03754	7.06141	655.97607	72.86438	97.938774	116.46101	0	10.296313	10.364537	0	0	17.775217	337.33728	17.065647	17.938335	24.554218	33.175568	0	60.059982	71.450203	177.24812	199.32617	17.532118	0	7.691464	0	36.995682	983	None	{ "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)C)C(O)C[NH2+]C1(CC1)c1cn(nc1)CC(C)(C)C	BACE_985	null	6.460924	435.53049	2.1658	3	3	10	31	0	2	3	83.760002	76.000999	111.8231	50.765999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	4	0	0	5	2	0	1	4	0	2	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.043501	11.2045	0	0	16.371599	2.2975	0	1.2799	5.8511	0	3.9552	0	0	5.2972	0	5.6032	0	0	0	0	7.1465	0	4.1635	17.1915	15.9693	0	0	0	0	33.937801	0	0	0	0	0	0	0	4.7609	2.8011	0	0	3.2743	1.1487	0	1.2799	1.4628	0	1.9776	0	0	5.2972	0	5.6032	0	0	0	0	7.1465	0	4.1635	17.1915	15.9693	0	0	0	0	16.968901	0	0	0	0	0	0	0	164	433	188	391	42	20.572401	1.754717	1.94182	0.220474	2,998	6.447312	29.295664	23	2.906327	0.243657	9,855.417	119.85571	162.61375	69	12,477	20,692	32.035381	12	12,547	33,677	193.41936	138	1,718	125	45.789482	5.54326	2.345528	774	373	12.032258	1.841831	18.660154	10.731956	9.939402	5.573548	3.898192	2.614135	0.60194	0.325211	0.202845	0.101337	0.058182	0.032273	2,717.3333	147.5634	5.913378	90	0.975632	11	3.222222	2.854167	1.688333	1.240278	0.89229	0.781285	0.409218	0.264992	0.294164	0.333333	0.070048	0.067956	0.037519	0.028844	0.021763	0.017756	0.01106	0.009464	0.009489	0.597744	14,336	69.349075	119.85571	91.517952	0	0	18	29	48	0	76	0	0	0	5	0	30	0	0	0	0	0	0	0	4	0	0	0	2,577.6887	2,581.3354	2,576.01	3,277.0505	3,481.127	1.746648	1.744388	1.747396	1.389557	1.313071	15	8	0.875	1.511319	22.81119	14.454946	14.927924	9.696655	7.858148	5.888619	22.81119	14.454946	14.927924	9.218103	7.858148	5.39837	0.735845	0.438029	0.304652	0.177271	0.117286	0.072951	4.125256	267.30914	25.504347	11.841005	13.243766	9.741841	0.599987	0.305127	0.164099	0.093586	77.5	1	1	1	0	0	0	31	33	14	14	3	3	1	1	25	-11	0.451613	-1.571429	0.214286	579.60858	6.230293	573.37823	72.62014	29.578737	103.64816	26.293152	5.29251	11.360349	0	0	35.550434	295.26508	18.41943	26.504679	35.550434	11.530024	0	30.917171	16.707212	253.67908	122.16615	23.302103	7.98017	8.188327	0	24.663788	985	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)CNC1=O)C	BACE_986	null	6.458421	357.79419	0.9004	4	2	3	25	0	1	3	109.47	63.529999	92.387604	42.734001	1	1	0	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	0	0	0	0	0	1	0	0	1	1	0	0	7	0	0	3	4	0	1	0	1	0	0	2	0	0	0	1	1	0	0	0	2	0	0	0	0	0	0	0	0	0	1	0	0	3.829	1.6081	0	0	20.711599	0	0	2.8793	5.6287	0	-0.1266	0	9.1562	0	0	9.1171	0	0	0	6.2539	5.1409	0	0	0	29.867599	0	0	0	0	0	0	0	0	0	6.8235	0	0	3.829	1.6081	0	0	2.9588	0	0	0.9598	1.4072	0	-0.1266	0	9.1562	0	0	4.5586	0	0	0	6.2539	5.1409	0	0	0	14.9338	0	0	0	0	0	0	0	0	0	6.8235	0	0	132	359.60495	155	365.11111	41	17.394346	1.840491	2.00526	0.239771	1,566	5.22	24.171295	19	2.75908	0.24599	300.80557	91.363731	120.30507	54.833332	6,702	11,387.333	19.971201	9	6,825	19,317.111	125.28	91	857	97	33.353752	5.265647	2.387308	542	256	10.24	1.5296	13.414797	7.542758	5.754618	3.881995	2.521121	1.293647	0.536592	0.279361	0.147554	0.07764	0.04133	0.021207	1,254.3334	83.84906	4.392577	216	0.838084	7	4	2.125	1.626667	0.833333	0.447347	0.401042	0.271101	0.164375	0.131925	0.259259	0.102564	0.051829	0.046476	0.026042	0.015977	0.01671	0.012323	0.008219	0.008795	0.539399	6,229	56.223022	91.363731	77.601395	0	0	13.666667	56	54	0	0	45	0	0	8	0	0	18	0	0	0	0	0	0	0	0	0	0	1,210.3278	1,222.3047	1,210.2207	1,578.385	1,670.0444	1.995797	1.981713	1.995809	1.547754	1.463971	13	7	0.857143	1.553424	18.526733	12.169541	11.664253	9.581025	7.331194	4.888885	18.026733	11.880866	11.256005	9.292351	7.164528	4.674808	0.721069	0.440032	0.288616	0.185847	0.117451	0.076636	3.596977	205.39897	20.196867	8.642977	7.175816	6.982442	0.595508	0.347697	0.173874	0.096838	63.527779	0	0	3	0	0	0	25	27	18	18	3	3	1	1	33	-15	0.72	-1.666667	0.166667	388.37271	0	388.37271	42.635406	45.658558	119.23578	10.921895	12.353073	6.601333	4.699446	0	0	146.26723	0	58.436535	22.742073	0	0	44.06707	47.271969	48.478584	112.68338	44.842896	-5.821429	7.98017	7.691464	0	986	None	{ "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 organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC(=O)C)CC1)c1cc(ccc1)C(C)(C)C	BACE_987	null	6.455932	530.66962	2.7729	3	4	10	38	0	2	3	95.040001	94.167999	142.77119	63.945	1	1	0	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	5	6	0	0	7	3	0	2	5	0	2	0	0	1	0	2	0	0	0	0	0	0	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	23.5912	18.4956	0	0	26.971399	4.5783	0	3.0207	9.9339	0	3.7849	0	0	5.7437	0	12.0152	0	0	0	0	0	0	0	18.283899	33.090401	0	0	0	0	35.150799	0	0	0	0	0	0	0	4.7182	3.0826	0	0	3.8531	1.5261	0	1.5103	1.9868	0	1.8925	0	0	5.7437	0	6.0076	0	0	0	0	0	0	0	18.283899	16.5452	0	0	0	0	17.575399	0	0	0	0	0	0	0	196	499	224	448	59	24.849066	1.740458	1.92307	0.200606	4,801	6.829303	34.097519	25	2.892666	0.205962	110,866.8	165.09227	209.44232	83.5	19,680	32,661	44.105263	14	19,654	53,204	252.6842	171	3,104	170	56.671558	5.776003	2.364592	945	460	12.105263	1.689751	23.113132	13.39909	11.757753	7.569885	5.508459	3.470998	0.60824	0.334977	0.20272	0.111322	0.064052	0.037323	4,185.1665	186.46085	5.271742	216	1.004932	12.5	4.666667	3.125	2.244444	2.076389	1.279184	0.980903	0.776266	0.50125	0.541067	0.3125	0.08046	0.052966	0.037407	0.034039	0.020305	0.015821	0.012938	0.008951	0.01002	0.575387	23,365	89.993645	165.09227	111.32446	0	0	21.75	18	53	0	54	0	0	0	28	0	60	0	0	0	0	0	0	0	4	0	0	0	4,224.2144	4,228.9038	4,222.1816	5,142.2236	5,406.2847	1.929418	1.927456	1.930016	1.601657	1.528724	15	8	0.875	1.707099	28.087212	17.769514	17.786541	12.259356	10.201196	6.92972	28.087212	17.769514	17.786541	12.259356	10.201196	6.92972	0.739137	0.444238	0.306665	0.180285	0.118619	0.074513	4.472412	364.37622	32.397587	14.173859	12.953803	12.084179	0.59457	0.312326	0.161413	0.092162	94.166664	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	724.19397	23.105251	701.08875	92.747231	46.453693	104.76085	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	18.41943	49.434673	35.550434	0	0	56.657166	36.54715	337.22729	108.20742	33.337967	15.96034	8.188327	0	24.663788	987	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of gamma-Glu-Trp-Asp. It is a conjugate acid of a gamma-Glu-Trp-Asp." }
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CCC1CCCCC1)=N	BACE_988	null	6.455932	523.75311	7.2342	3	3	12	38	0	1	4	97.32	77.750999	153.13251	63.761002	1	1	0	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	0	0	0	1	18	0	0	4	2	0	3	2	0	1	0	0	0	1	3	0	0	0	0	0	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	4.8205	61.3158	0	0	16.761999	5.922	0	5.5644	5.6313	0	1.3585	0	0	0	13	17.999001	0	0	0	0	0	3.9613	0	0	36.381001	0	0	0	0	0	0	0	0	0	0	0	0	4.8205	3.4064	0	0	4.1905	2.961	0	1.8548	2.8156	0	1.3585	0	0	0	13	5.9997	0	0	0	0	0	3.9613	0	0	18.1905	0	0	0	0	0	0	0	0	0	0	0	0	192	384	221	390	56	27.503872	1.957082	2.062226	0.190679	5,437	7.733997	35.02504	23	3.399537	0.241555	432.98038	159.30542	213.88615	80.5	22,977	31,128	57.867035	10	23,738	42,930	286.1579	199	3,312	282	35.00536	7.00927	1.869509	1,312	617	16.236841	2.552632	23.455734	15.270974	11.977386	8.980737	6.535406	3.919803	0.617256	0.372463	0.217771	0.128296	0.076887	0.04041	4,508.7998	297.58316	5.944099	1,080	1.117388	7.5	3.777778	2.611111	2.054444	1.441667	0.963537	0.667588	0.374921	0.219691	0.20202	0.182927	0.068687	0.046627	0.039509	0.024028	0.015294	0.011921	0.007498	0.004882	0.00518	0.401373	31,555	87.835617	159.30542	114.19277	0	0	19.75	64	64	0	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	0	0	0	4,832.4644	4,836.6563	4,833.1064	5,804.959	6,070.397	1.435799	1.434535	1.435606	1.195576	1.143866	21	11	0.909091	1.274614	26.796473	18.487133	16.047939	13.202742	10.272407	7.144734	26.796473	18.487133	16.047939	13.202742	10.272407	6.944749	0.70517	0.450906	0.291781	0.188611	0.120852	0.075486	4.871707	355.39502	30.947056	15.851901	14.464286	12.909728	0.56581	0.321843	0.169104	0.09829	77.75	0	1	3	0	0	0	38	41	23	23	4	4	1	1	42	-19	0.605263	-1.652174	0.173913	759.38794	0	759.38794	100.27245	42.341602	84.00029	0	21.073372	0	0	0	0	511.70023	0	51.657536	20.337006	0.447259	0	93.568695	20.275957	468.06915	37.512234	30.107586	19.414068	7.98017	10.018279	0	988	1-[[4-[[2-amino-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea	{ "generated_text": "The molecule is a triamine that is N-cyclohexyl-N-methyl-1,4-diamine in which the hydrogen at position 1 is substituted by a 2,6-diamino-2-cyclohexyl group and the hydrogen attached to the nitrogen is substituted by a hexyl group. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a triamine and a member of cyclohexanols. It derives from a hydride of a N-cyclohexyl-N-methyl-1,4-diamine." }
