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israel
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test123

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train · 1.21k rows

smiles stringlengths 17 198	CID stringlengths 6 9	Class int64 0 1	Unnamed: 3 float64	pIC50 float64 2.7 10.5	MW float64 138 1.35k	AlogP float64 -3.95 7.62	HBA int64 0 12	HBD int64 0 15	RB int64 0 40	HeavyAtomCount int64 10 97	ChiralCenterCount int64 0 10	ChiralCenterCountAllPossible int64 0 12	RingCount int64 0 7	PSA float64 16.6 525	Estate float64 23.3 275	MR float64 39.2 336	Polar float64 19.7 148	sCH3_Key int64 0 1	ssCH2_Key int64 0 1	tCH_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	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sCH3_Cnt int64 0 11	ssCH2_Cnt int64 0 25	tCH_Cnt int64 0 1	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	ddssS_Cnt int64 0 2	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sCH3_Sum float64 0 51.2	ssCH2_Sum float64 -0.74 82.7	tCH_Sum int64 0 8	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	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sBr_Sum int64 0 5	sCH3_Avg float64 0 5.39	ssCH2_Avg float64 -0.37 3.62	tCH_Avg int64 0 8	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	ddssS_Avg float64 -3.78 0	sCl_Avg float64 0 8.41	sBr_Avg int64 0 5	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	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 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 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 Cl..Cl (STD(Cl Cl)) int64 0 4	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 64.4k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39	Topological diameter (TD) int64 5 41	Topological radius (TR) int64 3 21	Petitjean 2D shape (PJ2DS) float64 0.67 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8	Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8	Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4	Solvation connectivity index chi-3 (SCIX3) float64 2.83 32	Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8	Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5	Connectivity index chi-0 (CIX0) float64 7.4 71.8	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8	Connectivity index chi-2 (CIX2) float64 3.91 42.4	Connectivity index chi-3 (CIX3) float64 2.83 32	Connectivity index chi-4 (CIX4) float64 2.03 23.8	Connectivity index chi-5 (CIX5) float64 1.18 17.9	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 8.3	reciprocal distance square Randic-type index (RDSR) float64 46 1.25k	1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8	3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2	Kier flexibility (KF) float64 2.2 40.5	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 269	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 4 (RNGCNT4) int64 0 1	Ring Count 5 (RNGCNT5) int64 0 3	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 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
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C	BACE_138	0	null	6.21467	404.9534	2.6467	0	1	7	27	1	1	3	94.370003	60.695999	106.0087	49.141998	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	1	0	3	4	0	5	1	0	2	5	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	1	0	14.7121	10.8369	0	18.2279	0.5441	0	2.4513	12.5672	0	1.9776	0	0	0	0	5.9112	0	0	0	0	0	0	0	0	0	0	0	14.9585	20.187099	0	0	2.8105	0	7.9451	0	4.904	2.7092	0	3.6456	0.5441	0	1.2257	2.5134	0	1.9776	0	0	0	0	5.9112	0	0	0	0	0	0	0	0	0	0	0	14.9585	20.187099	0	0	2.8105	0	7.9451	0	142	306.04938	165	308.11111	41	18.492958	1.810056	1.983622	0.23254	1,830	5.213675	25.470007	20	2.607696	0.222751	952.19324	103.08121	132.05713	57.333332	7,707	10,978.556	20.90535	10	7,738	15,282.259	135.55556	95	1,095	106	27.755432	4.86361	2.766813	569	271	10.037037	1.300412	15.895238	9.240938	7.754474	4.811928	3.461355	2.244247	0.588713	0.318653	0.18463	0.092537	0.052445	0.028053	1,539.3715	95.546425	4.155934	175	0.955959	7.5	3.333333	2.319444	1.928889	1.371667	0.929841	0.505208	0.363308	0.192199	0.128556	0.258621	0.079365	0.056572	0.047046	0.032659	0.022139	0.014435	0.012528	0.007688	0.009889	0.531052	7,028	61.753803	103.08121	86.840225	13.861111	2	16	12	0	12	0	2	12	0	18	0	0	11	0	0	0	1,514.3789	1,537.3347	1,514.2094	1,855.1196	1,928.5723	2.010816	1.985824	2.010891	1.634843	1.568947	13	7	0.857143	1.668113	20.457638	13.5755	13.263639	10.005338	8.0984	6.727923	19.604084	12.786825	12.389939	9.168234	7.411483	5.461437	0.726077	0.440925	0.294999	0.176312	0.112295	0.072819	3.689742	231.79292	22.636854	9.841921	9.537042	8.251486	0.588051	0.326065	0.179255	0.109999	61.194443	0	0	1	2	0	27	29	15	17	3	1	0.333333	3	33	-16	0.555556	-2.133333	0.066667	479.98553	45.483215	434.50232	74.3965	18.687643	74.82386	29.859243	7.938765	1.91697	0	0	0	272.36255	43.075066	0	12.023616	15.935058	0	41.662163	56.764778	212.96925	73.387802	10.035862	-5.251353	0	7.05139	12.331894	138	None	{ "generated_text": "The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-cyclohexyl-L-proline; major species at pH 7.3. It is a tautomer of a L-cyclohexyl-L-proline." }
s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N	BACE_139	0	null	6.200659	414.50281	1.2986	4	0	4	30	1	1	5	116.13	60.585999	115.8388	57.080002	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	2	0	0	11	0	0	1	8	0	1	0	1	0	0	0	0	0	0	0	3	0	0	0	0	1	0	0	0	0	0	1	0	0	0	7.6837	0	0	38.768501	0	0	2.3207	18.017099	0	0.9543	0	9.9631	0	0	0	0	0	0	0	17.471399	0	0	0	0	7.7315	0	0	0	0	0	2.7923	0	0	0	3.8418	0	0	3.5244	0	0	2.3207	2.2521	0	0.9543	0	9.9631	0	0	0	0	0	0	0	5.8238	0	0	0	0	7.7315	0	0	0	0	0	2.7923	0	0	0	168	397.44446	207	435.33334	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	63.5	9,902	15,697.667	26.200001	11	10,530	26,122	148.26666	95	1,598	128	19.765989	2.420231	1.885653	647	293	9.766666	1.315556	16.58634	9.50939	7.135749	5.3645	3.759845	2.460835	0.552878	0.279688	0.142715	0.073486	0.038761	0.019225	1,651.4584	179.53883	2.969337	5,184	0.839064	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	94.955818	14.694445	60	44	25	0	0	0	0	7	0	0	0	0	0	0	0	0	1,668.6666	1,712.5599	1,668.7834	1,943.724	1,975.9382	1.866056	1.818279	1.865952	1.63605	1.618161	13	7	0.857143	1.411177	21.07052	15.021607	13.974527	12.672841	10.651738	8.783077	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	22.300041	9.395697	7.5202	6.984148	0.585617	0.361417	0.209661	0.126924	63.083332	0	0	2	3	0	30	34	26	27	5	4	0.8	1.25	50	-23	0.866667	-1.769231	0.153846	440.25037	5.244615	435.00577	40.811985	62.533512	103.85362	31.595757	9.205164	18.328981	6.14439	0	0	167.77696	9.751966	0	46.422962	0	15.935058	25.739992	54.877003	74.658592	149.34592	45.542618	4.699446	0	0.944924	12.331894	139	None	{ "generated_text": "The molecule is an organic cation that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of an acridine half-mustard." }
Clc1ccccc1-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccc(Oc2ccc(cc2)C(=O)C)cc1	BACE_140	0	null	6.154902	487.95749	3.6294	3	0	8	35	0	0	4	111.94	79.947998	131.1274	65.358002	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	1	0	1	1	0	14	0	0	3	8	0	0	0	1	0	0	1	0	0	0	0	0	0	1	0	2	1	0	0	0	0	0	0	0	1	0	3.4694	1.6143	0	47.0676	0	0	4.3069	14.9827	0	0	0	9.3445	0	0	4.8941	0	0	0	0	0	0	3.5122	0	30.319099	7.9235	0	0	0	0	0	0	0	8.0309	0	3.4694	1.6143	0	3.362	0	0	1.4356	1.8728	0	0	0	9.3445	0	0	4.8941	0	0	0	0	0	0	3.5122	0	15.1596	7.9235	0	0	0	0	0	0	0	8.0309	0	182	474.60495	212	497.11111	54	24.96685	1.891892	2.040793	0.200133	4,150	6.97479	32.42049	24	3.095185	0.234958	2,623.5403	145.0005	190.55853	75.333336	17,627	29,386.445	44.318367	12	18,217	50,178.109	237.14285	165	2,525	193	35.187866	5.509335	2.023412	1,009	475	13.571428	2.179592	18.994635	10.830592	7.880327	5.362578	3.576658	2.049311	0.542704	0.285016	0.148685	0.078861	0.042078	0.021127	3,252.5334	232.33205	4.885572	1,080	0.855047	7.5	4	2.472222	1.796667	1.337778	0.943583	0.70231	0.52129	0.278758	0.237939	0.197368	0.075472	0.045782	0.033272	0.025241	0.018872	0.013771	0.011584	0.007148	0.008498	0.428509	21,619	81.883293	145.0005	107.5451	18.416666	19	111	0	0	29	0	30	0	0	33	0	0	0	0	0	0	3,075.6428	3,093.3452	3,075.8433	4,180.8398	4,427.9409	1.77578	1.76764	1.77561	1.316972	1.244867	17	9	0.888889	1.315606	25.449018	17.101246	15.877054	12.565508	10.281793	7.097117	24.949018	16.812571	15.506263	12.207094	9.9728	6.543802	0.712829	0.442436	0.292571	0.179516	0.117327	0.071128	4.502265	326.88931	28.463577	13.496382	12.239414	10.975866	0.582653	0.327574	0.175889	0.096091	83.944443	0	0	1	3	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	548.35345	10.525093	537.82837	46.096462	120.11996	104.28157	9.499695	5.969287	12.047346	8.59645	0	0	241.74268	9.198779	35.876671	23.378139	6.521303	0	69.80706	89.196991	43.401394	193.19	30.107586	5.653355	7.98017	0	34.041992	140	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is a conjugate acid of an AZD1979." }
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C	BACE_141	0	null	6.124939	396.87	2.9699	4	1	5	28	1	1	4	81.989998	60.362999	105.4941	49.702999	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	1	0	0	0	1	0	1	0	0	0	0	0	0	1	0	2	2	0	8	1	0	2	5	0	1	0	0	0	0	1	0	0	0	0	2	0	0	0	1	0	1	0	0	0	0	0	0	1	0	10.0698	5.2868	0	29.244699	1.1777	0	2.8976	11.3436	0	2.0326	0	0	0	0	6.2275	0	0	0	0	10.4789	0	0	0	13.2408	0	5.8559	0	0	0	0	0	0	7.9429	0	5.0349	2.6434	0	3.6556	1.1777	0	1.4488	2.2687	0	2.0326	0	0	0	0	6.2275	0	0	0	0	5.2395	0	0	0	13.2408	0	5.8559	0	0	0	0	0	0	7.9429	0	152	373.60495	177	400.11111	42	20.572401	1.942197	2.084916	0.220474	1,959	5.18254	26.157619	23	2.520244	0.211202	221.01131	110.31443	137.83768	60.333332	8,573	13,633.333	22.005102	10	8,974	21,928	139.92857	96	1,230	96	23.88796	4.473183	2.357429	572	264	9.428572	1.183674	15.699254	9.145601	7.667259	4.768404	3.503264	2.138477	0.560688	0.295019	0.170384	0.08515	0.04799	0.024866	1,570.0333	138.80244	3.531286	1,050	0.885058	7.5	2.888889	2.159722	1.93	1.076389	0.816463	0.614619	0.4863	0.214684	0.122949	0.241935	0.064198	0.051422	0.047073	0.025032	0.01701	0.013658	0.012158	0.008257	0.010246	0.480743	7,353	65.840019	110.31443	86.675224	14.416667	20	30	0	0	30	0	2	0	0	21	0	0	0	0	0	0	1,547.7734	1,561.287	1,547.6614	1,986.8805	2,099.6003	1.841275	1.82939	1.84126	1.430907	1.352878	12	6	1	1.467897	20.225405	13.682455	13.496772	10.169022	8.453395	6.324926	19.725405	13.39378	13.088524	9.906833	8.218687	5.713555	0.704479	0.432057	0.290856	0.176908	0.112585	0.070538	3.864497	252.7659	21.678993	9.300359	9.88455	7.200801	0.591879	0.322707	0.178915	0.109617	62.861111	0	0	1	3	0	28	31	21	22	4	3	0.75	1.333333	41	-19	0.75	-1.809524	0.142857	444.21179	16.050026	428.16177	34.504681	70.167625	76.001106	10.805411	7.650058	1.91697	0	0	0	243.16592	20.247179	17.938335	12.023616	0	11.871808	69.80706	42.526878	136.58713	99.412239	10.035862	-5.251353	0	16.681131	12.331894	141	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+)." }