S1(=O)(=O)CC(Cc2cc(F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_989	null	6.455932	435.5752	1.9304	2	3	6	30	0	4	3	105.38	74.500999	116.8962	53.506001	1	1	0	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	4	0	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	1	0	0	0	1	0	0	0	15.0529	8.9411	0	0	26.9107	4.0473	0	0	10.4256	0	1.8053	0	8.9316	4.9982	0	0	0	0	0	0	0	0	0	17.290501	34.739498	0	0	0	0	17.539101	0	0	0	-2.3274	0	0	0	5.0176	2.2353	0	0	3.8444	1.3491	0	0	2.0851	0	1.8053	0	8.9316	4.9982	0	0	0	0	0	0	0	0	0	17.290501	17.369699	0	0	0	0	17.539101	0	0	0	-2.3274	0	0	0	160	369.02368	184	291.46155	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	64.166664	11,112	17,197.076	29.191111	12	11,222	26,542.309	176.86667	125	1,556	122	48.372108	5.779184	5.025316	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	95.381561	0	0	16.527779	9	37	11	11	0	0	0	12	6	23	0	0	0	0	7	0	0	0	0	0	0	2,207.1741	2,275.8638	2,206.3308	2,655.4375	2,712.0476	1.855674	1.792667	1.856148	1.547181	1.519648	15	8	0.875	1.550836	22.354084	14.796863	15.780248	11.227586	9.043345	6.692795	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	25.071398	10.148945	9.862498	8.481608	0.609484	0.32902	0.156227	0.091945	74.055557	0	0	3	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	546.55872	1.780932	544.77783	49.186646	80.09037	86.719269	0	7.938765	10.364537	0	0	17.775217	294.48395	31.272474	0	51.570648	0	0	65.23716	27.648426	159.3278	142.15147	36.498634	0	8.188327	0	24.663788	989	None	{ "generated_text": "The molecule is a sulfonium compound that is the cationic component of the histological dye 'iodine green'. It has a role as a fluorochrome and a histological dye." }
s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)C(C)C	BACE_990	null	6.453457	465.61938	3.7977	2	3	9	32	0	2	3	94.18	77.084	122.2414	55.437	1	1	0	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	1	0	0	0	0	0	3	7	0	0	5	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	0	13.7647	22.4597	0	0	17.1784	4.7335	0	1.3398	9.4624	0	1.9347	0	0	5.5973	0	5.7424	0	0	0	0	0	0	0	17.7295	16.280899	0	0	0	0	34.430901	0	3.5593	0	0	0	0	0	4.5882	3.2085	0	0	3.4357	1.5778	0	1.3398	1.8925	0	1.9347	0	0	5.5973	0	5.7424	0	0	0	0	0	0	0	17.7295	16.280899	0	0	0	0	17.215401	0	3.5593	0	0	0	0	0	164	399.44446	189	352.66666	48	21.671013	1.802817	1.968396	0.214813	3,050	6.149194	29.69401	21	2.815928	0.22182	4,704.4854	128.59773	167.42648	70	12,711	19,940.334	30.210938	11	12,815	30,466	190.625	135	1,780	120	44.965809	5.634917	2.331076	747	359	11.21875	1.544922	19.165539	11.517654	9.411802	6.504065	4.550167	2.826013	0.598923	0.338755	0.196079	0.110238	0.064087	0.034889	2,717.0667	143.07497	5.297388	180	1.016264	9	3.777778	2.340278	1.900556	1.406667	0.857959	0.712691	0.489308	0.283125	0.290489	0.264706	0.078704	0.048756	0.038787	0.029929	0.017159	0.015164	0.011379	0.007652	0.0083	0.512235	13,630	73.517479	128.59773	99.35009	0	0	17.944445	4	14	10	28	0	0	0	5	15	30	0	0	0	0	22	0	0	4	0	0	0	2,640.9346	2,673.9624	2,639.0835	3,247.0398	3,399.6572	1.862327	1.83793	1.863198	1.525822	1.46289	14	7	1	1.621597	23.656307	15.635303	14.896946	11.462843	9.146044	6.938054	23.302753	15.181178	14.361871	10.720043	8.476374	5.718167	0.728211	0.446505	0.299206	0.181696	0.119386	0.075239	4.119984	285.14966	26.977905	12.37526	11.586584	10.433081	0.585628	0.323653	0.172294	0.097374	77.083336	0	1	2	0	0	0	32	34	17	17	3	3	1	1	31	-14	0.53125	-1.647059	0.176471	601.85327	1.780932	600.07233	71.958458	45.422096	79.568642	7.378686	5.29251	11.360349	1.444944	0	35.550434	343.87717	18.41943	24.717337	35.550434	0	15.935058	25.06081	49.7822	280.12558	88.128052	23.302103	7.98017	8.188327	0	24.663788	990	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of 3-(dimethylamino)-N-methyl-1-[(3-methylbutyl)amino]-2-hydroxy-4-methylbenzamide, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-(dimethylamino)-N-methyl-1-[(3-methylbutyl)amino]-2-hydroxy-4-methylbenzamide." }
S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)(=O)=O	BACE_991	null	6.443698	496.59851	2.6164	3	4	9	35	1	3	4	122.62	85.751999	126.8577	60.037998	1	1	1	0	1	1	1	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	0	0	1	6	1	0	8	2	1	1	4	2	0	0	0	1	0	1	0	0	0	0	0	0	1	1	3	1	0	0	0	0	0	0	0	1	0	0	0	4.5039	12.8927	8	0	29.094299	2.1757	4.4196	0.983	8.1532	4.031	0	0	0	4.5353	0	5.7072	0	0	0	0	0	0	3.5646	16.896999	48.3769	7.4264	0	0	0	0	0	0	0	-3.1734	0	0	0	4.5039	2.1488	8	0	3.6368	1.0879	4.4196	0.983	2.0383	2.0155	0	0	0	4.5353	0	5.7072	0	0	0	0	0	0	3.5646	16.896999	16.125601	7.4264	0	0	0	0	0	0	0	-3.1734	0	0	0	184	471.02368	216	398.07693	59	24.849066	1.883408	2.033937	0.200606	3,758	6.315967	31.784321	25	2.850751	0.207697	2,180.8511	149.91037	187.23335	75.166664	15,982	25,626.77	35.735512	12	16,472	42,157.77	214.74286	150	2,266	174	51.820576	6.395789	5.494776	850	398	11.371428	1.675102	19.905371	12.246009	9.305303	6.620063	4.618987	3.21395	0.568725	0.322263	0.17232	0.094572	0.050758	0.027237	3,107.635	221.98181	4.637248	1,140	0.96679	8	3.777778	2.979167	2.620556	1.5	1.192698	0.598994	0.476694	0.443133	0.319567	0.210526	0.069959	0.050494	0.045182	0.026316	0.021298	0.011519	0.010142	0.009232	0.007101	0.454669	17,151	84.227798	149.91037	113.78316	0	0	19.027779	20	90	19	0	0	0	0	58	18	0	0	0	0	0	0	0	0	0	0	0	0	2,970.948	3,051.7231	2,971.4158	3,956.0454	4,071.2993	1.823574	1.777565	1.823284	1.38058	1.338085	14	7	1	1.442399	25.251425	17.661547	16.798929	13.23132	10.835515	8.893273	25.001425	16.807993	15.489761	12.413376	10.031823	7.790425	0.714326	0.442316	0.286847	0.177334	0.11024	0.068942	4.357187	339.12225	28.506578	13.03514	10.293235	10.616778	0.578946	0.329856	0.178221	0.109163	85.305557	0	1	2	1	0	0	35	38	19	24	4	-1	-0.25	-4	49	-25	0.542857	-2.631579	-0.052632	585.04822	16.118694	568.92957	49.984867	77.329224	113.07536	19.376854	9.30547	5.065188	4.298225	14.337763	0	292.2753	18.118513	17.938335	15.23396	33.795429	14.337763	53.205711	30.781153	140.62537	167.09756	52.740116	0	16.510536	0	24.663788	991	None	{ "generated_text": "The molecule is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-asenapine(1-). It is an enantiomer of a (R)-asenapine(1+)." }
Fc1ncccc1-c1cc(ccc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1	BACE_992	null	6.431799	470.44211	3.9019	3	0	5	34	1	1	5	77.709999	89.835999	116.6699	54.880001	0	1	0	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	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	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	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	0	45	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	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	992	None	{ "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 R,R stereoisomer). 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 melanin synthesis 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." }