Clc1cc(cc(Cl)c1NC(=O)C)C\N=C(\NC(=O)Cn1c2c(cccc2)cc1)/N	BACE_144	0	null	5.995678	432.30319	3.029	3	1	6	29	0	0	3	101.51	72.224998	110.3299	51.939999	1	1	0	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	1	0	1	2	0	8	0	0	3	4	2	0	0	1	0	0	2	0	0	0	1	0	0	1	0	2	0	0	0	0	0	0	0	0	2	0	3.2233	3.0176	0	26.0623	0	0	2.7395	5.1592	4.1271	0	0	9.1748	0	0	8.6131	0	0	0	6.1257	0	0	3.2663	0	29.118799	0	0	0	0	0	0	0	0	15.0171	0	3.2233	1.5088	0	3.2578	0	0	0.9132	1.2898	2.0636	0	0	9.1748	0	0	4.3066	0	0	0	6.1257	0	0	3.2663	0	14.5594	0	0	0	0	0	0	0	0	7.5085	0	148	389.20987	170	393.22223	42	19.997036	1.831579	1.992824	0.223623	2,705	6.662561	28.212637	19	3.112147	0.274854	3,578.9954	107.15066	151.13478	63.166668	11,485	18,757.777	29.574316	10	11,798	31,077.975	186.55173	139	1,379	117	33.289074	5.256226	1.954006	817	386	13.310345	2.023781	15.577219	8.723922	6.367751	4.096564	2.694837	1.565697	0.537146	0.281417	0.148087	0.077294	0.041459	0.022367	2,329.7585	134.95685	6.617682	174	0.844251	7	3.111111	2.416667	1.781667	0.736389	0.651429	0.380244	0.253472	0.2025	0.122543	0.225806	0.072351	0.05754	0.044542	0.02104	0.023265	0.013112	0.010561	0.008437	0.005328	0.476655	13,805	63.673237	107.15066	92.616211	15.583333	52	66	0	0	64	0	12	0	0	28	0	0	0	0	0	4	2,035.1456	2,062.8582	2,034.8472	2,817.2891	3,012.5242	1.792781	1.773468	1.792892	1.298035	1.212714	17	9	0.888889	1.356763	21.965891	14.406758	13.631903	10.338654	8.852269	6.272784	20.965891	13.829408	12.890321	9.674799	8.006208	5.405226	0.722962	0.44611	0.299775	0.182543	0.123172	0.083157	4.091734	237.32265	24.552155	11.681199	11.371198	9.889607	0.581938	0.323662	0.18094	0.100813	72.222221	0	0	1	2	0	29	31	15	17	3	1	0.333333	3	33	-16	0.517241	-2.133333	0.066667	464.04807	0	464.04807	48.269005	60.059982	102.74261	10.921895	14.008485	8.518303	4.298225	0	0	215.22955	-0.300915	58.436535	13.042606	0	0	79.554146	38.922573	58.113132	150.79799	40.143448	9.378205	15.96034	0	0	144	N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-2-indol-1-ylacetamide	{ "generated_text": "The molecule is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-dimethylpyrrole. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organochlorine compound, a nitrile and an olefinic compound. It derives from a 3-methyleneoxindole." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(C1)C(=O)c1ccccc1	BACE_145	0	null	5.939302	621.73712	3.799	4	3	12	45	3	3	4	106.56	112.169	168.1162	76.471001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	3	8	0	11	3	0	3	7	0	0	0	0	1	0	1	0	0	0	0	0	2	0	1	3	0	0	0	0	2	0	0	0	0	0	13.9915	21.2027	0	36.892101	3.3333	0	3.9612	11.0923	0	0	0	0	5.0106	0	5.9518	0	0	0	0	0	8.2824	0	18.387199	54.586899	0	0	0	0	35.811798	0	0	0	0	0	4.6638	2.6503	0	3.3538	1.1111	0	1.3204	1.5846	0	0	0	0	5.0106	0	5.9518	0	0	0	0	0	4.1412	0	18.387199	18.195601	0	0	0	0	17.905899	0	0	0	0	0	228	627	264	576	72	31.035275	1.836735	1.993063	0.179503	7,658	7.735354	39.174797	27	3.222098	0.197234	151,497.06	209.61317	261.4176	99	31,970	52,516	58.112591	15	32,744	87,358	340.35556	225	5,191	255	74.976601	6.70229	2.511886	1,373	656	14.577778	2.031605	26.139423	15.616632	11.737708	8.013711	5.9249	3.348594	0.580876	0.325347	0.177844	0.095401	0.055373	0.030442	6,711.3335	376.22021	5.712488	1,296	0.97604	10	4.888889	4.0625	2.56	1.770833	1.320816	0.996528	0.822373	0.54375	0.533211	0.208333	0.074074	0.056424	0.034595	0.022998	0.016934	0.012614	0.01041	0.007348	0.007617	0.443729	41,956	109.31943	209.61317	135.57539	25.5	39	96	0	70	0	0	48	0	76	0	0	0	0	0	4	0	6,580.1191	6,587.981	6,578.0532	8,203.5342	8,662.5244	1.680605	1.678708	1.680937	1.357687	1.288669	19	10	0.9	1.450742	32.509495	21.586958	19.324318	15.592744	12.983101	8.489714	32.509495	21.586958	19.324318	15.592744	12.983101	8.489714	0.722433	0.449728	0.292793	0.185628	0.121337	0.077179	5.062703	464.54776	37.696796	18.591265	14.897297	15.574025	0.574392	0.335262	0.184694	0.100724	112.16666	0	0	0	4	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	803.4267	1.780932	801.64575	88.162811	111.01847	119.77737	0	12.365154	11.360349	0	0	35.550434	425.19211	18.41943	53.815006	43.739349	0	0	46.35144	88.436226	291.55399	182.20261	22.982132	0	31.262718	0	24.663788	145	1-N-[(1S,2S)-1-[(2R)-4-benzoylpiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of amorolfine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a conjugate acid of an amorolfine." }
S(Oc1cc(cc(OCC(=O)NCCCCC[NH3+])c1)C(=O)N[C@H](C)c1ccc(F)cc1)(=O)(=O)Cc1ccccc1	BACE_147	0	null	5.853872	572.66809	2.6547	4	3	15	40	1	2	3	146.82001	103.086	148.0045	69.363998	1	1	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	1	0	0	1	0	0	1	7	0	12	1	0	2	6	0	0	1	0	0	0	2	0	0	0	0	0	0	0	0	4	2	0	0	0	1	0	0	1	0	0	4.2051	17.299601	0	37.528801	1.0144	0	1.8668	8.4748	0	0	7.9049	0	0	0	10.7095	0	0	0	0	0	0	0	0	65.483498	15.9299	0	0	0	16.3603	0	0	-3.449	0	0	4.2051	2.4714	0	3.1274	1.0144	0	0.9334	1.4125	0	0	7.9049	0	0	0	5.3547	0	0	0	0	0	0	0	0	16.370899	7.9649	0	0	0	16.3603	0	0	-3.449	0	0	196	575.02368	218	456.07693	55	27.21619	1.839081	1.974677	0.191684	6,180	7.923077	36.421345	21	3.354348	0.229519	9,883.1396	167.94789	228.25079	87.666664	25,446	42,446.539	60.299999	11	25,688	70,779.539	309	210	3,960	286	67.482414	6.101807	5.869135	1,264	612	15.3	2.265	22.696968	13.589642	9.838497	6.302976	4.193728	2.234996	0.567424	0.323563	0.175687	0.098484	0.053085	0.027937	5,522.3335	234.02875	5.012272	216	0.970689	9.5	3.555556	2.625	2.146667	1.493056	1.016327	0.696181	0.640464	0.368125	0.37588	0.22619	0.063492	0.047727	0.03903	0.026194	0.017523	0.012003	0.011236	0.006347	0.007092	0.449743	35,140	90.351891	167.94789	129.32423	23.277779	28	146	28	40	0	0	82	22	70	0	0	12	0	0	0	0	4,683.6235	4,957.729	4,683.2925	7,179.7715	7,384.0928	2.058926	1.937913	2.058891	1.333815	1.300142	20	10	1	1.546176	29.209608	20.000553	18.657598	13.46911	11.116595	7.350164	28.959608	19.146999	17.371368	12.62785	10.108059	6.545814	0.72399	0.455881	0.310203	0.19731	0.12795	0.081823	4.958147	365.28394	34.925987	18.295786	18.000225	15.974959	0.569286	0.303151	0.154241	0.086091	102.63889	0	0	0	3	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	698.59204	7.06141	691.53064	66.767616	103.59071	142.41115	18.206924	7.650058	15.810551	0	0	17.775217	326.37982	16.813375	42.655674	33.009178	33.795429	0	60.059982	63.266308	138.25075	217.37453	40.068768	0	16.30238	0	36.995682	147	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of N(1),N(8)-bis(sulfooxy)-N-[(1-fluoroethyl)sulfonyl]-N-[(1-fluoroethyl)sulfonyl]-L-homocysteine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(sulfooxy)-N-[(1-fluoroethyl)sulfonyl]-N-[(1-fluoroethyl)sulfonyl]-L-homocysteine." }
O=C1N(C)C(=N[C@@]1(C12CC3CC(C1)CC(C2)C3)c1ccccc1)N	BACE_148	0	null	5.815309	323.43201	3.2568	2	0	2	24	4	5	5	58.689999	48.5	92.507004	40.014	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	6	0	5	3	0	2	1	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	4.0858	20.5296	0	19.2875	8.0838	0	3.3084	2.6529	0	2.2557	0	9.9466	0	0	0	0	0	0	7.4532	0	3.3588	0	0	17.749399	0	0	0	0	0	0	0	0	0	0	4.0858	3.4216	0	3.8575	2.6946	0	1.6542	2.6529	0	1.1278	0	9.9466	0	0	0	0	0	0	7.4532	0	3.3588	0	0	17.749399	0	0	0	0	0	0	0	0	0	0	146	272	187	307	49	18.780642	2.028169	2.186991	0.230752	1,067	3.865942	21.964235	28	2.099484	0.181141	52.507141	97.603569	107.27863	50.5	4,961	6,889	13.166667	11	5,311	10,010	88.916664	57	766	66	21.515614	6.485095	2.052477	347	153	6.375	0.90625	14.241468	9.230019	8.608493	7.237351	6.614144	4.171105	0.593395	0.329644	0.1913	0.104889	0.064845	0.033911	755	101.08965	1.929396	3,840	0.988931	7	4	3.666667	1.620556	1.108333	0.850794	0.305556	0	0	0	0.25	0.088889	0.07483	0.033762	0.022619	0.022994	0.017974	0	0	0	0.511068	3,033	61.685715	97.603569	71.1045	11.25	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	946.33929	946.79761	946.41327	1,059.1129	1,089.2369	1.773217	1.772404	1.773087	1.602103	1.563359	8	4	1	1.588542	16.526733	11.539261	11.402386	10.517804	9.563667	6.645117	16.526733	11.539261	11.402386	10.517804	9.563667	6.445133	0.688614	0.412116	0.253386	0.152432	0.093761	0.05462	3.359965	237.58789	16.193878	5.497284	4.233236	3.709264	0.610218	0.384456	0.230655	0.137498	48.5	0	0	1	4	0	24	28	21	25	5	1	0.2	5	49	-24	0.875	-2.285714	0.047619	396.67465	0	396.67465	48.093208	29.815197	45.990231	0	12.353073	0	0	0	0	260.42294	0	30.791382	9.706819	0.447259	0	42.899986	25.121426	202.28833	53.810783	20.071724	3.556777	7.98017	0	0	148	(5S)-5-(1-adamantyl)-2-amino-3-methyl-5-phenylimidazol-4-one	{ "generated_text": "The molecule is a spirocyclic tetrapyrrole that consists of 1,3,5,7,8-hexahydro-2H-pyrrolo[3,2,1-ij]quinoline having a cyclopropyl(methyl)nitrilo group attached at position 4 and a methyl group attached to the nitrogen. It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes). It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a spiro compound and a member of pyrroles." }
S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1	BACE_150	0	null	5.744728	572.77899	3.5461	4	4	15	40	3	4	3	137.56	94.084	156.0986	69.800003	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	1	0	0	2	11	0	9	4	0	2	3	0	0	0	0	1	0	2	0	0	0	0	0	0	0	1	4	0	0	0	0	0	0	0	1	0	0	9.6702	32.851601	0	33.376301	6.4023	0	3.1598	6.3701	0	0	0	0	5.0995	0	12.4865	0	0	0	0	0	0	0	18.087	71.529999	0	0	0	0	0	0	0	-2.6078	0	0	4.8351	2.9865	0	3.7085	1.6006	0	1.5799	2.1234	0	0	0	0	5.0995	0	6.2432	0	0	0	0	0	0	0	18.087	17.8825	0	0	0	0	0	0	0	-2.6078	0	0	196	453.02368	221	364.76923	58	27.21619	1.839081	1.974677	0.191684	6,119	7.844872	36.336086	21	3.364106	0.228153	11,280.821	169.37184	228.02739	85.166664	25,309	36,784.539	54.244999	11	25,676	53,820.152	305.95001	205	4,038	256	60.011028	6.278004	5.263838	1,299	628	15.7	2.3	24.148392	15.291346	11.766439	8.305823	5.605077	3.202832	0.60371	0.36408	0.210115	0.123968	0.072793	0.040542	5,628.8335	238.54207	6.611137	216	1.092239	8.5	4.666667	2.375	2.102222	1.659722	0.77551	0.673611	0.674225	0.4525	0.318131	0.202381	0.083333	0.040948	0.038222	0.027209	0.012508	0.012029	0.011829	0.007802	0.006002	0.436261	34,729	91.123039	169.37184	127.35807	22.027779	14	99	26	0	0	0	78	27	0	0	0	0	0	0	0	0	5,096.9985	5,356.8232	5,097.6011	6,569.7188	6,736.0195	1.84472	1.761266	1.844495	1.434105	1.396023	21	11	0.909091	1.542626	29.209608	20.011824	18.354456	14.4623	10.671669	7.270433	28.959608	19.190708	17.03104	13.368063	9.797694	6.44909	0.72399	0.456922	0.304126	0.199523	0.127243	0.081634	4.900569	367.91046	34.984154	18.340942	16.242056	16.041058	0.570744	0.321185	0.155997	0.088147	93.638885	0	0	0	3	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	771.24017	1.780932	769.45923	87.666359	91.642281	138.26758	0	5.003803	1.16258	0	0	0	447.49756	18.41943	42.655674	40.574432	0	0	84.032516	56.20438	310.37595	133.8788	36.25526	0.319971	15.87979	7.98017	24.663788	150	[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[(3-pentylsulfonylbenzoyl)amino]-4-phenylbutyl]azanium	{ "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." }