S(CCC(NC(=O)C(NC(=O)C)C(C)C)C(=O)NC(C(O)CC(C(=O)NCCCC)C)CC(C)C)C	BACE_993	null	6.431799	530.76398	2.1511	6	5	18	36	0	5	0	161.92999	88.332001	145.0472	57.868999	1	1	0	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	8	7	0	0	0	7	0	4	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	1	4	0	0	0	0	0	1	0	0	0	0	0	0	38.360001	20.8955	0	0	0	11.6081	0	6.7258	0	0	0	0	0	0	0	24.8011	0	0	0	0	0	0	0	18.560101	73.236702	0	0	0	0	0	3.5914	0	0	0	0	0	0	4.795	2.9851	0	0	0	1.6583	0	1.6815	0	0	0	0	0	0	0	6.2003	0	0	0	0	0	0	0	18.560101	18.3092	0	0	0	0	0	3.5914	0	0	0	0	0	0	160	396.44446	174	338	49	20.402502	1.588235	1.762505	0.22139	4,473	7.1	33.095226	11	3.249941	0.227884	5,068,462	143.51605	197.74335	79	16,806	25,332.666	43.722221	11	15,407	34,509.668	248.5	171	2,790	220	56.829071	6.276831	2.247251	941	497	13.805555	2.205247	23.479654	13.158989	10.35817	5.941177	3.819488	2.451634	0.652213	0.375971	0.230182	0.121249	0.069445	0.040861	4,473	-109.44945	6.20965	1	1.127913	9	4.222222	2.625	2.48	1.333333	1.061225	0.84375	0.617284	0.46	0.347107	0.257143	0.093827	0.053571	0.045091	0.022222	0.019295	0.014803	0.011431	0.009388	0.007889	0.526771	22,848	77.200218	143.51605	111.58543	240	2	21.944445	39	121	27	0	0	0	0	80	39	0	0	0	0	0	0	0	0	0	0	0	0	4,070.6606	4,132.2334	4,071.3486	5,237.7368	5,503.1343	5.8862	5.810653	5.885177	4.571446	4.346254	18	9	1	5.375826	28.189688	17.434265	15.345443	10.248776	7.540706	5.786939	27.836134	16.830713	14.918666	9.969937	7.30755	5.513586	0.773226	0.480878	0.331526	0.203468	0.132865	0.091893	4.254429	295.40173	36.5	20.410034	16.273186	20.693508	0.561144	0.299239	0.150289	0.087547	88.333336	0	0	0	0	0	0	36	35	0	0	0	0	0	0	0	0	0	0	0	816.32208	0	816.32208	137.22437	16.638498	152.0058	0	0	0	0	0	0	510.4534	16.638498	85.311348	13.558003	17.368519	0	66.283707	26.808773	475.60757	34.493179	40.143448	7.98017	32.128838	0	0	993	5-[[2-[(2-acetamido-3-methylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide	{ "generated_text": "The molecule is a thioester that is a synthetic analogue of thioesterine in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a thioester, a tertiary carboxamide and a macrocycle." }
s1cccc1-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_994	null	6.431799	499.63559	4.1219	2	3	9	35	0	2	4	94.18	83.417999	133.1868	62.855999	1	1	0	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	1	0	0	0	0	0	1	7	0	0	10	2	0	1	6	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	0	3.7829	22.0872	0	0	35.948502	2.3393	0	1.3138	11.2723	0	1.8365	0	0	5.5541	0	5.7234	0	0	0	0	0	0	0	17.768299	16.305201	0	0	0	0	34.474499	0	2.869	0	0	0	0	0	3.7829	3.1553	0	0	3.5949	1.1696	0	1.3138	1.8787	0	1.8365	0	0	5.5541	0	5.7234	0	0	0	0	0	0	0	17.768299	16.305201	0	0	0	0	17.237301	0	2.869	0	0	0	0	0	182	449.44446	211	410.66666	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	76	16,610	26,492	35.808979	11	17,317	43,203.332	221.31429	156	2,286	137	45.610798	5.710287	2.338511	896	419	11.971429	1.689796	19.974939	12.234962	9.570917	6.97012	5.098853	3.120738	0.570713	0.321973	0.180583	0.104032	0.061432	0.033921	3,387.3333	241.96097	5.597481	1,080	0.965918	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	109.32086	0	0	18.944445	4	14	16	28	0	0	0	5	21	30	0	0	0	0	28	0	0	4	0	0	0	3,288.0596	3,327.0764	3,286.0496	3,988.9846	4,164.1602	1.618044	1.601196	1.61868	1.347322	1.294681	15	8	0.875	1.386425	25.191841	17.297098	16.099247	12.766499	10.189038	7.631842	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	28.391916	13.445411	12.651936	10.906885	0.579376	0.326419	0.181718	0.100588	83.416664	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	604.20892	1.780932	602.42804	53.039043	88.322083	79.568642	7.378686	7.248838	11.360349	0.755016	0	35.550434	320.98587	18.41943	24.717337	35.550434	0	15.935058	38.769352	59.364307	206.82475	140.4939	23.302103	7.98017	8.188327	0	24.663788	994	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
S1(=O)(=O)CC(Cc2cc(CC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_995	null	6.431799	432.5961	2.9403	3	3	7	30	0	4	3	99.589996	70.084	118.8406	54.717999	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	3	5	0	0	7	4	0	0	5	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	1	0	0	0	14.3431	12.152	0	0	28.4049	6.7536	0	0	13.2573	0	0	0	0	5.0763	0	0	0	0	0	0	0	0	0	32.011398	35.211102	0	0	0	0	0	0	0	0	-2.2267	0	0	0	4.781	2.4304	0	0	4.0578	1.6884	0	0	2.6515	0	0	0	0	5.0763	0	0	0	0	0	0	0	0	0	16.005699	17.605499	0	0	0	0	0	0	0	0	-2.2267	0	0	0	156	333.02368	180	271.46155	47	20.284718	1.791045	1.966307	0.222032	2,662	6.11954	28.377731	21	2.932915	0.239368	3,096.7415	116.57841	154.75363	63.166668	11,142	16,303.923	30.328888	11	11,254	24,002	177.46666	126	1,544	118	41.892265	5.679132	4.953057	728	349	11.633333	1.991111	18.381767	11.462693	9.640083	6.802137	5.080265	3.172783	0.612726	0.358209	0.209567	0.121467	0.072575	0.043463	2,195.8333	123.09281	5.018936	216	1.074627	8.5	3.777778	2.625	2.191111	1.104167	0.794286	0.630208	0.567397	0.278125	0.107336	0.265625	0.082126	0.055851	0.052169	0.027604	0.020366	0.015371	0.014932	0.008691	0.004879	0.542735	12,173	68.210373	116.57841	96.228394	0	0	16.027779	0	20	3	0	0	0	0	38	14	0	0	0	0	0	0	0	0	0	0	0	0	2,218.686	2,291.1565	2,218.8423	2,628.5947	2,661.5764	1.852814	1.785662	1.852694	1.563728	1.547324	15	8	0.875	1.549025	22.13854	15.034225	14.912439	11.274886	9.326438	6.797227	21.88854	14.180673	13.626208	10.460112	8.296409	5.871684	0.729618	0.443146	0.296222	0.186788	0.11852	0.080434	4.001986	259.53958	25.129112	11.081686	9.9	9.282431	0.592857	0.335591	0.168875	0.095705	69.638885	0	0	3	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	560.67322	1.780932	558.89227	51.658932	74.785728	91.222099	0	10.58502	5.065188	0	0	0	327.35626	34.805656	0	33.795429	0	0	73.817162	31.735371	187.51576	147.21666	10.746737	0	16.376654	0	24.663788	995	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of escitalopram. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an escitalopram." }
s1ccc(C2(N=C(N)N(C)C2=O)c2cc(ccc2)-c2cncnc2)c1C	BACE_996	null	6.431799	363.43619	1.6853	4	0	3	26	0	1	4	112.71	58.751999	100.7545	47.597	1	0	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	0	0	0	2	0	0	0	9	0	0	2	5	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	0	0	0	7.671	0	0	0	28.703899	0	0	2.117	9.9175	0	-0.323	0	9.2198	0	0	0	0	0	0	6.333	10.7819	2.7965	0	0	16.1143	0	0	0	0	0	0	2.5684	0	0	0	0	0	3.8355	0	0	0	3.1893	0	0	1.0585	1.9835	0	-0.323	0	9.2198	0	0	0	0	0	0	6.333	5.391	2.7965	0	0	16.1143	0	0	0	0	0	0	2.5684	0	0	0	0	0	144	356.44446	178	380.66666	47	19.186106	1.937888	2.091595	0.2283	1,486	4.572308	24.172695	23	2.410986	0.201109	193.03368	103.34167	122.70673	55.5	6,548	10,564.333	18.431953	10	6,803	17,330.666	114.30769	76	996	92	24.125652	6.247844	2.408171	465	214	8.230769	1.230769	14.378854	8.077788	6.143002	4.662912	3.056553	1.949216	0.553033	0.278544	0.142861	0.074014	0.038691	0.019492	1,152.7333	109.33595	2.985431	900	0.835633	5.5	4.444445	3.048611	1.646111	1.334167	0.711202	0.439236	0.215703	0.108449	0.041728	0.189655	0.103359	0.064864	0.034294	0.027228	0.018716	0.015687	0.009378	0.00723	0.008346	0.470411	5,015	63.105988	103.34167	82.629463	0	0	13.194445	56	25	33	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	1,153.9108	1,165.2819	1,154.0085	1,324.9629	1,362.1648	2.031951	2.013979	2.031796	1.797054	1.754973	10	5	1	1.590915	18.664743	12.990672	12.121041	11.126751	8.555137	6.878303	18.31119	12.536548	11.477952	10.552697	8.191744	5.64989	0.704277	0.432295	0.266929	0.167503	0.103693	0.062777	3.567249	240.66809	19.800776	8.088982	6.251911	6.160312	0.592882	0.375095	0.21282	0.120717	58.75	0	2	2	0	0	0	26	29	22	22	4	4	1	1	40	-18	0.846154	-1.636364	0.181818	388.06653	0	388.06653	35.638725	36.793522	107.92239	29.222477	18.911983	13.263793	1.444944	0	0	144.8687	0	30.791382	28.590353	0.447259	15.935058	25.739992	39.161949	105.9537	86.097252	44.097675	3.271739	7.98017	0	0	996	2-amino-3-methyl-5-(2-methylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of thiazolidinone that is 1,3-thiazolidine-2,4-dione in which the hydrogens at position 2 are replaced by methyl groups and a 4-(1-methyl-1H-tetrazol-5-yl)phenyl group. It is a member of tetrazoles, a member of pyrazoles and a tertiary amino compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCN(CC1)C(=O)N)c1cc(ccc1)C(C)(C)C	BACE_997	null	6.420217	517.6311	2.0732	3	4	9	37	0	2	3	112.27	94.334999	137.90691	61.625999	1	1	0	0	1	1	0	1	1	0	1	0	1	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	6	0	0	7	2	0	2	5	0	2	0	1	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	19.312099	16.487301	0	0	26.368999	2.2714	0	2.4001	9.5551	0	3.5318	0	9.5587	5.5607	0	5.77	0	0	0	0	0	3.9892	0	18.065701	32.7453	0	0	0	0	34.890999	0	0	0	0	0	0	0	4.828	2.7479	0	0	3.767	1.1357	0	1.2001	1.911	0	1.7659	0	9.5587	5.5607	0	5.77	0	0	0	0	0	3.9892	0	18.065701	16.3727	0	0	0	0	17.445499	0	0	0	0	0	0	0	192	507	221	456	59	24.15592	1.734375	1.921032	0.203464	4,426	6.645646	33.300961	25	2.800388	0.205837	93,372.023	159.79195	201.95163	82	18,186	31,010	40.41198	14	18,177	51,998	239.24324	164	2,784	149	57.861622	5.743041	2.378221	879	427	11.540541	1.631848	22.060347	12.688656	11.108241	7.252014	5.06986	3.117736	0.596226	0.32535	0.194881	0.106647	0.060355	0.034261	3,865.6667	176.76057	5.294077	216	0.97605	12	5.111111	3.125	2.124445	2.138889	1.280816	0.918403	0.797178	0.548125	0.384144	0.307692	0.089669	0.052966	0.036628	0.036877	0.02033	0.015056	0.013986	0.01015	0.007532	0.583355	21,006	87.795601	159.79195	108.88081	0	0	21.5	34	72	0	80	0	0	0	26	0	58	0	0	0	0	0	0	0	4	0	0	0	3,862.3809	3,867.0095	3,860.4131	4,770.3647	5,031.376	1.946616	1.944482	1.947248	1.594223	1.517144	14	7	1	1.709871	27.380104	17.28635	17.295063	12.322513	9.928037	6.599199	27.380104	17.28635	17.295063	12.322513	9.928037	6.599199	0.740003	0.44324	0.303422	0.181213	0.118191	0.072519	4.377449	353.36261	31.410538	13.493896	11.881129	11.45542	0.598606	0.322396	0.159574	0.090225	94.333336	0	0	3	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	692.61554	23.105251	669.51025	92.219597	46.453693	106.81654	22.029278	7.938765	11.360349	0	0	35.550434	370.24686	18.41943	55.50872	36.25539	0	0	56.657166	27.648426	295.69458	108.20742	43.373829	7.98017	8.188327	10.018279	24.663788	997	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and tertiary amino groups of gamma-Glu-Trp. It is a conjugate acid of a gamma-Glu-Trp." }