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C)c1cc(F)ccc1	BACE_151	0	null	5.619789	462.60049	1.6393	2	0	5	32	3	4	4	62.669998	74.167999	122.3563	55.917999	1	1	0	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	4	5	0	8	2	0	0	4	0	1	0	0	0	0	0	0	0	1	0	0	2	0	0	2	1	0	0	0	1	0	0	1	0	0	18.6999	14.9476	0	29.145901	4.2055	0	0	8.2651	0	1.2141	0	0	0	0	0	0	0	4	0	0	7.1248	0	0	34.954399	9.1389	0	0	0	17.6738	0	0	-2.8889	0	0	4.675	2.9895	0	3.6432	2.1028	0	0	2.0663	0	1.2141	0	0	0	0	0	0	0	4	0	0	3.5624	0	0	17.4772	9.1389	0	0	0	17.6738	0	0	-2.8889	0	0	176	417.02368	211	339.38461	56	22.364161	1.828571	2.011499	0.211458	2,980	6.008065	29.589031	27	2.91341	0.221132	3,595.3389	133.93365	166.54547	68.666664	12,741	19,583.309	32.890625	13	13,124	30,776.154	186.25	133	1,704	146	42.796234	6.302513	5.528206	806	377	11.78125	1.822266	19.513279	11.742298	10.176298	7.334466	5.713426	3.837912	0.60979	0.335494	0.192006	0.104778	0.060141	0.03489	2,254.6001	175.48935	4.282706	1,080	1.006483	10	4.444445	4.361111	2.588889	1.590556	1.161723	0.497414	0.494095	0.220633	0.254978	0.285714	0.083857	0.077877	0.04623	0.028919	0.023234	0.01463	0.01647	0.007117	0.009807	0.584049	13,520	77.745529	133.93365	102.85963	17.277779	11	44	7	18	0	0	24	12	25	0	0	5	0	0	0	0	2,403.1235	2,476.1348	2,402.5359	3,407.1165	3,571.5684	1.748342	1.694976	1.748562	1.249007	1.193863	15	8	0.875	1.423914	23.345648	15.892503	16.355095	13.128804	11.299265	8.219456	23.095648	15.103827	15.04251	11.770988	10.161681	6.91272	0.721739	0.431538	0.283821	0.168157	0.106965	0.065835	4.072522	307.15607	25.531593	10.201632	8.564182	8.139497	0.601323	0.342708	0.190909	0.110008	73.722221	0	0	1	3	0	32	35	22	23	4	3	0.75	1.333333	43	-20	0.6875	-1.818182	0.136364	574.90509	-3.499548	578.40466	68.337051	65.761696	46.127323	9.751966	2.646255	15.429726	0	0	17.775217	349.07587	6.252418	0	17.775217	33.433266	-0.619862	25.739992	73.817162	232.2424	159.70303	11.856507	0	2.37307	0	12.331894	151	(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-2lambda6-thia-1,3-diaza-8-azoniaspiro[4.5]decane 2,2-dioxide	{ "generated_text": "The molecule is a sulfonium compound that is the S-methyl derivative of abacavir. It is an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as an antiviral drug and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a sulfonium compound, an organic cation and an ammonium ion derivative. It derives from an abacavir." }
Fc1cc(N2C3(CC[NH+](CC3)Cc3ccc(NC(=O)C)cc3)C(=NC2=O)NC2CCCCC2)ccc1	BACE_152	0	null	5.552842	492.60818	3.0847	3	1	6	36	2	2	5	78.239998	80.918999	136.1106	60.466	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	1	1	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	1	10	0	8	1	0	3	4	0	1	0	0	0	0	2	0	0	1	1	0	1	0	0	2	0	0	0	0	1	0	0	0	0	0	3.6207	32.247799	0	28.909201	2.2931	0	4.7531	8.0446	0	1.0897	0	0	0	0	11.795	0	0	4	6.9054	0	3.6859	0	0	31.8517	0	0	0	0	17.8486	0	0	0	0	0	3.6207	3.2248	0	3.6137	2.2931	0	1.5844	2.0112	0	1.0897	0	0	0	0	5.8975	0	0	4	6.9054	0	3.6859	0	0	15.9258	0	0	0	0	17.8486	0	0	0	0	0	194	469	230	472	59	26.928509	1.990784	2.1128	0.192705	4,249	6.744444	32.893806	28	3.09761	0.219808	392.98093	155.53548	195.7433	78	18,496	29,125	45.506172	12	19,577	47,958	236.05556	157	2,846	212	39.519039	6.23164	2.018601	1,049	481	13.361111	1.972222	20.856108	13.084491	10.374008	7.792667	5.870535	3.447189	0.579336	0.327112	0.182	0.102535	0.057554	0.029213	3,171.3667	290.22757	4.2549	6,480	0.981337	8.5	3.777778	3.263889	2.393889	1.298889	1.129977	0.596372	0.440429	0.304383	0.21518	0.2125	0.066277	0.05532	0.040574	0.021293	0.019482	0.012171	0.009787	0.006918	0.005663	0.444323	21,301	87.62487	155.53548	108.88846	19	59	74	0	39	0	0	14	0	22	0	0	0	0	0	0	0	3,606.25	3,611.4548	3,605.7332	4,710.5474	5,020.667	1.434339	1.432319	1.43442	1.101648	1.034857	17	9	0.888889	1.225891	25.122746	17.425491	16.13583	13.047487	11.327395	7.916832	25.122746	17.425491	16.13583	13.047487	11.327395	7.716847	0.697854	0.435637	0.283085	0.171677	0.111053	0.068291	4.584029	357.87857	27.505886	12.414763	10.923336	9.485529	0.582771	0.330903	0.189077	0.110351	80.916664	0	0	1	4	0	36	40	28	29	5	4	0.8	1.25	54	-25	0.777778	-1.785714	0.142857	621.83612	-3.499548	625.33563	63.892059	69.882591	83.600555	0	12.542634	15.048901	0	0	17.775217	359.09415	-3.499548	42.655674	24.29652	9.89638	0	39.088078	51.79871	228.77336	159.22826	39.26833	0	7.98017	0	22.350172	152	N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide	{ "generated_text": "The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of alogliptin. It is a conjugate acid of an alogliptin." }
Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N	BACE_155	0	null	5.49485	386.37701	3.0414	3	2	7	28	1	1	3	116.3	74.668999	102.8166	46.563999	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	1	0	0	0	1	1	0	0	1	1	0	0	0	0	0	2	1	0	7	1	0	0	8	0	0	0	1	0	0	0	1	0	0	0	1	0	0	0	1	2	0	0	1	1	0	0	0	0	0	6.8232	1.934	0	21.3325	0.923	0	0	11.5207	0	0	0	8.8756	0	0	0	4.6405	0	0	0	6.0207	0	0	0	13.381	14.9198	0	0	18.0522	17.382	0	0	0	0	0	3.4116	1.934	0	3.0475	0.923	0	0	1.4401	0	0	0	8.8756	0	0	0	4.6405	0	0	0	6.0207	0	0	0	13.381	7.4599	0	0	18.0522	17.382	0	0	0	0	0	144	474	169	444	44	19.303888	1.826087	1.992569	0.227603	1,978	5.232804	26.140713	19	2.659535	0.213172	946.18024	108.76328	138.05374	63.5	8,263	15,911	23.520409	10	8,243	30,108	141.28572	93	1,352	110	42.452282	6.294012	2.474674	541	261	9.321428	1.344388	15.308644	8.380941	6.114538	4.451568	2.951478	1.842048	0.546737	0.279365	0.145584	0.080938	0.045407	0.023616	1,632.4	97.823929	3.409857	180	0.838094	6.5	3.777778	1.847222	1.711667	1.236389	0.804172	0.741355	0.489812	0.326574	0.094888	0.216667	0.089947	0.041982	0.040754	0.028753	0.01711	0.015774	0.01289	0.013063	0.007299	0.47694	7,482	64.265541	108.76328	86.680023	16.75	30	116	0	30	0	0	45	0	31	0	0	0	0	0	0	0	1,554.3452	1,555.7738	1,553.6447	1,997.6597	2,116.1184	2.168698	2.167094	2.169418	1.776964	1.697213	12	6	1	1.725904	20.258783	13.422254	12.042162	10.080786	7.578502	5.590545	20.258783	13.422254	12.042162	10.080786	7.578502	5.204463	0.723528	0.447408	0.286718	0.183287	0.116592	0.071294	3.756672	243.8777	22.622473	10.306582	8.692664	8.327156	0.581675	0.347751	0.179157	0.100083	74.666664	0	0	1	2	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	449.30579	0	449.30579	29.953369	64.333031	56.084641	30.425825	14.660669	20.494913	4.988153	0	17.775217	210.58997	25.27706	12.853045	27.216984	0	47.400043	8.579997	52.356823	67.204422	153.51193	29.821276	25.084196	0	0	0	155	5-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine	{ "generated_text": "The molecule is an amino-acid betaine that is L-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a N-acyl-L-alpha-amino acid, an amino-acid betaine and a L-tyrosine derivative. It is a conjugate base of a L-tyrosinium." }
O=C(N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)Cc1ccccc1)[C@H]1C[C@H](CCC1)C(NC(=O)C)(C)C	BACE_156	0	null	5.431799	501.7012	3.7512	4	4	13	36	5	5	2	107.53	82.583	142.8271	60.077	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	5	9	0	5	5	0	3	1	0	1	0	0	0	0	3	0	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	0	24.404699	28.285101	0	20.175501	9.2319	0	5.8408	3.0224	0	1.6771	0	0	0	0	19.347799	0	0	0	0	0	0	0	18.424999	54.876999	0	0	0	0	0	0	0	0	0	0	4.8809	3.1428	0	4.0351	1.8464	0	1.9469	3.0224	0	1.6771	0	0	0	0	6.4493	0	0	0	0	0	0	0	18.424999	18.292299	0	0	0	0	0	0	0	0	0	0	174	392	195	359	52	23.057306	1.73494	1.897393	0.208255	4,422	7.019048	33.063683	18	3.197877	0.225576	72,480.82	147.13048	197.32092	77.5	17,707	26,347	43.185184	11	17,281	37,987	245.66667	164	2,940	218	46.853928	6.403102	2.183991	979	488	13.555555	2.030864	22.809422	13.61859	11.116809	7.526566	5.28716	3.063582	0.633595	0.36807	0.222336	0.129768	0.077752	0.0444	4,105.6665	97.708488	5.562578	36	1.10421	9	4.444445	2.5625	2.031111	1.486111	0.838367	0.833333	0.530864	0.386875	0.346903	0.243243	0.088889	0.049279	0.038323	0.02702	0.015243	0.015723	0.010016	0.007895	0.007884	0.495632	22,407	80.727028	147.13048	105.72615	20.25	24	77	0	0	0	0	51	0	0	0	0	0	0	0	0	0	4,085.0535	4,088.1555	4,085.5591	4,856.7017	5,062.02	2.167611	2.165973	2.167347	1.830845	1.758303	18	9	1	2.009756	26.716969	17.028913	15.586301	11.377119	8.766907	5.496882	26.716969	17.028913	15.586301	11.377119	8.766907	5.496882	0.742138	0.460241	0.311726	0.196157	0.128925	0.079665	4.427432	316.36154	32.213295	16.184	14.107988	14.481666	0.573909	0.314283	0.156698	0.083191	82.583336	0	0	0	2	0	36	37	12	12	2	2	1	1	22	-10	0.333333	-1.666667	0.166667	753.32507	0	753.32507	110.14666	54.287132	116.05143	0	2.646255	0	0	0	0	470.19357	16.638498	74.152016	0	0	0	72.410156	48.261837	413.87698	65.749138	30.107586	7.98017	24.148668	0	0	156	(1R,3S)-3-(2-acetamidopropan-2-yl)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide	{ "generated_text": "The molecule is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-4-methyl-1-oxocyclohexyl]-L-prolyl-L-lysine in which the C-terminal carboxy group has been lactonised by condensation with the amino group of 3-methyl-L-phenylalanine. It is an inhibitor of caspase-3/7. It has a role as a protease inhibitor. It is a cyclodepsipeptide, a member of oxolanes and a tertiary alcohol. It derives from a 3-methyl-L-phenylalanine and a 3-methyl-L-phenylalanine." }
Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1	BACE_158	0	null	5.39794	492.36292	0.8457	4	2	3	30	3	4	5	114.53	75.251999	110.7349	51.176998	0	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	1	0	4	0	7	2	0	2	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	4	1	0	0	0	0	0	0	1	0	1	0	7.6662	0	22.770201	1.6421	0	1.9781	8.8104	0	0.4754	0	0	4.2689	0	4.7501	0	0	0	0	0	0	0	0	63.427299	8.4078	0	0	0	0	0	0	-2.7856	0	4	0	1.9165	0	3.2529	0.8211	0	0.989	1.7621	0	0.4754	0	0	4.2689	0	4.7501	0	0	0	0	0	0	0	0	15.8568	8.4078	0	0	0	0	0	0	-2.7856	0	4	174	430.09088	215	368.80627	56	22.364161	1.935484	2.107436	0.211458	2,440	5.609195	27.888124	30	2.719369	0.219104	588.82086	124.48915	152.28966	64.416664	10,961	17,300.781	24.577778	13	11,802	29,257.049	162.66667	119	1,310	101	52.155724	5.991048	5.10661	701	315	10.5	1.566667	16.228243	10.37588	8.807926	6.972752	4.891919	3.444472	0.540941	0.305173	0.166187	0.09297	0.050957	0.028004	1,819.3182	197.78777	4.54806	5,075	0.915519	8.5	5.555556	3.361111	2.348889	1.337222	0.716054	0.48441	0.363576	0.319082	0.264361	0.25	0.104822	0.06002	0.046978	0.032615	0.019353	0.014679	0.011362	0.010293	0.009441	0.550121	10,304	74.324448	124.48915	106.21207	15.402778	4	62	17	0	0	19	62	22	0	0	35	0	0	5	0	0	1,970.3123	2,054.634	1,970.0455	2,711.5808	2,796.0654	1.523604	1.47055	1.523663	1.108239	1.070712	13	7	0.857143	1.252835	22.345648	15.697762	16.333899	13.91773	11.31171	9.505699	21.095648	14.299297	14.212716	12.317923	9.872618	7.460558	0.703188	0.420568	0.268164	0.164239	0.10284	0.066023	3.988816	293.27573	23.041502	8.810527	7.389209	6.766925	0.610675	0.369421	0.2019	0.120567	74.805557	0	0	2	3	0	30	34	23	26	5	2	0.4	2.5	50	-24	0.766667	-2.086957	0.086957	435.20047	1.780932	433.41953	27.662657	50.010353	120.71291	9.751966	5.29251	1.545585	0	4.684363	0	215.54012	11.532897	35.876671	40.316734	0	0	56.370598	41.415607	77.907639	119.51173	10.943676	0.319971	7.98017	0	33.024784	158	[(4S)-6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl] (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate	{ "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(Cc1ncccc1)c1ccc(cc1CNc1cccnc1N)-c1cc2[nH]ccc2cc1	BACE_159	0	null	5.376751	421.49371	3.7945	3	3	7	32	0	0	5	88.849998	66.502998	127.7828	62.181999	0	1	0	1	0	0	0	1	1	0	0	1	0	0	1	1	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	0	15	0	0	0	7	2	0	0	1	0	0	1	1	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	3.9903	0	52.328499	0	0	0	15.0534	4.437	0	0	9.3034	0	0	5.6881	5.0619	0	0	0	11.8793	0	0	0	0	8.6592	0	0	0	0	0	0	0	0	0	0	1.9951	0	3.4886	0	0	0	2.1505	2.2185	0	0	9.3034	0	0	5.6881	5.0619	0	0	0	5.9397	0	0	0	0	8.6592	0	0	0	0	0	0	0	0	0	170	414	199	454	48	25.136749	2.133333	2.193555	0.199455	3,132	6.314516	29.994267	24	2.863108	0.227626	15.231546	128.44313	168.15392	67.5	14,060	22,236	35.265625	9	15,317	37,852	195.75	129	2,136	142	19.092363	2.63503	1.197403	781	351	10.96875	1.664063	17.454493	10.436514	7.501709	5.358367	3.491355	2.022144	0.545453	0.289903	0.153096	0.082436	0.044761	0.02379	2,462.3679	251.91264	3.501066	6,264	0.869709	5	3.555556	1.131944	1.275	0.975556	0.476825	0.376736	0.401109	0.216258	0.165187	0.138889	0.072562	0.023582	0.031875	0.024389	0.010366	0.008016	0.009328	0.005406	0.004236	0.324413	14,313	74.589447	128.44313	97.568336	15.75	76	29	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,359.7261	2,361.759	2,360.2126	3,133.3872	3,313.7866	1.550961	1.549685	1.550651	1.18167	1.120508	14	7	1	1.171596	21.752502	15.759152	13.798043	12.045142	9.396024	6.488318	21.752502	15.759152	13.798043	12.045142	9.396024	6.102234	0.679766	0.437754	0.281593	0.18531	0.120462	0.076278	4.478633	294.3219	23.728395	11.620158	11.328125	8.61649	0.575	0.336903	0.177596	0.096839	66.5	0	0	1	4	0	32	36	27	29	5	3	0.6	1.666667	55	-26	0.84375	-1.925926	0.111111	482.47791	0	482.47791	12.728571	115.81302	103.86559	42.517651	8.515237	9.749552	9.286378	0	7.026261	172.97565	15.525093	29.073814	9.441768	0	0	34.319988	77.15522	65.155128	204.63718	37.133846	10.035862	0	0	0	159	3-N-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine	{ "generated_text": "The molecule is an oxindole that is indolin-2-one which is substituted at position 5 by an (E)-(3-amino-1-cyclopropyl-5-oxopyrrolidin-1-yl)methyl group. An Aurora B kinase inhibitor, it is used to inhibit a variety of glutamate-dependent synthetic enzymes. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antineoplastic agent and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of oxindoles, a member of pyrrolidines, a tertiary amino compound and an olefinic compound. It is a conjugate base of a nintedanib(1+)." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_160	0	null	5.366531	582.70111	4.4562	4	3	15	42	2	2	3	95.480003	103.836	159.0278	72.775002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	4	7	0	10	2	0	2	8	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	17.7579	18.793699	0	34.4081	1.9362	0	2.6402	14.07	0	0	0	0	4.9232	0	5.8629	0	0	0	0	0	4.2754	0	17.687	36.496101	8.0346	0	0	0	35.289001	0	0	0	0	0	4.4395	2.6848	0	3.4408	0.9681	0	1.3201	1.7587	0	0	0	0	4.9232	0	5.8629	0	0	0	0	0	4.2754	0	17.687	18.2481	8.0346	0	0	0	17.644501	0	0	0	0	0	206	581	234	524	63	28.144903	1.8	1.954466	0.188495	6,711	7.794425	37.43996	22	3.249694	0.213763	114,064.24	184.08908	241.30664	92.5	27,510	45,529	56	13	27,658	74,782	319.57144	213	4,476	250	63.845158	6.478394	2.403051	1,261	614	14.619047	2.113379	24.830402	14.424637	10.589067	6.942009	4.97714	2.876774	0.5912	0.327833	0.179476	0.096417	0.055302	0.031613	6,069.8335	245.26237	5.983928	216	0.983498	10	4	3.375	2.448889	1.493056	1.141225	0.805556	0.748299	0.405	0.430058	0.227273	0.067797	0.053571	0.038264	0.02297	0.017557	0.012205	0.011512	0.006532	0.007168	0.457682	37,230	97.461708	184.08908	126.81239	24.25	20	76	0	52	0	0	54	0	80	0	0	0	0	0	4	0	5,689.5356	5,696.5649	5,687.6167	7,222.7295	7,646.9219	1.911423	1.909195	1.911839	1.522161	1.441586	19	10	0.9	1.625685	30.64769	20.124962	17.73632	13.758643	11.366273	7.540686	30.64769	20.124962	17.73632	13.758643	11.366273	7.540686	0.729707	0.457386	0.300616	0.191092	0.126292	0.082865	4.925508	401.07263	36.351559	18.755434	15.640712	16.233078	0.567234	0.325668	0.177926	0.096991	103.83334	0	0	0	3	0	42	44	18	18	3	3	1	1	33	-15	0.428571	-1.666667	0.166667	778.19788	1.780932	776.41693	92.800079	102.43847	94.147575	9.751966	12.653861	16.425537	0	0	35.550434	414.42993	28.171394	35.876671	43.034393	0	0	37.771442	88.436226	261.31158	200.34628	35.014828	0	23.571255	0	24.663788	160	[(2S,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of (S)-oxpoconazole. It is a conjugate acid of a (S)-oxpoconazole. It is an enantiomer of a (R)-oxpoconazole(1+)." }
O(C)c1cc(ccc1)-c1cc(ccc1)[C@@H]1C[C@@H]1C=1N=C(N)N(C)C(=O)C=1	BACE_161	0	null	5.337242	347.41031	3.8431	3	1	4	26	2	2	4	70.139999	57.334999	102.5881	47.998001	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	2	1	0	9	2	0	1	6	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	7.3064	2.572	0	32.4235	3.2572	0	0.8933	12.8555	0	0	0	9.1104	0	0	0	0	0	0	0	6.2339	0	2.7473	0	14.8243	7.6585	0	0	0	0	0	0	0	0	0	3.6532	2.572	0	3.6026	1.6286	0	0.8933	2.1426	0	0	0	9.1104	0	0	0	0	0	0	0	6.2339	0	2.7473	0	14.8243	7.6585	0	0	0	0	0	0	0	0	0	142	348	171	368	42	19.303888	1.95	2.101092	0.227603	1,796	5.526154	25.106289	22	2.888155	0.251349	233.28523	96.024803	127.65801	55.5	7,887	12,754	22.7929	10	8,256	21,295	138.15384	100	992	96	21.328955	4.966672	1.77474	612	282	10.846154	1.715976	14.846233	8.644077	6.742567	5.044854	3.421689	2.232667	0.571009	0.298072	0.160537	0.090087	0.048193	0.027564	1,382	131.08173	4.45867	648	0.894215	5.5	3.222222	2.013889	1.453889	0.795278	0.493197	0.386302	0.224498	0.225941	0.127844	0.189655	0.082621	0.04795	0.04154	0.024099	0.017007	0.014307	0.009354	0.011297	0.00752	0.43783	7,571	58.870235	96.024803	78.388931	13.25	6	44	0	0	0	0	12	0	0	0	0	0	0	0	0	0	1,397.1726	1,397.827	1,397.3129	1,617.9877	1,671.231	1.661211	1.660548	1.661075	1.475896	1.437555	14	7	1	1.303897	18.258783	12.562881	11.496305	10.000029	7.812258	5.441536	18.258783	12.562881	11.496305	9.561196	7.812258	5.350814	0.702261	0.433203	0.273722	0.1804	0.110032	0.067732	3.831529	222.13878	19.322235	9.467456	7.510204	7.035862	0.590018	0.358312	0.187924	0.106805	57.333332	1	0	0	3	0	26	29	21	21	4	4	1	1	38	-17	0.807692	-1.619048	0.190476	412.37091	0	412.37091	26.076656	96.977127	47.451828	9.751966	6.257994	5.065188	4.988153	0	0	215.80199	9.751966	30.490465	9.441768	0	0	51.479984	26.476229	108.60143	139.78508	20.071724	9.368159	0	6.904104	0	161	2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one	{ "generated_text": "The molecule is a member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-carboxyphenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-(dimethylamino)ethyl group. It is a metabolite of the antihypertensive agent, emivirine. It has a role as a drug metabolite, a hypoglycemic agent, an antihypertensive agent and a vasodilator agent. It is a pyrrolidinecarboxamide, a member of pyrrolidines and a beta-amino acid." }
Clc1cc(ccc1)-c1cc(ccc1)[C@@]1(OCCC(=[NH+]1)N)C	BACE_163	0	null	5.200659	301.79059	1.423	1	0	2	21	1	1	3	49.220001	42.195999	83.138603	40.362	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	2	0	8	0	0	1	4	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	4.6446	5.086	0	28.8018	0	0	2.9456	9.0977	0	1.2772	0	10.0218	0	0	0	0	0	0	0	0	0	0	0	0	9.0971	0	0	0	0	0	0	0	7.5252	0	4.6446	2.543	0	3.6002	0	0	2.9456	2.2744	0	1.2772	0	10.0218	0	0	0	0	0	0	0	0	0	0	0	0	9.0971	0	0	0	0	0	0	0	7.5252	0	112	238.60493	131	263.11111	33	15.197122	1.923664	2.061992	0.256519	916	4.361905	20.475058	17	2.470197	0.242437	43.646305	72.226982	93.474594	44.333332	4,006	5,910.1113	13.53288	7	4,085	8,668	87.238098	63	509	54	14.617871	2.398495	1.836391	357	167	7.952381	1.201814	11.896579	6.966744	5.3731	3.732611	2.589123	1.335162	0.566504	0.302902	0.162821	0.088872	0.047947	0.025676	689	54.442768	3.199291	216	0.908706	5.5	2.888889	1.5625	1.075556	0.784722	0.326531	0.265625	0.126732	0.08	0.024691	0.23913	0.087542	0.047348	0.037088	0.030182	0.014842	0.014757	0.009052	0.01	0.006173	0.489942	3,050	46.463203	72.226982	65.096352	10.416667	2	6	0	0	18	0	0	0	0	8	0	0	0	0	0	0	694.82074	703.92725	694.61749	833.08936	859.99481	2.129018	2.109135	2.129413	1.808687	1.756741	10	5	1	1.620069	15.372033	10.354974	9.91927	7.865768	6.676666	4.052714	14.872033	10.066298	9.511021	7.603579	6.42323	3.838638	0.708192	0.437665	0.288213	0.181038	0.118949	0.07382	3.267092	164.0123	16.318464	6.917913	6.22505	5.375701	0.588832	0.337315	0.180907	0.09865	44.694443	0	0	0	3	0	21	23	18	18	3	3	1	1	33	-15	0.857143	-1.666667	0.166667	352.82675	5.244615	347.58212	39.404984	68.639977	49.747952	-3.148478	6.558909	1.91697	0	0	0	189.70642	10.004236	12.853045	5.244615	0	0	61.227066	38.232643	67.009903	121.65999	20.071724	0	7.340097	-3.148478	12.331894	163	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-formoterol. It is an enantiomer of an arformoterol(1+)." }
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)CC1)c1cc(ccc1)-c1cncnc1	BACE_166	0	null	5.102373	345.4176	0.7452	3	0	4	26	1	1	4	75	51.751999	99.617401	48.810001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	2	0	11	0	0	1	5	0	1	0	1	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	3.7366	5.847	0	40.302898	0	0	2.9927	12.5587	0	1.5747	0	10.2691	0	0	0	0	0	0	0	11.2135	0	0	0	0	7.7767	0	0	0	0	0	0	0	0	0	3.7366	2.9235	0	3.6639	0	0	2.9927	2.5117	0	1.5747	0	10.2691	0	0	0	0	0	0	0	5.6068	0	0	0	0	7.7767	0	0	0	0	0	0	0	0	0	140	331	168	358	43	19.761471	2.039216	2.138397	0.224952	1,608	4.947692	24.614595	21	2.691254	0.220682	33.030289	99.925117	124.67525	55	7,090	11,357	21.568047	8	7,426	18,764	123.69231	83	1,058	104	15.857938	2.151111	1.595236	551	253	9.730769	1.423077	14.645092	8.611034	6.492028	4.97538	3.358857	2.172896	0.563273	0.296932	0.158342	0.087287	0.046651	0.025868	1,216.5	115.38417	3.299566	1,080	0.890797	5.5	3.555556	1.659722	1.113333	1.094167	0.6522	0.386338	0.196295	0.118125	0.074074	0.189655	0.086721	0.038598	0.026508	0.026687	0.018117	0.012073	0.00755	0.006949	0.00823	0.412857	5,948	61.012653	99.925117	79.041779	13	36	36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,242.7976	1,243.3696	1,242.9193	1,434.3152	1,480.5995	1.886056	1.885284	1.885901	1.675865	1.632369	13	7	0.857143	1.469079	17.984917	12.709476	11.228731	9.912563	7.963781	5.667001	17.984917	12.709476	11.228731	9.912563	7.963781	5.340538	0.691728	0.438258	0.273871	0.173905	0.110608	0.067602	3.724636	230.66624	19.322235	8.56633	7.164954	6.366179	0.577198	0.350726	0.195262	0.112524	54.25	0	0	1	3	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	415.0665	5.244615	409.8219	39.404984	62.81855	90.913719	31.595757	9.205164	18.328981	0	0	0	162.79935	9.751966	12.853045	24.128149	0	0	25.739992	44.856316	90.065392	149.7234	44.097675	0	1.518669	0	12.331894	166	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (S)-nefopam. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+)." }
Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NC1C2CC3CC1CC(C2)C3)CC)N	BACE_167	0	null	5.05061	400.94489	4.4322	2	2	5	28	6	6	5	72.940002	57.444	109.5546	47.615002	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	1	0	1	7	0	3	6	0	1	2	2	0	0	1	0	0	1	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	1	0	4.8559	23.195999	0	10.0715	15.1897	0	1.9678	3.3477	4.1234	0	0	9.9241	0	0	6.5704	0	0	0	0	6.2721	0	3.9287	0	18.108601	0	0	0	0	0	0	0	0	7.6368	0	4.8559	3.3137	0	3.3572	2.5316	0	1.9678	1.6738	2.0617	0	0	9.9241	0	0	6.5704	0	0	0	0	6.2721	0	3.9287	0	18.108601	0	0	0	0	0	0	0	0	7.6368	0	160	301.60495	195	335.11111	47	21.501114	2	2.155229	0.21566	2,075	5.489418	26.512707	27	2.815411	0.230014	229.83472	110.89675	139.53279	59.333332	9,507	12,669.667	21.37245	12	10,417	18,142.445	148.21428	108	1,126	101	25.338688	5.994361	1.514318	691	304	10.857142	1.459184	16.403891	10.737423	9.263255	7.490624	6.412166	3.876635	0.585853	0.335544	0.192984	0.1118	0.068215	0.036572	1,656.9138	192.17531	4.917553	3,712	1.006633	7	2.666667	2.854167	1.800556	0.962222	0.719274	0.369792	0.410683	0.23814	0.137227	0.21875	0.055556	0.060727	0.043916	0.025322	0.022477	0.012326	0.013248	0.007682	0.006238	0.460004	8,597	67.36908	110.89675	86.432182	13.416667	22	18	0	0	24	0	0	0	0	9	0	0	0	0	0	0	1,763.9402	1,777.6804	1,763.8527	2,226.0603	2,343.6907	1.414832	1.406706	1.414802	1.116753	1.058809	14	7	1	1.207367	19.913485	13.801046	13.380223	11.26195	10.187596	7.447568	19.413485	13.512372	12.971975	10.999762	9.952889	6.978835	0.693339	0.422262	0.270249	0.164176	0.105882	0.069097	3.959248	261.18005	20.363668	8.184401	7.911386	5.952301	0.596514	0.356013	0.211602	0.125947	57.444443	0	0	1	4	0	28	32	19	25	5	-1	-0.2	-5	51	-26	0.678571	-2.736842	-0.052632	478.38351	0	478.38351	43.527237	38.593037	65.467857	0	9.067244	1.91697	8.59645	0	0	311.21472	-0.300915	37.570381	9.441768	0	0	37.212799	46.808163	248.35503	51.840363	30.107586	9.368159	7.98017	0	0	167	(3S)-N-(2-adamantyl)-3-(2-amino-5-chlorobenzimidazol-1-yl)pentanamide	{ "generated_text": "The molecule is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional amino substituent at position 4 (adjacent to the two amino functions). It is an oxopurine, a member of morpholines, a secondary amino compound and an amino acid amide." }
Clc1cc(cnc1)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N	BACE_169	0	null	4.928118	327.80801	3.7929	3	0	2	23	2	2	4	60.5	48.528999	89.443199	41.557999	0	1	0	1	1	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	1	0	0	4	0	7	1	0	1	4	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	11.724	0	23.908501	1.4462	0	1.4468	8.2882	0	0.8936	0	9.2002	0	0	0	0	0	0	6.7875	5.567	0	0	0	0	8.2362	0	0	0	0	0	0	0	7.3532	0	0	2.931	0	3.4155	1.4462	0	1.4468	2.072	0	0.8936	0	9.2002	0	0	0	0	0	0	6.7875	5.567	0	0	0	0	8.2362	0	0	0	0	0	0	0	7.3532	0	128	279.60495	155	311.11111	39	17.682028	2.044445	2.157141	0.237812	1,125	4.446641	21.979992	21	2.442071	0.224341	23.979158	84.859528	105.00945	48.833332	5,070	7,572.1113	15.224953	8	5,351	11,647.444	97.826088	69	663	66	18.784895	2.281996	1.59291	409	185	8.043478	1.179584	12.705219	7.90764	6.19921	4.780259	3.604197	2.121053	0.552401	0.30414	0.163137	0.090194	0.051489	0.026513	822	87.535622	3.16644	1,044	0.91242	5.5	3.111111	1.979167	1.120556	0.833611	0.406531	0.253508	0.166549	0.115941	0.024691	0.211538	0.081871	0.050748	0.031127	0.02605	0.015636	0.011523	0.009253	0.009662	0.006173	0.447408	3,784	53.763203	84.859528	72.190323	11.166667	18	12	0	0	21	0	0	0	0	9	0	0	0	0	0	0	888.59802	898.61127	888.3623	1,019.7265	1,045.6416	1.859937	1.845197	1.860255	1.650402	1.614189	10	5	1	1.476258	16.363596	11.460146	10.784581	9.106888	7.886855	5.702051	15.863597	11.171471	10.376333	8.844699	7.633418	5.232232	0.689722	0.429672	0.273061	0.166881	0.109049	0.069763	3.460081	198.37877	16.899254	6.990324	6.035914	5.136142	0.587267	0.353032	0.206741	0.118957	48.527779	0	0	1	3	0	23	26	21	22	4	3	0.75	1.333333	41	-19	0.913044	-1.809524	0.142857	358.90512	0	358.90512	31.631405	37.363598	51.037804	31.595757	16.265728	1.91697	0	0	0	189.09387	9.751966	22.294813	9.706819	0	0	61.545792	30.661301	111.45966	89.190422	14.535334	0	9.75903	0	0	169	(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine	{ "generated_text": "The molecule is a spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-(pyrrolidin-1-yl)cyclohexane It is an epoxide and a spiro compound. It derives from a hydride of a p-menthane." }
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccc(cc1)C#N)=O	BACE_170	0	null	4.91364	348.37521	0.5405	4	2	5	26	2	2	4	95.800003	63.584999	92.528603	43.668999	0	1	0	1	1	1	1	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	0	8	1	1	2	4	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	5.9684	0	26.273199	1.0453	2.8676	2.0274	7.7143	0	0.5296	0	0	4.2553	0	4.7175	0	10.2191	0	0	0	0	0	0	31.690001	7.8828	0	0	0	0	0	0	0	0	0	0	1.9895	0	3.2842	1.0453	2.8676	1.0137	1.9286	0	0.5296	0	0	4.2553	0	4.7175	0	10.2191	0	0	0	0	0	0	15.845	7.8828	0	0	0	0	0	0	0	0	0	142	379	172	374	43	19.473787	1.987261	2.114867	0.226608	1,823	5.609231	25.266521	22	2.936044	0.257976	67.490738	96.702858	127.98269	56.5	8,074	13,814	23.556213	9	8,533	24,716	140.23077	102	994	120	32.348419	5.553602	1.982948	666	302	11.615385	1.721894	14.066781	8.522537	6.748696	5.211565	3.322753	2.405421	0.54103	0.293881	0.160683	0.088332	0.047468	0.026727	1,412.4563	133.97049	4.85754	870	0.881642	6	4	2.111111	1.362222	0.986667	0.416417	0.243977	0.279935	0.155008	0.088875	0.206897	0.095238	0.049096	0.03784	0.034023	0.015423	0.010608	0.01333	0.007381	0.004678	0.469835	7,941	59.65675	96.702858	78.999825	13.75	27	53	0	0	0	0	14	0	0	0	0	0	0	0	0	0	1,511.0714	1,511.8301	1,511.3536	1,973.7861	2,070.8789	1.522369	1.521594	1.522081	1.165483	1.111351	15	8	0.875	1.280274	18.148054	12.620159	11.373456	10.286757	7.699678	6.055192	18.148054	12.620159	11.373456	10.286757	7.699678	5.528745	0.698002	0.435178	0.270797	0.174352	0.109995	0.069109	3.831557	223.43732	19.322235	8.163265	7.164954	6.066636	0.586996	0.360325	0.19071	0.110441	63.583332	0	0	2	2	0	26	29	19	22	4	1	0.25	4	43	-21	0.730769	-2.210526	0.052632	393.53452	49.945251	343.58926	8.65314	51.626717	85.458618	57.916286	22.396049	0	0	4.684363	0	162.79935	11.532897	35.876671	6.521303	18.28244	0	42.899986	31.032503	31.048609	161.85532	13.159866	0.319971	7.98017	0	33.024784	170	(4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate	{ "generated_text": "The molecule is an ammonium ion that is a derivative of acridine that is the conjugate acid of acridine that is protonated to the nitrogen and a hydroxy group at position 3, the two amino groups of which are protonated to the carboxylic acid and an oxo group. It is a conjugate acid of an acridine(1+)." }
O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N	BACE_172	0	null	4.744728	257.3309	1.6864	2	1	2	19	3	3	3	56.189999	42.417	73.592499	32.387001	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	5	2	0	2	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	8.4718	5.0924	0	18.815701	4.054	0	2.9178	2.851	0	1.2242	0	0	0	11	5.7527	0	0	0	0	0	3.0076	0	0	15.6215	0	0	0	0	0	0	0	0	0	0	4.2359	2.5462	0	3.7631	2.027	0	1.4589	2.851	0	1.2242	0	0	0	11	5.7527	0	0	0	0	0	3.0076	0	0	15.6215	0	0	0	0	0	0	0	0	0	0	106	230	129	242	31	13.523146	1.853659	2.037543	0.271933	697	4.076024	18.700747	18	2.439268	0.251768	137.74977	62.405556	81.255836	40.5	3,075	4,781	12.387812	8	3,094	7,335	73.368423	52	406	51	18.072697	4.94061	1.634295	316	148	7.789474	1.191136	11.311128	6.693522	5.879978	4.435891	3.022359	2.1215	0.595322	0.318739	0.183749	0.105616	0.057026	0.034779	534.66669	46.479317	3.070514	108	0.956217	5	2.944444	2.361111	1.396667	0.538333	0.320862	0.263889	0.123457	0.06125	0.012346	0.238095	0.101533	0.076165	0.058194	0.026917	0.020054	0.018849	0.012346	0.01225	0.012346	0.564403	2,202	41.235641	62.405556	55.932869	9.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	609.46429	609.82806	609.52295	698.8606	722.75061	1.831951	1.830906	1.831785	1.616664	1.568817	10	5	1	1.627707	13.620955	9.010655	8.780103	7.311201	5.683131	3.747736	13.620955	9.010655	8.780103	6.872369	5.683131	3.668354	0.716892	0.429079	0.274378	0.176215	0.107229	0.062175	3.096417	144.55112	13.959184	6.185494	4.795005	4.544444	0.604198	0.363131	0.192072	0.110087	42.416668	1	0	0	2	0	19	21	15	15	3	3	1	1	27	-12	0.789474	-1.6	0.2	332.10864	0	332.10864	35.364365	37.648636	45.990231	0	18.427116	0	0	0	0	194.67828	0	40.498199	0	0.447259	0	42.899986	14.302302	142.72	53.810783	10.035862	19.414068	7.98017	0	0	172	(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5H-pyrimidin-4-one	{ "generated_text": "The molecule is a member of the class of pyrrolidines that is 1,2,3,3a,8,8a-hexahydropyrrolidine which is substituted by methyl groups at positions 2 and 4, and by a (pyridin-3-yl)methyl group at position 5. It is a member of pyrrolidines, a tertiary amino compound, a pyridine alkaloid and a pyrrolidine alkaloid." }
Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1	BACE_173	0	null	4.645892	460.36411	1.8615	3	2	3	28	3	3	5	97.309998	62.167999	109.8868	50.339001	0	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	4	0	7	2	0	2	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	2	1	0	0	0	0	1	0	0	0	1	0	9.4653	0	24.192101	2.1967	0	2.2493	10.7365	0	0.5791	0	0	4.378	0	4.8051	0	0	0	0	0	0	0	0	32.6931	8.5656	0	0	0	0	2.9779	0	0	0	4	0	2.3663	0	3.456	1.0983	0	1.1247	2.1473	0	0.5791	0	0	4.378	0	4.8051	0	0	0	0	0	0	0	0	16.3466	8.5656	0	0	0	0	2.9779	0	0	0	4	160	358.51166	197	370.03705	50	21.671013	2.036364	2.168346	0.214813	2,044	5.407407	26.40292	27	2.708394	0.226758	65.749527	111.89216	139.09418	59.75	9,311	13,629.259	22.214285	11	10,140	21,260.791	146	107	1,092	88	30.986441	5.96327	1.891776	651	289	10.321428	1.512755	15.112887	9.437776	7.577072	5.962167	4.069562	2.858784	0.539746	0.29493	0.157856	0.086408	0.046245	0.025755	1,527.3754	177.15094	4.457535	5,075	0.884791	6.5	4.444445	2.611111	1.886667	0.99	0.554422	0.35941	0.304626	0.207199	0.143967	0.203125	0.092593	0.052222	0.042879	0.026757	0.016801	0.012393	0.01088	0.007674	0.005999	0.465323	8,369	67.990585	111.89216	97.13829	13.569445	4	24	17	0	0	19	14	20	0	0	23	0	0	5	0	0	1,688.0393	1,733.3247	1,687.7817	2,272.8235	2,367.677	1.471536	1.441149	1.471603	1.091961	1.046154	13	7	0.857143	1.234188	20.656307	14.596791	14.169749	12.62031	10.421681	8.720347	19.302753	13.565317	12.76995	11.452976	9.279265	6.874289	0.689384	0.423916	0.266041	0.165985	0.105446	0.068062	3.93026	263.97098	21.142279	8.665813	7.437031	6.543395	0.597492	0.3666	0.207149	0.122337	62.166668	0	0	2	3	0	28	32	23	27	5	1	0.2	5	53	-26	0.821429	-2.26087	0.043478	420.68631	15.337919	405.34839	10.230622	60.206715	85.458618	23.308952	2.646255	1.545585	0	4.684363	0	232.60519	11.532897	35.876671	6.521303	0	17.065081	56.370598	44.061863	79.408447	115.36467	13.159866	0.319971	7.98017	0	33.024784	173	[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl] (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of (R)-eberconazole, 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 (R)-eberconazole. It is an enantiomer of a (S)-eberconazole(1+)." }
S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C	BACE_174	0	null	4.619789	354.42609	3.4874	3	2	5	25	0	1	3	92.360001	59.918999	98.414001	47.25	1	0	0	1	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	0	0	2	0	0	10	0	0	0	6	0	0	0	0	0	0	2	0	0	0	0	2	0	0	0	2	0	0	0	0	0	0	0	1	0	0	7.1009	0	0	32.827599	0	0	0	11.3166	0	0	0	0	0	0	9.4874	0	0	0	0	11.3215	0	0	0	29.0392	0	0	0	0	0	0	0	-2.7024	0	0	3.5505	0	0	3.2828	0	0	0	1.8861	0	0	0	0	0	0	4.7437	0	0	0	0	5.6607	0	0	0	14.5196	0	0	0	0	0	0	0	-2.7024	0	0	130	342.02368	147	297.61539	35	17.682028	1.886792	2.028469	0.237812	1,630	5.433333	24.362898	18	2.773661	0.256147	364.54218	89.354614	121.31304	52.666668	6,968	11,403.462	21.52	8	7,109	18,851.691	130.39999	95	885	85	25.018553	4.583009	4.938484	544	258	10.32	1.6128	14.191533	8.327689	6.32342	3.758177	2.576494	1.445098	0.567661	0.308433	0.166406	0.085413	0.045202	0.025353	1,305.3334	87.258286	4.47503	216	0.925299	6.5	2.222222	1.625	1.266667	0.729167	0.543673	0.317708	0.217939	0.2125	0.169166	0.240741	0.05848	0.046429	0.038384	0.021446	0.019417	0.013813	0.009476	0.010625	0.010573	0.45881	6,720	54.913021	89.354614	83.393951	13.277778	26	52	22	0	0	0	2	2	0	0	0	0	0	0	0	0	1,141.131	1,205.7102	1,141.2866	1,550.0742	1,578.0967	2.10369	2.009176	2.103378	1.563177	1.522904	13	7	0.857143	1.48841	18.113596	12.831574	12.990121	8.589453	7.385084	5.06294	17.863596	11.904799	11.607729	8.152172	6.849542	4.547775	0.714544	0.440918	0.305467	0.185277	0.120167	0.079786	3.692936	199.69176	20.239834	9.128099	9.841797	7.390049	0.58581	0.304391	0.164966	0.098425	59.472221	0	0	0	3	0	25	27	18	18	3	3	1	1	33	-15	0.72	-1.666667	0.166667	392.96365	0	392.96365	24.315712	77.450134	83.512848	0	11.123885	22.632521	4.298225	0	7.026261	162.60406	0	0	25.404839	39.249611	0	51.479984	29.826937	85.649704	109.99847	51.354095	0	0	0	0	174	N-[2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide	{ "generated_text": "The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by methyl groups, and the hydrogen at position 4 is substituted by a 2,4-dimethylphenyl group. It is a sulfamide, an organosulfonate salt and a member of pyrazoles. It contains a sulfonamide(1+)." }
O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1	BACE_175	0	null	4.60206	304.38559	4.4145	2	1	5	23	0	0	3	48.139999	47.501999	94.634201	45.785999	1	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	2	0	11	0	0	0	6	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	3.6738	5.2061	0	40.0313	0	0	0	13.7408	0	0	0	8.9633	0	0	0	0	0	0	0	6.2028	0	0	0	0	7.64	0	0	0	0	0	0	0	0	0	3.6738	2.603	0	3.6392	0	0	0	2.2901	0	0	0	8.9633	0	0	0	0	0	0	0	6.2028	0	0	0	0	7.64	0	0	0	0	0	0	0	0	0	116	274	132	292	32	16.988882	2	2.093102	0.242615	1,340	5.296443	22.856001	15	2.772924	0.273099	28.142494	78.039131	109.00258	48	5,803	9,112	19.674858	6	5,987	14,496	116.52174	85	725	75	11.312153	1.803	1.090156	499	234	10.173913	1.659735	13.197879	7.692119	5.486124	3.828173	2.618809	1.42384	0.573821	0.307685	0.166246	0.09337	0.051349	0.029663	1,071.3334	77.590614	4.568556	216	0.923054	4.5	1.777778	1	1.026667	0.493056	0.246531	0.260417	0.127236	0.104375	0.065912	0.18	0.053872	0.03125	0.038025	0.018964	0.010272	0.011837	0.007069	0.006958	0.00507	0.358247	5,444	49.01535	78.039131	69.261368	11.5	2	22	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,053.4286	1,053.7411	1,053.5072	1,178.9264	1,207.7822	1.803661	1.803215	1.803553	1.650454	1.619294	13	7	0.857143	1.423311	16.070704	11.241515	9.708823	7.918919	6.447743	3.961684	16.070704	11.241515	9.708823	7.918919	6.447743	3.961684	0.698726	0.449661	0.294207	0.193144	0.126426	0.082535	3.634117	174.0457	17.811199	8.909091	8.59375	6.8992	0.565631	0.323416	0.172651	0.095478	47.5	0	0	0	3	0	23	25	18	18	3	3	1	1	33	-15	0.782609	-1.666667	0.166667	386.24509	0	386.24509	21.022285	107.23302	29.513493	9.751966	6.558909	5.065188	4.988153	0	7.026261	195.08582	9.751966	12.853045	9.441768	0	0	60.059982	49.207546	61.511559	156.32124	27.097986	0	0	0	0	175	6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of pyrans that is pyran substituted by a 2-(4-methylphenyl)ethyl group at position 2. It is a member of pyrans and a member of benzenes." }
O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N	BACE_176	0	null	4.595166	340.3963	0.7366	4	2	2	25	2	2	4	95.800003	59.500999	90.274101	39.146	0	1	0	1	1	1	1	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	7	0	4	1	1	2	2	0	2	0	0	1	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	18.183901	0	14.0017	1.0984	3.8452	2.1907	4.3425	0	0.8683	0	0	4.3651	0	4.8025	0	12.2441	0	0	0	0	0	0	32.696899	8.5084	0	0	0	0	0	0	0	0	0	0	2.5977	0	3.5004	1.0984	3.8452	1.0954	2.1712	0	0.4342	0	0	4.3651	0	4.8025	0	12.2441	0	0	0	0	0	0	16.348499	8.5084	0	0	0	0	0	0	0	0	0	140	343	172	344	44	18.662857	1.973684	2.109634	0.231479	1,467	4.89	23.843636	23	2.61302	0.228971	55.973209	94.940262	118.69262	54.5	6,534	10,415	18.6656	9	6,872	17,152	117.36	85	809	76	34.814613	5.700051	2.227412	516	235	9.4	1.392	14.085808	8.970172	7.42011	5.908384	4.013567	2.649468	0.563432	0.320363	0.176669	0.098473	0.05498	0.028799	1,129.823	111.21531	3.910358	870	0.96109	6.5	4	2.611111	1.682222	0.823333	0.502268	0.42191	0.29506	0.117199	0.053464	0.232143	0.095238	0.059343	0.043134	0.025729	0.017938	0.018344	0.012294	0.005581	0.004113	0.509745	5,452	58.979702	94.940262	75.641724	13.25	19	41	0	0	0	0	14	0	0	0	0	0	0	0	0	0	1,273.8572	1,274.5533	1,274.113	1,693.1443	1,781.3322	1.627128	1.626229	1.626799	1.226896	1.167176	12	6	1	1.426469	17.493353	12.084883	11.119443	10.132025	7.890445	6.092768	17.493353	12.084883	11.119443	10.132025	7.890445	5.56632	0.699734	0.431603	0.264749	0.168867	0.108088	0.067882	3.60489	221.2072	18.367348	7.197279	6	5.287797	0.592381	0.373134	0.204875	0.113263	59.5	0	0	2	2	0	25	28	19	22	4	1	0.25	4	43	-21	0.76	-2.210526	0.052632	409.66675	15.337919	394.32883	24.347712	28.427319	103.2057	23.308952	18.28244	0	0	4.684363	0	207.41025	1.780932	45.628635	6.521303	18.28244	0	30.189354	29.023701	140.62303	89.171967	13.159866	-5.719433	7.98017	0	33.024784	176	(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisoquinoline-5,6-dione, 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 (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisoquinoline-5,6-dione." }
O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1	BACE_178	0	null	4.565431	322.40091	1.2863	0	1	4	24	1	1	3	66.129997	54.417999	89.873398	43.233002	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	2	2	0	9	1	0	2	3	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	9.6799	5.016	0	33.291801	0.9758	0	2.59	8.0708	0	1.5733	0	0	0	0	6.3815	0	0	0	0	0	0	0	0	0	0	0	14.6249	19.7129	0	0	0	0	0	0	4.8399	2.508	0	3.6991	0.9758	0	1.295	2.6903	0	1.5733	0	0	0	0	6.3815	0	0	0	0	0	0	0	0	0	0	0	14.6249	19.7129	0	0	0	0	0	0	126	300	145	301	36	16.988882	1.882353	2.029664	0.242615	1,317	4.771739	23.034227	18	2.433894	0.229022	148.18907	87.034958	112.33733	51	5,669	8,953	17.1875	8	5,774	14,055	109.75	77	786	78	22.377481	4.636159	2.769432	447	210	8.75	1.208333	14.004212	8.192541	6.923489	4.26822	3.175543	1.856226	0.583509	0.315098	0.187121	0.094849	0.052926	0.029464	1,078.3286	74.969948	3.728617	210	0.945293	6	2.444444	1.875	1.648889	0.9375	0.733878	0.414931	0.197027	0.086875	0.041016	0.230769	0.066066	0.052083	0.048497	0.026786	0.021585	0.013831	0.009382	0.005792	0.005859	0.474791	4,654	53.816235	87.034958	70.609589	12.5	2	16	0	0	0	0	2	0	0	0	0	0	0	0	0	0	1,050.4464	1,051.3232	1,050.5942	1,277.0258	1,336.5107	2.060109	2.058286	2.059812	1.693056	1.617657	11	6	0.833333	1.645105	17.15649	11.44429	11.02047	8.112055	6.903182	4.680768	17.15649	11.44429	11.02047	8.112055	6.903182	4.680768	0.714854	0.440165	0.297851	0.180268	0.115053	0.074298	3.508041	195.77086	18.781065	8.131483	7.842593	6.363246	0.586161	0.319748	0.174151	0.106179	54.916668	0	0	0	3	0	24	26	16	17	3	2	0.666667	1.5	32	-15	0.666667	-1.875	0.125	416.72992	30.381344	386.34857	59.641411	78.747627	53.299545	0	7.650058	0	0	0	0	217.39127	43.075066	0	12.023616	0	0	68.639977	38.648281	108.48739	99.216957	26.935366	0.319971	0	7.05139	12.331894	178	(2S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-phenylpropanoate	{ "generated_text": "The molecule is a N-oxide derived from (1Z,3Z)-cyclopenta-2,3-dien-1-ol. It is a N-oxide and a monocarboxylic acid anion. It derives from a (1Z,3Z)-cyclopenta-2,3-dien-1-ol." }
[NH+]=1C(C=2N(CCCN=2)C=1N)(c1ccccc1)c1ccccc1	BACE_180	0	null	4.420217	291.3703	0.8247	1	0	2	22	0	0	4	55.59	41.417999	84.8853	41.101002	0	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	10	0	0	2	2	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.225	0	38.204899	0	0	5.2698	5.5875	0	1.222	0	10.1987	0	0	0	0	0	0	7.2239	0	4.0696	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.7417	0	3.8205	0	0	2.6349	2.7938	0	1.222	0	10.1987	0	0	0	0	0	0	7.2239	0	4.0696	0	0	0	0	0	0	0	0	0	0	0	0	0	122	257	151	300	40	17.276564	2.112	2.193061	0.240587	892	3.861472	20.645515	20	2.093165	0.198002	9.69536	82.408333	96.25753	46	4,052	6,032	13.735538	7	4,250	9,174	81.090912	51	662	58	12.195828	2.290279	1.743033	306	139	6.318182	0.892562	12.3666	7.663318	5.70281	4.412455	3.3098	2.029943	0.562118	0.306533	0.158411	0.081712	0.044131	0.022555	643.04596	71.400391	1.671428	1,044	0.919598	3.5	3.111111	2.611111	1.277778	0.604722	0.310295	0.201389	0	0	0	0.14	0.08642	0.065278	0.030423	0.014749	0.010343	0.014385	0	0	0	0.361598	2,538	52.611904	82.408333	66.589157	10.5	15	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	706.57141	707.12396	706.65363	830.53485	864.79999	2.090535	2.088887	2.09029	1.785529	1.718658	8	4	1	1.67176	14.993353	10.821334	9.518453	8.646686	7.64846	5.426971	14.993353	10.821334	9.518453	8.646686	7.64846	5.226987	0.681516	0.432853	0.264401	0.160124	0.101979	0.061494	3.294949	194.08432	15.5232	6.481482	4.75	4.573333	0.575408	0.36235	0.228	0.138401	43.916668	0	0	1	3	0	22	25	21	23	4	2	0.5	2	44	-21	0.954545	-2	0.095238	353.09799	5.244615	347.85339	35.917023	79.693512	39.743713	0	14.999329	0	0	0	0	182.74442	0	9.706819	18.09766	0.447259	0	85.799973	4.449362	62.045017	129.53645	20.071724	7.340097	0	-6.106466	21.710098	180	None	{ "generated_text": "The molecule is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine." }