O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1	BACE_999	null	6.420217	434.48761	3.5237	5	1	4	32	0	1	5	106.25	73.418999	117.0891	52.752998	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	6	0	0	7	1	0	3	5	0	1	0	1	0	0	1	0	0	0	1	0	1	0	0	2	2	0	0	0	0	0	0	0	0	0	0	0	3.9365	16.8922	0	0	23.6544	1.8771	0	3.6218	8.673	0	0.2642	0	9.7966	0	0	4.92	0	0	0	7.1456	0	3.1632	0	0	33.384201	14.1434	0	0	0	0	0	0	0	0	0	0	0	3.9365	2.8154	0	0	3.3792	1.8771	0	1.2073	1.7346	0	0.2642	0	9.7966	0	0	4.92	0	0	0	7.1456	0	3.1632	0	0	16.692101	7.0717	0	0	0	0	0	0	0	0	0	0	0	178	460	218	476	57	24.15592	1.989637	2.12734	0.203464	2,908	5.862903	29.522812	28	2.842639	0.213909	266.17474	135.39478	165.90125	70	13,009	21,100	28.53125	12	14,044	36,203	181.75	129	1,688	128	40.407192	6.419	2.292917	792	357	11.15625	1.59375	17.966213	10.938736	8.538456	6.656535	4.73044	2.855078	0.561444	0.303854	0.161103	0.087586	0.049794	0.024613	2,292.9678	234.58217	4.767657	5,220	0.911561	7	4.888889	3.430556	2.157222	1.219167	0.846757	0.543403	0.37141	0.243758	0.185695	0.194444	0.092243	0.060185	0.039222	0.022167	0.017641	0.014687	0.010924	0.007387	0.00619	0.458899	12,711	78.942993	135.39478	97.587257	0	0	17	24	121	0	0	0	0	0	44	0	0	0	0	0	0	0	0	0	0	0	0	0	2,372.8691	2,374.9253	2,373.2507	2,964.8396	3,114.7048	1.544049	1.542724	1.543811	1.25143	1.194027	14	7	1	1.260891	22.294317	15.486037	14.243242	12.957771	10.185552	7.599052	22.294317	15.486037	14.243242	12.957771	10.185552	7.012985	0.696697	0.430168	0.26874	0.170497	0.107216	0.06616	4.186041	314.92688	23.728395	9.932361	8.033241	7.364968	0.593063	0.368595	0.20597	0.117412	73.416664	0	2	3	0	0	0	32	36	26	28	5	3	0.6	1.666667	53	-25	0.8125	-1.923077	0.115385	507.16046	0	507.16046	62.204338	54.238552	81.655891	19.503931	14.710622	14.81474	0	0	0	260.03238	19.503931	48.729717	16.228121	0.447259	0	30.508081	53.037968	172.76382	97.249977	40.237965	12.781965	15.671634	0	0	999	N-[3-(2-amino-4-cyclohexyl-1-methyl-5-oxoimidazol-4-yl)phenyl]-1,3-benzodioxole-5-carboxamide	{ "generated_text": "The molecule is a member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of benzamides, a member of imidazoles, a member of pyridines and a member of benzodioxoles." }
O=C1N(CC2CCC(CC2)C(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N	BACE_1001	null	6.408936	396.50259	3.6412	2	0	5	29	0	1	4	98.82	68.917	107.7742	46.265999	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	10	0	0	5	3	0	3	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	29.612801	0	0	19.208401	5.2227	0	3.248	2.6099	0	0.5132	0	10.4937	0	0	0	0	0	0	7.5906	0	3.7953	0	0	18.6616	0	0	14.3071	19.2735	0	0	0	0	0	0	0	0	0	2.9613	0	0	3.8417	1.7409	0	1.0827	2.6099	0	0.5132	0	10.4937	0	0	0	0	0	0	7.5906	0	3.7953	0	0	18.6616	0	0	14.3071	19.2735	0	0	0	0	0	0	0	0	156	359	189	356	51	21.265547	1.944134	2.081929	0.216851	2,175	5.357143	27.039534	23	2.737845	0.215281	220.25439	117.41573	144.61855	62.5	9,436	14,718	27.103449	10	9,795	23,492	150	103	1,363	124	38.438995	6.811078	2.622992	646	299	10.310345	1.562426	16.886393	10.957475	8.889786	7.169401	5.416265	3.187692	0.582289	0.342421	0.193256	0.110298	0.064479	0.032527	1,672.2	142.97972	3.611231	1,080	1.027263	6	4.222222	3.111111	2.06	1.264722	0.708753	0.434028	0.197531	0.174383	0.164881	0.1875	0.091787	0.061002	0.040392	0.024322	0.016483	0.013563	0.006811	0.006707	0.010305	0.448568	8,727	69.649002	117.41573	87.05735	0	0	15.25	6	59	0	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	1,966.2858	1,967.6268	1,966.5133	2,315.6328	2,407.0928	1.638351	1.637143	1.638154	1.38709	1.333503	13	7	0.857143	1.481756	20.43251	14.019711	12.676702	11.06664	9.116409	6.256386	20.43251	14.019711	12.676702	11.06664	9.116409	6.056402	0.704569	0.438116	0.275581	0.170256	0.108529	0.065123	3.884147	269.85501	22.203125	9.646503	7.277201	7.385604	0.584669	0.356677	0.199931	0.115451	66.916664	0	1	3	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	514.94904	25.13673	489.81232	80.436623	37.07856	69.870628	0	12.353073	0	0	0	0	315.21014	43.075066	30.791382	9.706819	0.447259	0	56.248074	24.836388	264.42459	53.810783	20.071724	3.556777	7.98017	0	0	1,001	None	{ "generated_text": "The molecule is a monocarboxylic acid anion that is the conjugate base of cyclohexyl-L-proline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cyclohexyl-L-proline." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(CF)(CF)C	BACE_1002	null	6.408936	467.5195	3.62	2	3	11	33	2	2	3	65.940002	90.167999	113.4518	53.151001	1	1	0	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	2	5	0	0	7	2	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	7.9089	9.7521	0	0	23.8041	2.0981	0	1.2153	7.9961	0	2.127	0	0	5.1863	0	5.5434	0	0	0	0	0	0	0	17.2013	15.9678	0	0	0	0	71.728302	0	0	0	0	0	0	0	3.9544	1.9504	0	0	3.4006	1.049	0	1.2153	1.5992	0	1.0635	0	0	5.1863	0	5.5434	0	0	0	0	0	0	0	17.2013	15.9678	0	0	0	0	17.9321	0	0	0	0	0	0	0	172	517	202	412	52	21.958694	1.767857	1.945298	0.213401	3,453	6.539773	30.657021	23	2.912919	0.231119	10,545.476	132.83153	175.76743	75	14,298	26,189	33.432507	12	14,336	47,772	209.27272	151	1,923	124	63.525475	5.567169	2.442125	825	399	12.090909	1.790634	18.883463	11.081424	9.360877	6.453333	4.232709	2.719267	0.572226	0.316612	0.183547	0.102434	0.056436	0.033162	3,124	159.66205	6.031155	108	0.949836	10.5	4.555556	2.979167	1.626111	1.583056	0.969206	0.703125	0.470175	0.316242	0.255588	0.3	0.094907	0.057292	0.032522	0.032307	0.01978	0.01598	0.011754	0.009583	0.007303	0.574126	16,618	75.47007	132.83153	99.461937	0	0	20	4	14	0	64	0	0	0	5	0	76	0	0	0	0	0	0	0	68	0	0	0	2,977.4761	2,982.0276	2,973.3904	3,697.4509	3,921.5891	1.806613	1.804257	1.808297	1.479749	1.4039	15	8	0.875	1.567774	24.225405	15.60314	14.708728	11.529541	8.8533	5.853271	24.225405	15.60314	14.708728	11.050988	8.8533	5.749104	0.734103	0.445804	0.288406	0.184183	0.118044	0.071864	4.20335	295.59515	27.353874	13.177595	10.502206	10.922977	0.591222	0.344612	0.172484	0.090631	91.666664	1	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	60.435883	63.613689	68.80648	4.449362	7.938765	11.360349	0	0	35.550434	330.52087	18.41943	24.717337	71.587379	0	0	36.045715	35.196827	165.64902	152.03719	38.190666	7.98017	8.188327	0	24.663788	1,002	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ncccc1C#N)C	BACE_1003	null	6.408936	415.5307	4.435	4	2	8	31	0	1	3	104.69	70.418999	123.4371	55.464001	1	1	0	0	1	1	1	1	1	1	1	0	1	0	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	4	3	0	0	7	1	1	1	5	2	1	0	1	0	0	1	0	1	0	0	2	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	19.9855	8.5039	0	0	22.936899	1.5304	3.0435	1.7691	8.9764	3.9599	2.1074	0	9.8843	0	0	6.0423	0	10.9438	0	0	12.2416	0	0	0	17.409201	0	0	0	0	0	0	0	0	0	0	0	0	4.9964	2.8346	0	0	3.2767	1.5304	3.0435	1.7691	1.7953	1.98	2.1074	0	9.8843	0	0	6.0423	0	10.9438	0	0	6.1208	0	0	0	17.409201	0	0	0	0	0	0	0	0	0	0	0	0	160	384	184	399	48	20.977865	1.797102	1.967385	0.218333	3,022	6.498925	29.378744	21	3.087283	0.248264	9,264.8281	120.87421	162.76962	65.5	12,571	19,693	35.190426	11	12,625	30,178	194.96774	140	1,704	138	29.880022	5.506575	1.648477	807	388	12.516129	2.145682	18.567362	10.501085	9.158446	5.276685	3.429017	1.997486	0.598947	0.318215	0.194861	0.092573	0.048296	0.025941	2,490.8667	135.26524	5.453692	210	0.954644	8	4	2.0625	1.88	