O(C)c1cc(cnc1)-c1cc(ccc1)CNc1cccnc1N	BACE_181	0	null	4.39794	306.36169	2.2182	3	2	5	23	0	0	3	73.059998	49.501999	93.163902	44.049	1	1	0	1	0	0	0	1	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	10	0	0	0	6	0	0	0	1	0	0	1	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	3.5541	2.2138	0	33.820599	0	0	0	12.311	0	0	0	9.0204	0	0	5.4943	0	0	0	0	11.3936	0	0	0	0	7.3971	0	0	0	0	0	0	0	0	0	3.5541	2.2138	0	3.3821	0	0	0	2.0518	0	0	0	9.0204	0	0	5.4943	0	0	0	0	5.6968	0	0	0	0	7.3971	0	0	0	0	0	0	0	0	0	116	302	133	315	33	16.988882	2	2.093102	0.242615	1,324	5.233202	22.796066	15	2.735761	0.269239	26.776855	78.378868	108.7379	49	5,736	9,489	19.266541	6	5,915	15,872	115.13043	84	716	75	13.822517	1.841851	1.166065	497	233	10.130435	1.614367	12.860635	7.287767	5.103577	3.530671	2.313469	1.199667	0.559158	0.291511	0.154654	0.084064	0.045362	0.024993	1,063.3334	77.011223	4.517777	216	0.874532	4	2.222222	1	0.946667	0.604167	0.205714	0.251736	0.176115	0.06875	0.082543	0.16	0.06734	0.030303	0.035062	0.023237	0.008229	0.011443	0.009784	0.004583	0.006349	0.349981	5,302	49.205826	78.378868	70.362389	12	35	33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,013.0476	1,013.8997	1,013.2065	1,259.5989	1,321.9155	1.875209	1.873714	1.874941	1.539576	1.472405	13	7	0.857143	1.439894	16.070704	11.258351	9.592841	8.125582	6.426117	3.954689	16.070704	11.258351	9.592841	8.125582	6.426117	3.954689	0.698726	0.450334	0.290692	0.193466	0.126002	0.082389	3.617782	174.91533	17.811199	8.909091	8.080808	6.8992	0.565839	0.332616	0.17354	0.09413	49.5	0	0	0	3	0	23	25	18	18	3	3	1	1	33	-15	0.782609	-1.666667	0.166667	375.81427	0	375.81427	18.86997	72.913025	88.056595	42.517651	6.558909	9.749552	0	0	7.026261	130.1223	9.751966	29.073814	9.441768	0	0	25.739992	38.922573	64.584969	161.16534	37.133846	0	0	0	0	181	3-N-[[3-(5-methoxypyridin-3-yl)phenyl]methyl]pyridine-2,3-diamine	{ "generated_text": "The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a 2-(2,4-dimethylphenyl)ethyl group at position 2. It is a member of pyrrolidines, a tertiary amino compound, a substituted aniline and a primary amino compound." }
S1CC[C@@](N=C1N)(C)c1ccc(OC)cc1	BACE_182	0	null	4.385103	236.33321	2.3116	3	0	2	16	1	1	2	72.910004	33.584	67.766602	29.856001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	2	2	0	4	0	0	1	2	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	8.1309	5.3239	0	14.6059	0	0	1.8085	4.6453	0	1.0865	0	9.0549	0	0	0	0	0	0	6.6267	0	0	0	0	0	7.4599	0	0	0	0	2.8208	0	0	0	0	4.0655	2.6619	0	3.6515	0	0	1.8085	2.3226	0	1.0865	0	9.0549	0	0	0	0	0	0	6.6267	0	0	0	0	0	7.4599	0	0	0	0	2.8208	0	0	0	0	82	180.44444	95	184	24	10.920456	1.828571	1.978875	0.302607	437	3.641667	15.974037	12	2.311278	0.268677	28.618176	47.738888	63.671234	34	1,867	2,767.3333	9.078125	5	1,785	3,762.3333	54.625	39	250	44	10.486073	1.792018	1.428964	231	112	7	1.125	9.564675	5.265981	4.050859	2.907683	1.844681	0.849428	0.597792	0.309764	0.168786	0.096923	0.051241	0.026545	324.66666	17.096258	2.432041	36	0.929291	4.5	2.444444	1.1875	0.715556	0.541667	0.221224	0.105903	0.057445	0.015625	0	0.264706	0.101852	0.049479	0.037661	0.041667	0.022122	0.015129	0.014361	0.007813	0	0.55479	1,258	32.648411	47.738888	52.154034	8.444445	2	14	4	0	0	0	0	8	0	0	0	0	0	0	0	0	328.19644	342.29163	328.24576	436.01382	450.33652	2.536194	2.441305	2.535865	1.979288	1.925343	9	5	0.8	1.913003	11.949565	8.092101	7.651028	6.17831	5.136023	2.792283	11.596012	7.637977	6.981453	5.669291	4.492944	2.413086	0.724751	0.449293	0.290894	0.188976	0.124804	0.075409	2.764877	106.12195	12.944081	5.429196	4.728655	4.392247	0.582664	0.340618	0.170503	0.087332	33.583332	0	0	0	2	0	16	17	12	12	2	2	1	1	22	-10	0.75	-1.666667	0.166667	294.85635	0	294.85635	43.286251	28.7836	20.071724	9.751966	12.353073	5.065188	0	0	0	175.54454	9.751966	22.559864	0	0	0	34.225075	34.561337	92.380211	75.449745	25.928146	0	0	0	0	182	(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine	{ "generated_text": "The molecule is a pyrrolidinone that is pyrrolidin-2-one substituted at positions 3 and 5 by methyl and 4-methoxyphenyl groups respectively (the R-enantiomer). A fungicide used to control a range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is a member of pyrrolidin-2-ones, a methyl sulfide, a methoxybenzene and a member of benzenes." }
O=C1N(C)C(=N[C@@](C1)(CCc1ccccc1)C)N	BACE_183	0	null	4.382999	245.32021	1.9431	2	0	3	18	1	1	2	58.689999	40.750999	70.975304	31.326	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	2	3	0	5	0	0	2	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	8.3942	7.7197	0	18.6964	0	0	3.0672	2.8333	0	1.101	0	9.4011	0	0	0	0	0	0	7.0008	0	3.0527	0	0	15.5289	0	0	0	0	0	0	0	0	0	0	4.1971	2.5732	0	3.7393	0	0	1.5336	2.8333	0	1.101	0	9.4011	0	0	0	0	0	0	7.0008	0	3.0527	0	0	15.5289	0	0	0	0	0	0	0	0	0	0	92	218	105	221	26	12.019068	1.785124	1.949799	0.288446	634	4.143791	18.060156	13	2.413834	0.271537	136.10658	55.772221	76.263908	38.5	2,689	4,291	11.555555	6	2,623	6,482	70.444443	50	368	48	16.504564	4.796536	1.626795	293	142	7.888889	1.135803	10.888098	6.159337	5.082075	3.429357	2.165808	1.297029	0.604894	0.324176	0.188225	0.107167	0.056995	0.038148	512.5	24.068123	3.510791	36	0.972527	5	2.444444	1.5	1.226667	0.347222	0.265306	0.263889	0.123457	0.06125	0.012346	0.263158	0.090535	0.057692	0.061333	0.021701	0.017687	0.018849	0.012346	0.01225	0.012346	0.555552	2,043	37.021355	55.772221	52.87265	9.75	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	547.94641	548.2757	547.99969	629.17535	650.85339	2.096465	2.095241	2.09627	1.844244	1.788448	10	5	1	1.829365	13.173362	8.500619	8.075304	6.30557	4.803118	2.739479	13.173362	8.500619	8.075304	6.30557	4.803118	2.739479	0.731853	0.447401	0.299085	0.197049	0.126398	0.080573	2.976882	122.87316	14.409972	5.969822	5.680473	4.779165	0.591402	0.333997	0.161476	0.084493	40.75	0	0	0	2	0	18	19	12	12	2	2	1	1	22	-10	0.666667	-1.666667	0.166667	339.37201	0	339.37201	48.701771	37.648636	45.990231	0	12.353073	0	0	0	0	194.67828	0	40.498199	0	0.447259	0	42.899986	21.565664	147.97136	48.559429	20.071724	9.378205	7.98017	0	0	183	(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one	{ "generated_text": "The molecule is a pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has a role as a metabolite and a nicotinic acetylcholine receptor agonist. It is a pyridine alkaloid and a tertiary amino compound. It derives from a hydride of a nicotine." }
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(N[C@@]1(CC(C)C)C)=N	BACE_184	0	null	4.107905	387.51901	3.5523	3	3	9	28	1	1	2	97.32	64.417999	110.8561	46.959	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	4	6	0	4	1	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	19.0956	15.9087	0	15.6146	2.3043	0	4.3921	5.1704	0	0.8327	0	0	0	12	16.5261	0	0	0	0	0	3.3649	0	0	33.088299	0	0	0	0	0	0	0	0	0	0	4.7739	2.6515	0	3.9037	2.3043	0	1.464	2.5852	0	0.8327	0	0	0	12	5.5087	0	0	0	0	0	3.3649	0	0	16.5441	0	0	0	0	0	0	0	0	0	0	138	330	157	326	40	18.087494	1.740933	1.907859	0.235131	2,501	6.616402	27.466253	16	3.240416	0.285206	5,725.7817	100.56859	144.49367	60.5	10,085	15,316	33.545918	9	9,806	22,194	178.64285	131	1,334	158	30.165815	5.798142	1.958087	782	387	13.821428	2.288265	17.393103	10.030879	8.074487	4.830496	3.344214	1.81051	0.621182	0.345892	0.201862	0.100635	0.059718	0.028738	2,119.1333	64.591042	5.79812	30	1.037677	7.5	3.555556	2.611111	1.467222	1.139445	0.435193	0.407986	0.265314	0.165941	0.194062	0.258621	0.088889	0.065278	0.039655	0.031651	0.0136	0.016999	0.011535	0.007902	0.010781	0.53413	12,873	59.788551	100.56859	82.752213	15.75	64	64	0	0	0	0	11	0	0	0	0	0	0	0	0	0	2,123.25	2,125.8057	2,123.6438	2,719.9712	2,882.4519	2.020576	2.018133	2.020201	1.579634	1.491212	18	9	1	1.705929	20.733841	13.247038	12.186696	9.075289	6.996667	4.815007	20.733841	13.247038	12.186696	9.075289	6.996667	4.615023	0.740494	0.456794	0.304667	0.189069	0.12494	0.079569	3.933022	218.87302	24.271107	11.4075	10.5625	9.888309	0.575425	0.315685	0.163847	0.091356	64.416664	0	0	1	1	0	28	29	11	11	2	2	1	1	20	-9	0.392857	-1.636364	0.181818	563.00067	0	563.00067	79.204277	42.341602	84.00029	0	21.073372	0	0	0	0	336.38116	0	51.657536	20.337006	0.447259	0	69.686523	23.089958	292.75009	37.512234	30.107586	19.414068	7.98017	10.018279	0	184	1-[[4-[[(4R)-2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea	{ "generated_text": "The molecule is an N-acylurea that is urea in which one of the hydrogens has been replaced by a N-[(1-cyclohexyl-3-hydroxypropyl)amino]-1-oxopropan-2-yl group. It is a N-acylurea, a member of ureas, a tertiary amino compound and a member of cyclopropanes." }
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccccc1)=O	BACE_185	0	null	4.067019	323.36581	0.6616	3	2	4	24	2	2	4	72.010002	55.417999	86.790901	41.817001	0	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	0	9	1	0	2	3	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	6.223	0	31.2586	1.1177	0	2.1534	6.5908	0	0.5799	0	0	4.3092	0	4.7478	0	0	0	0	0	0	0	0	31.712999	7.9636	0	0	0	0	0	0	0	0	0	0	2.0743	0	3.4732	1.1177	0	1.0767	2.1969	0	0.5799	0	0	4.3092	0	4.7478	0	0	0	0	0	0	0	0	15.8565	7.9636	0	0	0	0	0	0	0	0	0	132	331	160	332	39	18.375175	2.042553	2.150354	0.233284	1,404	5.086957	23.422281	21	2.709148	0.251675	24.392622	87.274902	113.7959	52	6,320	10,185	20.166666	8	6,739	17,222	117	85	768	88	26.568409	5.519558	1.923232	540	243	10.125	1.541667	13.196918	8.138247	6.425568	4.971354	3.221483	2.283382	0.549872	0.301417	0.164758	0.090388	0.04881	0.027183	1,086.1897	111.12268	4.319573	870	0.90425	5	3.555556	2.048611	1.131111	0.868611	0.377234	0.188421	0.205861	0.135008	0.05255	0.185185	0.091168	0.052528	0.034276	0.032171	0.015089	0.008972	0.011437	0.007942	0.003503	0.438769	5,527	54.904766	87.274902	73.055161	12.5	4	24	0	0	0	0	14	0	0	0	0	0	0	0	0	0	1,178.0714	1,178.6854	1,178.2981	1,549.4691	1,627.5187	1.562004	1.561191	1.561709	1.196906	1.141339	13	7	0.857143	1.33015	16.570704	11.688307	10.582492	9.467825	7.247085	5.5798	16.570704	11.688307	10.582492	9.467825	7.247085	5.053353	0.690446	0.4329	0.271346	0.172142	0.109804	0.068289	3.666553	202.68088	17.415638	7.318869	6.682446	5.310949	0.585913	0.355738	0.194546	0.112144	55.416668	0	0	2	2	0	24	27	19	22	4	1	0.25	4	43	-21	0.791667	-2.210526	0.052632	375.67953	15.337919	360.34161	8.65314	77.366707	85.458618	23.308952	2.646255	0	0	4.684363	0	173.56151	11.532897	35.876671	6.521303	0	0	68.639977	13.872508	31.048609	153.70279	13.159866	0.319971	7.98017	0	33.024784	185	benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate	{ "generated_text": "The molecule is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate." }