1.208333	0.87102	0.482639	0.414966	0.378125	0.231405	0.242424	0.085106	0.042969	0.042727	0.028101	0.021244	0.013044	0.012968	0.012198	0.007979	0.500781	14,838	70.24688	120.87421	90.585197	0	0	16.25	72	36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,456.6785	2,457.9827	2,456.8801	2,762.2271	2,845.3176	1.872018	1.871072	1.871873	1.676603	1.630735	16	8	1	1.506663	22.595648	14.674853	14.061858	10.595114	8.283126	5.816219	22.595648	14.674853	14.061858	10.595114	8.283126	5.816219	0.728892	0.444693	0.299188	0.185879	0.116664	0.075535	4.116056	268.82004	25.619835	11.421457	10.208333	9.439221	0.589209	0.32386	0.161893	0.090209	70.416664	0	0	3	0	0	0	31	33	16	17	3	2	0.666667	1.5	32	-15	0.516129	-1.875	0.125	547.19135	0	547.19135	61.384914	57.069668	103.11913	10.921895	26.308704	0	8.59645	0	7.026261	272.76434	0	47.01215	9.441768	18.28244	0	49.802895	46.896568	227.79527	85.398903	54.581184	0	7.98017	0	0	1,003	3-[2-amino-6-(3-cyanopyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide	{ "generated_text": "The molecule is a member of the class of cyclohexanols that is cyclohexane-1,3-dicarbonitrile substituted at position 2 by a 2-cyano-3-(3,4-dimethylphenyl)propyl group. It is a member of cyclohexanols, a nitrile and a primary amino compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nnn(c1)C12CC3CC(C1)CC(C2)C3	BACE_1004	null	6.406714	542.68359	3.4493	4	3	9	39	0	2	6	96.650002	88.5	144.0916	61.870998	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	13	0	0	4	5	0	1	4	0	2	0	0	1	0	1	0	0	0	0	2	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	0	3.8541	44.0891	0	0	13.06	11.0098	0	1.374	6.0533	0	3.7737	0	0	5.6514	0	5.8424	0	0	0	0	15.25	0	4.6209	18.154301	16.624701	0	0	0	0	35.067299	0	0	0	0	0	0	0	3.8541	3.3915	0	0	3.265	2.202	0	1.374	1.5133	0	1.8869	0	0	5.6514	0	5.8424	0	0	0	0	7.625	0	4.6209	18.154301	16.624701	0	0	0	0	17.5336	0	0	0	0	0	0	0	220	505	264	489	65	29.413414	1.983051	2.125889	0.184386	5,167	6.97301	34.925678	35	3.012448	0.207737	2,096.8804	176.50317	216.91725	85.5	23,103	35,006	43.000656	15	25,129	56,791	264.97437	185	3,119	167	52.41914	5.798284	2.337134	1,117	500	12.820513	1.988166	22.918922	14.897409	13.20306	10.222355	8.751198	5.137857	0.587665	0.338577	0.200046	0.116163	0.072324	0.037778	4,324.5	453.1044	6.008944	23,040	1.015732	12	4.222222	3.055556	2.118889	1.781667	0.919184	0.848108	0.668698	0.386875	0.336096	0.272727	0.063973	0.047009	0.033633	0.029694	0.014826	0.013679	0.010614	0.007164	0.006859	0.49332	26,279	97.940712	176.50317	117.48289	0	0	20.75	42	63	0	98	0	0	0	5	0	30	0	0	0	0	0	0	0	4	0	0	0	4,498.3281	4,504.0303	4,496.3628	5,636.9883	5,968.8311	1.264041	1.262525	1.26436	1.013	0.958716	16	8	1	1.102164	27.200096	18.716715	18.334625	14.688303	13.069795	9.057544	27.200096	18.716715	18.334625	14.688303	13.069795	8.671461	0.697438	0.42538	0.277797	0.166913	0.108015	0.066194	4.777298	411.15161	28.976545	11.872331	11.586322	8.821004	0.596378	0.337818	0.191813	0.108121	88.5	0	1	5	0	0	0	39	44	27	31	6	2	0.333333	3	60	-29	0.692308	-2.148148	0.074074	683.91583	1.780932	682.13489	75.514214	31.590746	92.886002	10.921895	16.264536	11.360349	4.988153	0	35.550434	404.83948	18.41943	24.717337	37.337776	0	11.530024	18.067642	55.344467	367.78513	81.591492	28.290257	7.98017	8.188327	0	24.663788	1,004	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(O)C1)c1cc(ccc1)C(C)(C)C	BACE_1005	null	6.39794	490.60571	2.8295	3	4	9	35	0	3	3	89.410004	87.667999	130.7984	58.991001	1	1	0	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	4	6	0	0	7	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	1	0	2	1	0	0	0	0	2	0	0	0	0	0	0	0	19.2645	16.6451	0	0	26.1945	2.2599	0	1.3106	9.4567	0	3.4063	0	0	5.4672	0	5.745	0	0	0	0	0	3.7859	0	34.338799	16.445299	0	0	0	0	34.735199	0	0	0	0	0	0	0	4.8161	2.7742	0	0	3.7421	1.1299	0	1.3106	1.8913	0	1.7031	0	0	5.4672	0	5.745	0	0	0	0	0	3.7859	0	17.169399	16.445299	0	0	0	0	17.367599	0	0	0	0	0	0	0	182	471	209	425	55	23.057306	1.75	1.932434	0.208255	3,790	6.369748	31.794868	24	2.804024	0.209195	27,759.176	148.13463	187.60567	77.5	15,662	26,079	34.555103	13	15,707	42,662	216.57143	152	2,260	132	53.546337	5.699826	2.369858	823	398	11.371428	1.560816	21.021961	12.17225	10.774679	6.788451	4.913997	2.96224	0.600627	0.32898	0.199531	0.10607	0.059927	0.034445	3,364	162.3714	5.397625	216	0.986939	11.5	4.444445	3.125	2.124445	1.847222	1.102041	0.96875	0.570673	0.414375	0.318029	0.310811	0.082305	0.056818	0.037937	0.032407	0.018679	0.017299	0.010974	0.009637	0.007396	0.576866	17,388	82.649719	148.13463	103.25005	0	0	20.25	14	42	0	50	0	0	0	22	0	54	0	0	0	0	0	0	0	4	0	0	0	3,292.9644	3,296.9902	3,291.0603	4,107.2803	4,346.834	1.935981	1.933812	1.936696	1.572352	1.492519	14	7	1	1.692846	25.802753	16.375666	16.41514	11.480244	9.686625	6.412198	25.802753	16.375666	16.41514	11.480244	9.686625	6.412198	0.737222	0.442586	0.303984	0.179379	0.11813	0.07456	4.237006	328.1041	29.438499	12.618457	11.43428	10.613383	0.595941	0.319325	0.167775	0.094915	87.666664	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	659.80139	23.105251	636.69611	78.074387	46.453693	94.841423	25.353741	7.938765	11.360349	0	0	35.550434	360.22858	36.266045	24.717337	35.550434	4.029422	0	56.657166	32.09779	262.22287	135.93759	23.302103	7.98017	16.376654	0	24.663788	1,005	None	{ "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)(NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C)C	BACE_1006	null	6.39794	566.72333	2.5636	3	4	11	39	0	3	3	120.49	100.418	146.74361	65.862	1	1	0	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	6	0	0	7	3	0	1	5	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	23.116501	17.815599	0	0	26.738501	4.2207	0	1.3378	9.7557	0	3.6484	0	0	5.6809	0	11.6776	0	0	0	0	0	0	0	18.2831	49.875301	0	0	0	0	35.165298	0	0	0	-2.3972	0	0	0	4.6233	2.9693	0	0	3.8198	1.4069	0	1.3378	1.9511	0	1.8242	0	0	5.6809	0	5.8388	0	0	0	0	0	0	0	18.2831	16.625099	0	0	0	0	17.5826	0	0	0	-2.3972	0	0	0	204	519.02368	232	406.61539	60	25.136749	1.714286	1.905095	0.199455	5,144	6.94197	34.808689	27	2.890528	0.203859	339,605.47	171.65808	216.63074	85.166664	21,043	34,679.691	46.31295	15	20,987	56,201.078	263.79486	177	3,385	167	66.190895	5.785218	4.962656	974	475	12.179487	1.722551	23.728487	14.082976	12.598783	7.821963	5.805165	3.668419	0.608423	0.343487	0.206537	0.113362	0.065968	0.038615	4,472.6665	194.28593	5.255129	216	1.030462	14	4.888889	3.375	2.404445	2.104167	1.400816	1.074653	0.85034	0.57125	0.636058	0.341463	0.080146	0.05625	0.038781	0.033399	0.021888	0.016791	0.013497	0.009682	0.010967	0.611899	25,391	93.024826	171.65808	122.73115	0	0	22.527779	18	73	17	54	0	0	0	53	23	90	0	0	0	0	28	0	0	4	0	0	0	4,398.8779	4,507.1514	4,396.709	5,501.4355	5,679.5146	1.986744	1.947874	1.98737	1.61354	1.562471	15	8	0.875	1.719036	29.259861	18.986895	20.304169	12.80619	10.904052	7.412116	29.009861	18.060118	18.921776	12.355666	10.368977	7.054899	0.743843	0.440491	0.310193	0.179068	0.117829	0.074262	4.510524	379.00735	33.879303	14.235666	13.934555	12.366525	0.602768	0.305973	0.15668	0.089332	99.972221	0	0	3	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	730.05414	23.105251	706.94885	90.500267	46.683853	112.63777	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	18.41943	24.717337	41.262314	33.795429	0	56.657166	36.54715	327.2066	117.04826	33.568123	7.98017	8.188327	0	24.663788	1,006	None	{ "generated_text": "The molecule is a sulfonamide that is the sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)aniline with the amino group of methylamine. It is a sulfonamide, a member of piperidines, a tertiary alcohol, a sulfonamide antibiotic and a member of monofluorobenzenes." }
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(OC)ncc1	BACE_1007	null	6.396856	411.431	3.1867	5	0	4	31	0	1	5	86.279999	71.752998	115.7228	56.272999	1	0	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	1	0	0	0	0	0	0	0	1	0	0	0	13	0	0	1	8	0	1	0	1	0	0	0	0	0	0	1	3	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	3.4517	0	0	0	40.646801	0	0	1.0971	12.3917	0	-0.1995	0	9.2926	0	0	0	0	0	0	6.473	16.5786	0	0	0	0	7.4534	0	0	0	17.433201	0	0	0	0	0	0	0	3.4517	0	0	0	3.1267	0	0	1.0971	1.549	0	-0.1995	0	9.2926	0	0	0	0	0	0	6.473	5.5262	0	0	0	0	7.4534	0	0	0	17.433201	0	0	0	0	0	0	0	172	472	212	494	58	23.750454	2.032787	2.151454	0.205194	2,362	5.07957	28.019421	27	2.593639	0.186254	91.842255	134.53117	155.14925	67	10,477	18,182	26.116545	11	11,118	33,059	152.3871	97	1,717	127	32.367737	6.791294	2.302198	638	290	9.354838	1.269511	16.65797	9.643938	7.164686	5.483711	3.995819	2.460567	0.537354	0.275541	0.140484	0.073116	0.038421	0.019528	1,768.2988	186.40115	2.896115	6,264	0.826623	6	4.222222	3.388889	1.887222	1.417222	1.01161	0.634602	0.342167	0.184066	0.078257	0.171429	0.082789	0.058429	0.030938	0.023233	0.017146	0.012443	0.008554	0.006817	0.005217	0.411778	8,682	78.551857	134.53117	94.886253	0	0	16	68	34	0	36	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	1,816.762	1,818.0808	1,815.8802	2,108.5078	2,188.0442	1.87053	1.869408	1.871174	1.65587	1.607207	12	6	1	1.452017	21.424074	15.130196	13.545314	12.230795	10.770191	7.665155	21.424074	15.130196	13.545314	12.230795	10.770191	7.46517	0.691099	0.432291	0.265594	0.163077	0.10356	0.061696	3.973459	315.74673	22.719538	9.664142	6.962795	7.082737	0.582049	0.364133	0.215242	0.125605	71.75	0	1	4	0	0	0	31	35	27	28	5	4	0.8	1.25	52	-24	0.870968	-1.777778	0.148148	435.44867	0	435.44867	25.546682	71.11351	98.49704	42.517651	23.915787	18.943968	0	0	25.182302	129.73174	9.751966	22.559864	46.100521	0	0	42.899986	41.568829	50.061905	164.37575	50.722771	7.407086	0	0	0	1,007	7-fluoro-3-(2-methoxypyridin-4-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine	{ "generated_text": "The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a (2-methyl-3,5-dihydro-2H-indol-2-yl)methyl group at position 9, a methyl group at position 7 and a (2-methylprop-2-en-1-yl) group at position 1. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor and a vasodilator agent. It is a member of beta-carbolines, a member of pyrrolidines, a member of hydroxyindoles and an ether." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cccnc2)cc1	BACE_1008	null	6.387216	452.93481	6.176	3	1	6	33	0	0	5	65.959999	70.113998	129.3588	65.531998	0	1	0	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	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	2.0209	0	0	57.0028	0	0	0	17.3412	0	0	0	9.1171	0	0	0	0	0	0	0	11.7326	0	3.7339	0	0	7.6778	0	0	0	0	0	0	0	0	8.0607	0	0	0	2.0209	0	0	3.3531	0	0	0	1.9268	0	0	0	9.1171	0	0	0	0	0	0	0	5.8663	0	3.7339	0	0	7.6778	0	0	0	0	0	0	0	0	8.0607	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	23,259.111	37.768597	10	15,948	38,829.445	202.12122	136	2,182	169	19.674913	2.430317	1.169071	876	397	12.030303	1.908173	17.727264	10.513947	7.538762	5.299073	3.630506	2.059864	0.53719	0.284161	0.147819	0.077928	0.04173	0.021236	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	45	29	0	0	33	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	2,425.199	2,441.5635	2,425.2715	3,274.6274	3,467.5476	1.658395	1.649615	1.658286	1.244795	1.1774	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	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	19.093416	236.32133	32.163174	0	0	0	0	1,008	6-[[2-(2-chlorophenyl)-5-(4-pyridin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a [4-(4-morpholinyl)phenyl]methyl group at position 5. It is a member of morpholines, a member of pyrazolidines and an olefinic compound." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nnccc2)cc1	BACE_1009	null	6.387216	453.92291	6.2504	4	1	6	33	0	0	5	78.849998	71.113998	129.5356	64.278999	0	1	0	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	0	16	0	0	0	9	0	0	0	1	0	0	0	0	0	0	0	3	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	1.9985	0	0	53.016998	0	0	0	16.5994	0	0	0	9.0942	0	0	0	0	0	0	0	16.109501	0	3.7015	0	0	7.348	0	0	0	0	0	0	0	0	8.0338	0	0	0	1.9985	0	0	3.3136	0	0	0	1.8444	0	0	0	9.0942	0	0	0	0	0	0	0	5.3698	0	3.7015	0	0	7.348	0	0	0	0	0	0	0	0	8.0338	0	0	176	437.60495	207	491.11111	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	69.833336	14,803	23,779.111	37.768597	10	15,948	40,494.109	202.12122	136	2,182	169	20.646006	2.4244	1.220026	876	397	12.030303	1.908173	17.597128	10.390679	7.411931	5.199221	3.549548	2.031161	0.533246	0.280829	0.145332	0.076459	0.040799	0.02094	2,557.5334	254.15633	4.084929	6,480	0.842488	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	103.19945	0	0	16.166666	78	31	0	0	45	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	2,421.6343	2,438.0557	2,421.7151	3,291.0369	3,492.0276	1.660589	1.651753	1.660474	1.239676	1.170666	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	71.111115	0	1	4	0	0	0	33	37	29	29	5	5	1	1	53	-24	0.878788	-1.655173	0.172414	480.35278	0	480.35278	6.176333	141.55301	63.335697	20.421591	3.611739	6.982158	13.584602	0	14.433347	210.2543	-0.300915	22.352739	9.441768	11.530024	11.530024	78.387062	79.176308	19.093416	214.63728	27.097986	7.407086	0	0	0	1,009	6-[[2-(2-chlorophenyl)-5-(4-pyridazin-3-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-4-yl group, methyl group and p-[2-(piperidin-1-yl)ethyl]nitrilo group, respectively. It is a member of pyrazoles, a member of pyridines, a member of piperidines and a tertiary amino compound." }
O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2NC(=O)N(c2c1)CC)Cc1ccccc1	BACE_1011	null	6.376751	572.67462	2.5498	5	4	12	42	0	2	5	133.27	97.335999	156.7128	73.038002	1	1	0	0	1	1	0	1	1	1	0	0	0	1	0	1	1	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	0	2	7	0	0	11	2	0	3	5	2	0	0	0	1	0	1	1	0	0	0	0	1	1	1	3	1	0	0	0	0	0	0	0	0	0	0	0	8.1594	17.0056	0	0	41.702	2.4256	0	3.3077	11.6345	3.8288	0	0	0	5.0306	0	6.0197	4.8636	0	0	0	0	3.4154	3.2844	17.819	50.950401	8.0613	0	0	0	0	0	0	0	0	0	0	0	4.0797	2.4294	0	0	3.7911	1.2128	0	1.1026	2.3269	1.9144	0	0	0	5.0306	0	6.0197	4.8636	0	0	0	0	3.4154	3.2844	17.819	16.9835	8.0613	0	0	0	0	0	0	0	0	0	0	0	220	567	260	566	67	30.62981	1.938462	2.07359	0.180687	6,415	7.450639	37.17416	29	3.098158	0.204326	3,357.813	190.99547	239.46376	91.5	27,676	44,408	51.333332	14	29,244	74,656	305.4762	210	4,010	250	52.259617	6.766964	2.176661	1,245	575	13.690476	2.100907	24.007286	14.419347	10.629895	7.808972	5.15678	3.425962	0.571602	0.313464	0.166092	0.090802	0.049112	0.026558	5,539.7427	437.73428	5.83986	5,220	0.940392	8	4.666667	3.076389	2.342778	1.826667	1.35678	0.656321	0.631401	0.554383	0.361094	0.173913	0.072917	0.045916	0.035497	0.026095	0.018844	0.009796	0.010351	0.008529	0.005471	0.401858	34,157	102.47072	190.99547	128.04663	0	0	22.75	57	170	0	0	0	0	0	97	0	0	0	0	0	0	0	0	0	0	0	0	0	5,272.5771	5,278.5801	5,273.5825	6,812.7271	7,218.0737	1.490643	1.488944	1.490365	1.162725	1.098774	17	9	0.888889	1.229509	29.639254	20.371744	18.008076	15.509123	12.098322	9.063739	29.639254	20.371744	18.008076	15.509123	12.098322	8.440657	0.705697	0.442864	0.281376	0.180339	0.115222	0.07093	4.995713	432.50378	33.365784	16.015625	13.900646	12.723187	0.577012	0.346994	0.188541	0.106081	97.333336	0	2	3	0	0	0	42	46	26	27	5	4	0.8	1.25	50	-23	0.619048	-1.769231	0.153846	715.27356	1.780932	713.49261	71.930931	111.01847	128.18361	9.751966	7.349143	9.749552	8.59645	0	0	368.69345	33.944523	35.575756	25.164597	0	0	60.059982	55.885654	188.7937	224.38925	23.654478	10.035862	23.859961	0	33.90979	1,011	None	{ "generated_text": "The molecule is a guanidinium ion resulting from the protonation of the guanidino group of guanadrel. It is a conjugate acid of a guanadrel." }
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1	BACE_1012	null	6.368556	687.81677	3.4271	6	3	15	48	1	3	4	142.52	121.086	179.2794	80.994003	1	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	4	8	0	0	10	3	0	2	8	0	0	0	0	1	0	1	0	0	0	1	0	1	0	1	3	2	0	0	0	2	0	0	0	1	0	0	0	17.529301	18.7029	0	0	34.176701	3.884	0	3.198	13.4667	0	0	0	0	4.9152	0	5.894	0	0	0	6.8021	0	3.3705	0	17.922899	53.7939	16.7666	0	0	0	35.748402	0	0	0	-2.7585	0	0	0	4.3823	2.3379	0	0	3.4177	1.2947	0	1.599	1.6833	0	0	0	0	4.9152	0	5.894	0	0	0	6.8021	0	3.3705	0	17.922899	17.931299	8.3833	0	0	0	17.874201	0	0	0	-2.7585	0	0	0	244	691.02368	279	566.9231	74	32.709251	1.817035	1.976728	0.17485	9,269	8.217198	41.361057	29	3.295581	0.195554	507,084.28	226.69516	284.84152	105.66666	38,551	63,609	68.508682	16	39,439	106,603.84	386.20834	261	6,010	306	84.015137	6.89949	5.406524	1,547	741	15.4375	2.085938	28.085676	16.641455	13.176033	8.609904	6.006174	3.406475	0.585118	0.326303	0.185578	0.100115	0.055613	0.030415	8,258.333	434.8663	5.898196	1,296	0.978909	12.5	5.333334	3.8125	2.622222	2.145833	1.609796	0.862847	0.966238	0.70625	0.591164	0.245098	0.075117	0.05152	0.035921	0.028611	0.019395	0.010033	0.011929	0.008309	0.006795	0.485934	53,292	116.10488	226.69516	153.12221	0	0	27.777779	39	164	23	74	0	0	0	141	39	134	0	0	0	0	24	0	0	4	0	0	0	7,503.8379	7,642.0952	7,501.9678	10,299.119	10,907.937	1.778839	1.746578	1.779092	1.318047	1.249079	20	10	1	1.445965	35.096359	23.659691	22.642258	17.260521	14.172636	9.233954	34.846359	22.838575	21.337572	16.158058	13.156154	8.610828	0.725966	0.447815	0.300529	0.187884	0.121816	0.076882	5.314461	500.35742	41.142651	20.005087	17.646263	17.147131	0.582589	0.322704	0.165512	0.089277	120.63889	0	0	4	0	0	0	48	51	24	24	4	4	1	1	44	-20	0.5	-1.666667	0.166667	850.79291	1.780932	849.01196	93.428642	102.66863	119.10977	9.751966	21.871319	21.1099	0	0	35.550434	447.30228	28.171394	29.721617	42.329433	33.175568	11.863713	37.771442	84.382973	270.492	237.09621	35.244987	0	15.87979	0	24.663788	1,012	None	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-[(3,5-difluorophenyl)sulfonyl]-L-homocysteine with the amino group of (2S,3S)-2,3-dimethylpiperazine. It is a potent inhibitor of protein kinase C. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase C) inhibitor. It is a N-acylpiperazine, a sulfonamide, an organofluorine compound, a member of piperazines and a homocysteine derivative." }
O1c2c(cc(OCC(C)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1013	null	6.365523	331.40939	2.4046	4	0	3	24	0	1	3	77.150002	54.167999	90.945099	39.166	1	1	0	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	0	0	0	0	0	0	0	0	5	2	0	0	3	1	0	2	3	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	22.358999	4.7047	0	0	10.8555	2.1876	0	2.628	6.1686	0	1.0663	0	9.4897	0	0	0	0	0	0	6.7352	0	3.0271	0	0	16.637899	17.8027	0	0	0	0	0	0	0	0	0	0	0	4.4718	2.3523	0	0	3.6185	2.1876	0	1.314	2.0562	0	0.5332	0	9.4897	0	0	0	0	0	0	6.7352	0	3.0271	0	0	16.637899	8.9014	0	0	0	0	0	0	0	0	0	0	0	134	328	162	346	43	16.008053	1.73494	1.948388	0.249937	1,226	4.442029	22.582098	22	2.439798	0.214289	1,213.804	91.071426	110.46136	52.5	5,154	8,026	18.625	11	5,037	11,818	102.16666	70	772	86	29.018839	5.955431	2.284606	409	196	8.166667	1.263889	14.920137	8.243577	7.595794	4.355236	3.209477	2.184856	0.621672	0.317061	0.185263	0.080653	0.043371	0.022998	915.11426	63.622601	2.660247	175	0.951182	8.5	4	3.298611	2.422778	1.330556	0.698866	0.44533	0.224498	0.240633	0	0.326923	0.097561	0.076712	0.057685	0.032453	0.024099	0.024741	0.014031	0.020053	0	0.674257	4,111	56.647041	91.071426	70.404793	0	0	13.25	6	42	0	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	0	0	988.83929	989.70398	989.10901	1,426.4515	1,521.7556	2.275385	2.273486	2.274793	1.60723	1.511386	10	5	1	1.828137	17.698307	11.144301	11.624326	8.91028	7.341705	5.95162	17.698307	11.144301	11.624326	8.91028	7.341705	5.751636	0.737429	0.428627	0.28352	0.165005	0.099212	0.063907	3.290492	209.80527	18.781065	6.622249	5.497026	5.182203	0.612351	0.343546	0.18683	0.119699	54.166668	0	1	2	0	0	0	24	26	14	16	3	1	0.333333	3	31	-15	0.583333	-2.142857	0.071429	440.55481	0	440.55481	76.720573	15.043115	45.990231	19.503931	12.353073	10.130377	0	0	0	260.81351	19.503931	30.791382	9.706819	0.447259	0	20.611448	44.944439	216.64731	66.293556	20.071724	3.556777	7.98017	0	0	1,013	2'-amino-2,2,3'-trimethyl-6-(2-methylpropoxy)spiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole substituted at positions 2 and 4 by 2,4-diaminophenyl and 3-(dimethylamino)-2-methylpropoxy groups respectively. It is a member of pyrazoles, a member of pyridines, a diol and an aromatic ether." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)c1ccccc1)C	BACE_1014	null	6.356547	494.6257	3.6654	3	3	11	35	0	3	4	111.7	81.250999	131.8829	64.288002	1	1	0	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	1	3	0	0	14	3	0	1	4	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	3	0	0	0	0	0	0	0	0	1	0	0	0	3.3073	8.8254	0	0	49.750599	5.3214	0	1.1179	8.1556	0	0	0	0	5.2295	0	5.8672	0	0	0	0	0	2.8223	0	17.2353	50.090401	0	0	0	0	0	0	0	0	-2.9258	0	0	0	3.3073	2.9418	0	0	3.5536	1.7738	0	1.1179	2.0389	0	0	0	0	5.2295	0	5.8672	0	0	0	0	0	2.8223	0	17.2353	16.6968	0	0	0	0	0	0	0	0	-2.9258	0	0	0	182	433.02368	210	371.76923	52	25.136749	1.917808	2.050724	0.199455	3,905	6.563025	32.1008	24	2.90145	0.216393	848.8728	146.21765	188.6156	74.166664	16,817	25,625.385	37.232655	11	17,635	40,668.309	223.14285	157	2,315	142	46.515018	6.269914	5.39948	900	420	12	1.714286	20.04701	12.503093	9.729396	6.594193	4.728609	2.710494	0.572772	0.329029	0.183574	0.101449	0.056971	0.031888	3,446.6667	246.1992	5.325385	648	0.987086	7.5	3.833333	2.847222	1.959444	1.381944	1.062948	0.486076	0.428587	0.352515	0.26089	0.197368	0.076667	0.054754	0.03499	0.022655	0.018648	0.009531	0.009317	0.008198	0.006522	0.432129	18,530	81.78569	146.21765	113.29021	0	0	18.527779	18	67	17	0	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	0	0	3,111.134	3,206.6169	3,111.6189	4,101.0474	4,246.4458	1.714085	1.666789	1.713815	1.305836	1.25811	15	8	0.875	1.372799	25.088287	17.70302	17.037157	12.61073	10.726668	7.048818	24.838287	16.808681	15.687478	11.300113	9.860541	6.356336	0.709665	0.442334	0.29599	0.18226	0.118802	0.075671	4.503384	327.34482	28.506578	15.181894	13.221088	12.365252	0.582925	0.327602	0.177664	0.099653	82.305557	1	0	3	0	0	0	35	38	21	21	4	4	1	1	38	-17	0.6	-1.619048	0.190476	595.9873	6.230293	589.75702	34.666763	136.98862	102.3132	4.449362	4.126243	9.368727	0	0	0	304.07437	18.41943	17.938335	6.779002	33.795429	-0.87756	77.219978	49.710567	130.80443	203.94582	17.478146	0.230159	15.87979	0	24.663788	1,014	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of amidemet. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a amidemet." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C)ccc1F)N	BACE_1015	null	6.350665	367.32571	1.797	4	1	3	26	0	1	3	94.529999	77.001999	86.822098	38.376999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	1	0	0	5	0	0	2	4	0	2	0	1	0	0	1	0	0	0	1	1	0	1	0	1	1	0	0	0	3	0	0	0	0	0	0	0	6.6701	0.1935	0	0	13.0859	0	0	0.7773	2.7973	0	-4.077	0	8.4164	0	0	4.1494	0	0	0	5.254	5.3468	0	2.6942	0	14.5498	6.3978	0	0	0	52.350601	0	0	0	0	0	0	0	3.335	0.1935	0	0	2.6172	0	0	0.3887	0.6993	0	-2.0385	0	8.4164	0	0	4.1494	0	0	0	5.254	5.3468	0	2.6942	0	14.5498	6.3978	0	0	0	17.450199	0	0	0	0	0	0	0	142	498	170	447	45	17.394346	1.752809	1.95231	0.239771	1,638	5.04	24.655188	22	2.651047	0.226107	1,865.42	99.369339	125.25985	61	6,956	13,787	20.23077	11	7,005	27,001	126	89	962	98	56.686092	6.399704	4.749675	523	249	9.576923	1.411243	13.963239	7.592374	6.038775	4.14228	2.470861	1.460088	0.537048	0.271156	0.140437	0.073969	0.037437	0.018719	1,334.1666	85.879463	4.055456	180	0.813469	8.5	5.111111	2.972222	2.436667	0.888889	0.719274	0.480052	0.315933	0.265008	0.134278	0.303571	0.118863	0.066049	0.059431	0.022792	0.023202	0.018464	0.013164	0.012046	0.008392	0.637582	6,219	60.531414	99.369339	78.759598	0	0	16.5	60	57	0	98	0	0	0	9	0	35	0	0	0	0	0	0	0	12	0	0	0	1,290.7849	1,293.707	1,288.4415	1,802.017	1,959.3236	2.116388	2.112233	2.11932	1.5651	1.452105	12	6	1	1.673683	19.11252	12.12083	12.303467	9.94872	7.174271	5.796735	19.11252	12.12083	12.303467	9.94872	7.174271	5.410652	0.735097	0.432887	0.286127	0.177656	0.108701	0.074119	3.537976	225.04015	20.555035	7.682646	6.447375	6.073733	0.612912	0.360736	0.180242	0.105095	77	0	1	2	0	0	0	26	28	17	17	3	3	1	1	31	-14	0.653846	-1.647059	0.176471	398.53232	0	398.53232	48.835079	28.7836	79.81691	19.400335	12.353073	10.364537	40.736389	0	17.775217	140.46719	9.751966	32.578724	70.040283	11.530024	0	0	44.625713	96.314896	75.72567	47.324482	-5.536391	9.75903	7.691464	-1.273525	1,015	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-1-methylpyrazole-3-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of naphthalenes, an organofluorine compound, a tertiary amino compound and an aromatic ether." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nnn(c1)CC(C)(C)C	BACE_1016	null	6.346788	436.51859	2.4152	4	3	10	31	0	2	3	96.650002	77.000999	109.9037	49.513	1	1	0	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	4	0	0	4	2	0	1	4	0	2	0	0	1	0	1	0	0	0	0	2	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	0	18.811199	10.8437	0	0	12.0633	2.2013	0	1.2509	5.3472	0	3.6912	0	0	5.1547	0	5.5567	0	0	0	0	13.2698	0	3.9274	17.0774	15.9014	0	0	0	0	33.8293	0	0	0	0	0	0	0	4.7028	2.7109	0	0	3.0158	1.1006	0	1.2509	1.3368	0	1.8456	0	0	5.1547	0	5.5567	0	0	0	0	6.6349	0	3.9274	17.0774	15.9014	0	0	0	0	16.9146	0	0	0	0	0	0	0	164	449	188	409	42	20.572401	1.754717	1.94182	0.220474	2,998	6.447312	29.295664	23	2.906327	0.243657	9,855.417	119.85571	162.61375	69.5	12,477	21,068	32.035381	12	12,547	34,981	193.41936	138	1,718	125	47.414959	5.536315	2.353793	774	373	12.032258	1.841831	18.530018	10.608689	9.814174	5.414159	3.795362	2.497829	0.597743	0.321475	0.200289	0.098439	0.056647	0.030837	2,717.3333	147.5634	5.913378	90	0.964426	11	3.222222	2.854167	1.688333	1.240278	0.89229	0.781285	0.409218	0.264992	0.294164	0.333333	0.070048	0.067956	0.037519	0.028844	0.021763	0.017756	0.01106	0.009464	0.009489	0.597744	14,336	69.349075	119.85571	91.972076	0	0	18.25	42	63	0	98	0	0	0	5	0	30	0	0	0	0	0	0	0	4	0	0	0	2,571.0356	2,574.7961	2,569.3738	3,302.4424	3,517.6868	1.751589	1.74923	1.752328	1.378346	1.298885	15	8	0.875	1.511319	22.81119	14.454946	14.927924	9.696655	7.858148	5.888619	22.81119	14.454946	14.927924	9.218103	7.858148	5.39837	0.735845	0.438029	0.304652	0.177271	0.117286	0.072951	4.125256	267.30914	25.504347	11.841005	13.243766	9.741841	0.599987	0.305127	0.164099	0.093586	78.5	1	1	1	0	0	0	31	33	14	14	3	3	1	1	25	-11	0.451613	-1.571429	0.214286	573.8847	6.230293	567.65442	72.62014	29.578737	92.886002	15.371257	16.264536	11.360349	4.988153	0	35.550434	295.26508	18.41943	26.504679	35.550434	0	11.530024	44.535454	16.707212	242.75719	108.75773	28.290257	7.98017	8.188327	0	24.663788	1,016	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C	BACE_1017	null	6.346788	427.92709	2.4223	2	1	6	29	0	1	4	121.44	69.862999	112.9651	51.712002	1	1	0	0	1	1	0	1	1	0	1	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	2	2	0	0	7	1	0	2	6	0	1	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	8.9452	4.0786	0	0	22.425501	0.1042	0	1.0658	12.0148	0	1.0131	0	0	0	0	5.2376	4.284	0	0	7.1418	5.3593	0	0	0	0	0	0	14.4837	19.624901	0	0	2.4361	0	0	7.7459	0	0	4.4726	2.0393	0	0	3.2036	0.1042	0	0.5329	2.0025	0	1.0131	0	0	0	0	5.2376	4.284	0	0	7.1418	5.3593	0	0	0	0	0	0	14.4837	19.624901	0	0	2.4361	0	0	7.7459	0	0	158	381.04938	186	389.11111	44	20.977865	1.901639	2.061378	0.218333	2,213	5.450739	27.093344	24	2.66888	0.216952	691.93933	115.6151	145.32739	62.333332	9,668	15,034	22.625446	11	10,132	23,993.26	152.6207	107	1,323	99	31.33824	4.959842	2.837096	643	296	10.206897	1.386445	16.030151	9.225323	7.768849	4.930815	3.344217	2.260888	0.552764	0.288291	0.165295	0.08218	0.045192	0.023551	1,835.8286	156.97061	4.494747	875	0.864874	7.5	3.555556	2.277778	1.893889	1.316111	0.955918	0.536458	0.419249	0.250949	0.137431	0.234375	0.07565	0.051768	0.041171	0.028611	0.021243	0.013411	0.012331	0.008365	0.006544	0.486925	8,865	68.531555	115.6151	94.047081	0	0	14.861111	35	48	22	0	38	0	0	2	12	0	18	0	0	0	0	11	0	0	0	0	0	1,796.3517	1,821.2295	1,796.2009	2,211.6736	2,304.4331	1.741569	1.721669	1.741596	1.416537	1.358266	13	7	0.857143	1.425877	21.449202	14.609976	14.423276	11.233847	8.73222	7.849027	20.595648	13.821301	13.549576	10.415471	8.023677	6.028763	0.710195	0.431916	0.288289	0.173591	0.108428	0.070102	3.923709	264.73026	23.125431	9.840098	10.410482	7.846777	0.595484	0.333632	0.18383	0.111047	67.861115	0	2	2	0	0	0	29	32	20	22	4	2	0.5	2	42	-20	0.689655	-2	0.1	450.55612	25.13673	425.41937	54.396797	27.267641	113.44355	36.601162	21.269531	1.91697	0	0	0	195.66046	43.075066	24.347204	0	27.465082	0	35.487076	68.1063	126.72716	98.225113	17.087252	10.035862	0	0	0	1,017	None	{ "generated_text": "The molecule is the monocarboxylic acid anion formed from 4,5-dihydro-3-(1,3-thiazol-2-yl)-2,5-dimethyl-1,3-thiazole-4-carboxylic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It is a conjugate base of a 4,5-dihydro-3-(1,3-thiazol-2-yl)-2,5-dihydro-3-(1,3-thiazol-2-yl)-2,5-dimethyl-1,3-thiazole-4-carboxylic acid." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(OC)cc2)cc1	BACE_1018	null	6.346788	463.3371	1.3302	3	2	8	31	0	0	3	109.98	72.891998	114.8931	54.859001	1	1	0	0	1	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	2	2	0	0	7	0	0	3	5	2	0	0	0	0	0	3	0	0	0	0	0	0	1	0	2	1	0	0	0	0	0	0	0	0	2	0	0	6.8671	3.7649	0	0	23.493999	0	0	4.4671	7.7761	4.2534	0	0	0	0	0	15.0586	0	0	0	0	0	0	3.4419	0	29.839399	7.4877	0	0	0	0	0	0	0	0	15.404	0	0	3.4335	1.8825	0	0	3.3563	0	0	1.489	1.5552	2.1267	0	0	0	0	0	5.0195	0	0	0	0	0	0	3.4419	0	14.9197	7.4877	0	0	0	0	0	0	0	0	7.702	0	0	158	424.20987	182	423.22223	46	21.095648	1.805825	1.974874	0.217723	3,291	7.077419	29.866213	20	3.228908	0.273816	7,748.0513	117.50683	165.5325	68.166664	13,821	22,843	33.902184	11	14,092	38,072.863	212.32259	158	1,684	150	35.916889	5.374644	1.948714	951	453	14.612904	2.166493	16.960903	9.310697	6.799442	4.452094	2.903069	1.741938	0.547126	0.282142	0.147814	0.078107	0.041472	0.022333	2,800	152.05258	6.926599	174	0.846427	8	3.333333	2.604167	2.092778	0.934444	0.746168	0.442744	0.294289	0.2425	0.1556	0.242424	0.072464	0.056612	0.047563	0.02396	0.02407	0.014282	0.0109	0.008981	0.005985	0.501257	17,857	68.679779	117.50683	99.322678	0	0	17.083334	52	115	0	0	64	0	0	38	0	0	58	0	0	0	0	0	0	0	0	4	0	2,558.7241	2,589.084	2,558.5479	3,622.7053	3,886.3264	1.730192	1.714038	1.730183	1.22957	1.145393	19	10	0.9	1.35793	23.543242	15.33861	14.434772	11.097962	9.344879	6.781058	22.543242	14.761259	13.69319	10.434108	8.498818	5.913499	0.727201	0.447311	0.297678	0.183055	0.121412	0.081007	4.235118	260.14008	26.515368	12.567368	11.741118	10.749302	0.582028	0.327001	0.178989	0.101332	76.888885	0	1	2	0	0	0	31	33	15	17	3	1	0.333333	3	33	-16	0.483871	-2.133333	0.066667	514.46118	10.525093	503.9361	65.413689	51.479984	117.37054	20.673861	4.301667	13.58349	4.298225	0	0	237.33972	9.45105	35.876671	23.825397	6.521303	0	53.814152	54.12624	100.85432	149.88213	30.107586	0	15.96034	0	34.041992	1,018	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of monocarboxymethyl-N-(2,6-dichlorobenzoyl)-2-[(2,6-dimethoxyphenyl)carbamoyl]-1,3-diazepane. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a monocarboxymethyl-N-(2,6-dichlorobenzoyl)-2-[(2,6-dimethoxyphenyl)carbamoyl]-1,3-diazepane." }
O1c2c(cc(cc2)-c2ccccc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1019	null	6.341989	335.3996	2.7476	3	0	1	25	0	1	4	67.919998	55.501999	95.8741	44.112999	1	1	0	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	0	8	0	0	2	4	0	2	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	12.7633	2.2054	0	0	28.534901	0	0	2.5508	8.5424	0	0.9988	0	9.4279	0	0	0	0	0	0	6.6762	0	2.9858	0	0	16.5299	8.8877	0	0	0	0	0	0	0	0	0	0	0	4.2544	2.2054	0	0	3.5669	0	0	1.2754	2.1356	0	0.4994	0	9.4279	0	0	0	0	0	0	6.6762	0	2.9858	0	0	16.5299	8.8877	0	0	0	0	0	0	0	0	0	0	0	144	338	177	374	47	18.087494	1.875	2.061636	0.235131	1,326	4.42	23.305948	25	2.428493	0.203279	539.61841	98.678574	116.10381	53.5	5,858	9,231	18.016001	11	6,057	14,713	106.08	73	827	84	24.795597	6.066656	2.263187	441	203	8.12	1.1744	14.614183	8.348513	7.309941	4.90756	3.687856	2.33313	0.584567	0.298161	0.166135	0.080452	0.043903	0.022652	919.41907	90.503975	2.454909	1,050	0.894484	7.5	4.222222	3.361111	2.173889	1.490278	0.69805	0.446216	0.279935	0.129066	0.049383	0.267857	0.09596	0.071513	0.048309	0.034658	0.021153	0.018592	0.013997	0.010756	0.012346	0.582794	4,382	61.190189	98.678574	73.568344	0	0	12.75	6	24	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	1,053.238	1,053.8564	1,053.3822	1,281.955	1,335.696	2.013486	2.012377	2.013222	1.674888	1.613103	10	5	1	1.602908	17.819626	11.822934	11.945272	10.006471	8.489629	6.283567	17.819626	11.822934	11.945272	10.006471	8.489629	6.083582	0.712785	0.422248	0.271483	0.16404	0.101067	0.062077	3.445447	231.81586	18.367348	6.557851	5.258488	4.818013	0.610238	0.362469	0.202928	0.121891	55.5	0	1	3	0	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	401.70239	0	401.70239	50.678848	57.943104	45.990231	9.751966	16.265728	5.065188	0	0	0	216.00732	9.751966	30.791382	9.706819	0.447259	0	51.479984	41.684097	139.94521	86.286995	20.071724	3.556777	7.98017	0	0	1,019	2'-amino-2,2,3'-trimethyl-6-phenylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "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 cyclohexyl, p-tert-butylphenyl, and amino groups, respectively. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a tertiary amino compound, a cycloalkene, a conazole fungicide and a triazole fungicide." }