O1[C@@H]2COCC[C@@]2(N=C1N)c1cc(ccc1)-c1cncnc1	BACE_187	0	null	4.003051	296.32379	0.8771	5	0	2	22	2	2	4	82.620003	47.750999	80.689301	37.137001	0	1	0	1	1	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	3	0	7	1	0	1	3	0	1	0	1	0	0	0	0	0	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	6.6158	0	23.102699	1.0708	0	1.2822	6.5756	0	0.6861	0	8.9689	0	0	0	0	0	0	6.5337	10.8376	0	0	0	0	16.0298	0	0	0	0	0	0	0	0	0	0	2.2053	0	3.3004	1.0708	0	1.2822	2.1919	0	0.6861	0	8.9689	0	0	0	0	0	0	6.5337	5.4188	0	0	0	0	8.0149	0	0	0	0	0	0	0	0	0	122	320	148	330	37	17.276564	2.112	2.193061	0.240587	990	4.285714	21.137342	20	2.430832	0.225939	10.677078	79.654366	98.598267	48	4,510	7,587	14.181818	7	4,792	13,272	90	63	594	66	19.960752	2.146646	1.700416	390	175	7.954546	1.14876	11.97561	7.235055	5.513662	4.258493	3.050703	1.729608	0.544346	0.289402	0.153157	0.0835	0.045533	0.022758	716.87354	79.597809	2.997176	1,044	0.868207	4.5	2.888889	1.791667	0.849444	0.778056	0.38449	0.16323	0.099033	0.0525	0.012346	0.18	0.080247	0.048423	0.024984	0.025935	0.01602	0.008161	0.006602	0.006563	0.006173	0.396936	3,219	51.054619	79.654366	68.151817	11.5	36	47	0	0	0	0	3	0	0	0	0	0	0	0	0	0	785.16669	785.61414	785.26233	935.74615	972.08179	1.860905	1.85995	1.860703	1.59739	1.545818	10	5	1	1.482662	14.993353	10.777623	9.742566	8.517572	7.329808	5.167497	14.993353	10.777623	9.742566	8.517572	7.329808	4.911754	0.681516	0.431105	0.270627	0.167011	0.1094	0.06918	3.409032	186.52342	15.5232	6.481482	5.551498	4.573333	0.580628	0.353987	0.209816	0.119944	47.75	0	0	1	3	0	22	25	21	23	4	2	0.5	2	44	-21	0.954545	-2	0.095238	332.62247	19.116322	313.50613	31.95787	11.623604	81.245964	50.712078	14.309401	13.263793	0	0	0	129.50975	19.756201	12.853045	28.590353	0	0	25.739992	13.18258	57.001637	126.19743	39.542194	0	9.75903	0	0	187	(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine	{ "generated_text": "The molecule is a member of the class of imidazopyridines that is (4aS,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-imidazo[4,5-c]pyridine substituted at position 1 by a 4-amino-5-cyclopropylnaphthalen-1-yl group and at position 6 by a pyrimidin-4-yl group. It is an inhibitor of type 1 (P 3CMP) signaling. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, a member of ureas, a monocarboxylic acid amide, an aromatic amine and a member of cyclopropanes." }
[NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1	BACE_188	0	null	4	327.4024	1.4339	2	0	3	25	1	1	4	65.239998	49.251999	97.589897	48.525002	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	13	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.586	0	0	46.337601	0	0	4.6677	9.6667	0	1.1575	0	9.9628	0	0	0	0	0	0	7.185	5.7802	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.586	0	0	3.5644	0	0	2.3338	2.4167	0	1.1575	0	9.9628	0	0	0	0	0	0	7.185	5.7802	0	0	0	0	0	0	0	0	0	0	0	0	0	0	136	305	162	350	40	19.068323	2.040816	2.144128	0.229004	1,505	5.016667	24.041397	21	2.739471	0.235502	25.337719	93.404594	119.26077	52	6,729	10,443	21.087999	8	7,151	16,900	120.4	85	885	85	13.276877	2.237895	1.839805	546	248	9.92	1.5296	13.977331	8.228355	6.25983	4.435381	3.00928	1.695555	0.559093	0.29387	0.156496	0.082137	0.044254	0.02202	1,125	110.74055	3.667233	1,080	0.881609	5	3.333333	2.041667	1.242222	1.1325	0.457234	0.25698	0.230048	0.094691	0.020712	0.178571	0.083333	0.051042	0.033574	0.031458	0.014749	0.009884	0.010955	0.005918	0.001726	0.419485	5,744	57.845314	93.404594	74.484169	12	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,140.5238	1,141.2952	1,140.6385	1,313.5682	1,361.4	1.831031	1.829767	1.830843	1.586438	1.530263	13	7	0.857143	1.391755	17.277811	12.155615	11.123206	9.493397	7.79778	5.229004	17.277811	12.155615	11.123206	9.493397	7.79778	4.973261	0.691112	0.434129	0.27808	0.175804	0.114673	0.069073	3.705431	215.56172	18.367348	7.935	7.26	5.829796	0.583048	0.345904	0.19284	0.11079	51.75	0	0	1	3	0	25	28	23	23	4	4	1	1	42	-19	0.92	-1.652174	0.173913	386.12775	5.244615	380.88315	28.403383	94.379974	75.14566	18.319408	18.623276	0	0	0	0	151.25604	0	9.441768	27.804478	0	0	68.639977	27.69632	71.981972	139.90804	20.071724	4.724575	0	3.527008	12.331894	188	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+)." }
O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1	BACE_190	0	null	3.943095	317.35959	-1.0807	4	2	3	23	2	2	4	81.239998	53.084	80.653801	36.096001	0	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	6	0	4	2	0	2	2	0	1	0	0	1	0	1	0	0	0	0	0	0	0	0	2	2	0	0	0	0	0	0	0	0	0	0	14.537	0	14.0813	2.7748	0	2.4308	4.419	0	0.6449	0	0	4.4322	0	4.8158	0	0	0	0	0	0	0	0	32.410198	16.9072	0	0	0	0	0	0	0	0	0	0	2.4228	0	3.5203	1.3874	0	1.2154	2.2095	0	0.6449	0	0	4.4322	0	4.8158	0	0	0	0	0	0	0	0	16.205099	8.4536	0	0	0	0	0	0	0	0	0	128	327	156	314	38	17.682028	2.044445	2.157141	0.237812	1,195	4.72332	22.340836	21	2.653147	0.242254	22.135944	83.394592	106.33759	51	5,408	8,716	17.63327	8	5,754	14,714	103.91304	76	642	76	30.613304	5.51368	1.869485	476	214	9.304348	1.42155	12.917086	8.214884	6.580876	5.198584	3.431218	2.3366	0.561612	0.315957	0.173181	0.09627	0.051988	0.027817	896.55634	95.475204	3.715173	870	0.947871	5	3.333333	2.173611	1.291111	0.705278	0.365079	0.26566	0.189736	0.062508	0.032854	0.192308	0.087719	0.0572	0.039125	0.026121	0.015212	0.013982	0.010541	0.004167	0.003285	0.446375	4,354	53.010006	83.394592	70.963409	12.5	4	41	0	0	0	0	34	0	0	0	0	0	0	0	0	0	1,039.1428	1,039.7313	1,039.3607	1,396.1815	1,471.1736	1.585421	1.584543	1.585105	1.200118	1.142338	12	6	1	1.391777	15.863597	11.188307	10.240844	9.142686	7.178049	5.485654	15.863597	11.188307	10.240844	9.142686	7.178049	4.959207	0.689722	0.43032	0.269496	0.169309	0.108758	0.067016	3.535323	194.83687	16.467455	6.718837	6.094183	4.810528	0.588199	0.358424	0.200652	0.115068	53.083332	0	0	2	2	0	23	26	19	22	4	1	0.25	4	43	-21	0.826087	-2.210526	0.052632	380.03079	15.337919	364.69287	25.65509	34.466724	95.462852	23.308952	0	0	0	4.684363	0	196.4528	21.537132	35.876671	6.521303	0	0	25.739992	20.124977	88.552925	127.193	13.159866	0.319971	7.98017	0	33.024784	190	oxan-4-yl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate	{ "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." }
O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N	BACE_191	0	null	3.886057	254.2872	1.7381	2	3	3	19	0	0	3	87.559998	44.001999	75.263802	34.915001	0	1	0	1	0	0	1	1	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	0	6	0	0	1	3	2	0	0	1	0	0	0	2	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	4.6455	0	20.298599	0	0	0.6412	5.5512	4.3806	0	0	8.4911	0	0	0	8.8162	0	0	0	5.747	0	0	0	13.6182	0	0	0	0	0	0	0	0	0	0	0	2.3227	0	3.3831	0	0	0.6412	1.8504	2.1903	0	0	8.4911	0	0	0	4.4081	0	0	0	5.747	0	0	0	13.6182	0	0	0	0	0	0	0	0	0	0	100	260	115	274	25	14.216292	2	2.113248	0.26522	773	4.520468	19.200066	15	2.439268	0.283098	26.608269	60.080158	83.295845	41	3,462	5,892	12.177285	6	3,612	10,147	81.368423	61	387	41	15.86307	4.281977	1.872852	340	156	8.210527	1.274238	10.311128	6.123188	4.521243	3.102283	2.012887	1.237907	0.542691	0.29158	0.155905	0.086175	0.046811	0.027509	595.93103	51.805111	3.988645	174	0.874741	4.5	1.555556	1.194444	0.941667	0.205	0.259637	0.195295	0.140353	0.117492	0.044691	0.214286	0.05364	0.047778	0.047083	0.013667	0.017309	0.012206	0.010025	0.011749	0.007449	0.427743	2,730	39.839249	60.080158	57.357704	10	31	19	0	0	0	0	0	0	0	0	0	0	0	0	0	0	587.03571	587.38306	587.09192	672.74609	695.61731	1.845973	1.844999	1.845818	1.640896	1.594487	10	5	1	1.418927	13.242276	9.20351	8.490967	6.657591	5.41128	3.64466	13.242276	9.20351	8.490967	6.657591	5.41128	3.258577	0.696962	0.438262	0.292792	0.184933	0.125844	0.081464	3.264022	136.00476	13.959184	6.185494	7.3728	4.544444	0.581203	0.323971	0.179528	0.093749	44	0	0	1	2	0	19	21	15	17	3	1	0.333333	3	33	-16	0.789474	-2.133333	0.066667	292.63733	0	292.63733	8.328649	62.657139	89.831963	10.921895	4.602582	0	9.286378	0	0	107.00871	5.773128	36.56451	9.441768	0	0	17.159994	30.091227	72.618034	64.572937	20.071724	29.439884	0	6.904104	0	191	2-amino-4-[2-(1H-indol-6-yl)ethyl]-1H-pyrimidin-6-one	{ "generated_text": "The molecule is a member of the class of pyrimidopyridazines that is 1,2-dihydropyrimido[2,3-d]pyridazin-6-amine carrying additional methyl, amino and phenyl substituents at positions 2, 5 and 6 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. It has a role as an antifungal agrochemical. It is a pyrimidopyridazine, a primary amino compound and an aromatic amine." }
o1cccc1C[N@H+](Cc1cc(ccc1)CCc1cccnc1N)C	BACE_193	0	null	3.60206	322.4241	1.9561	2	1	7	24	1	1	3	56.490002	48.501999	94.582497	46.264999	1	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	4	0	10	0	0	0	5	0	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	4.9104	11.2869	0	37.5009	0	0	0	13.0987	0	0	0	9.4171	0	0	0	0	0	3	0	5.9634	0	0	0	0	0	7.7209	0	0	0	0	0	0	0	0	4.9104	2.8217	0	3.7501	0	0	0	2.6197	0	0	0	9.4171	0	0	0	0	0	3	0	5.9634	0	0	0	0	0	7.7209	0	0	0	0	0	0	0	0	120	273	135	287	30	17.682028	2	2.089137	0.237812	1,580	5.724638	24.00835	15	2.89208	0.283837	26.210686	81.232445	116.67136	50.5	6,863	10,539	22.666666	6	7,155	16,588	131.66667	97	832	78	12.101158	1.925744	1.031222	563	263	10.958333	1.881944	14.034742	8.313679	6.257741	4.162514	2.800768	1.637276	0.584781	0.319757	0.184051	0.101525	0.060886	0.034836	1,347.1666	93.660698	5.346003	180	0.959271	4.5	1.777778	1.347222	0.759444	0.625278	0.250567	0.218785	0.163769	0.096875	0.057241	0.173077	0.052288	0.044907	0.028128	0.024049	0.009637	0.008751	0.007799	0.006055	0.004403	0.35469	6,927	50.487522	81.232445	72.569031	12.25	20	27	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,297.9762	1,298.8176	1,298.1224	1,523.103	1,581.5029	1.643131	1.642124	1.642958	1.417204	1.368784	14	7	1	1.354206	16.777811	11.70351	10.224886	8.072386	6.053277	4.123144	16.777811	11.70351	10.224886	8.072386	6.053277	3.631562	0.699075	0.450135	0.300732	0.196887	0.131593	0.086466	3.803913	179.73438	18.781065	9.629758	11.293333	7.535713	0.566865	0.316848	0.168486	0.087306	48.5	0	0	1	2	0	24	26	17	17	3	3	1	1	31	-14	0.708333	-1.647059	0.176471	432.31732	-3.499548	435.81686	29.4995	81.493027	63.369698	30.989069	7.938765	0	5.371893	0	7.026261	206.62912	5.261991	12.853045	9.441768	0	0	42.899986	39.361153	57.397919	175.26999	72.127693	5.371893	0	0	12.331894	193	[3-[2-(2-aminopyridin-3-yl)ethyl]phenyl]methyl-(furan-2-ylmethyl)-methylazanium	{ "generated_text": "The molecule is a tertiary amine in which the substituents on nitrogen are methyl (three) and 2-methylpropyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyridines." }
n1cccc(NCc2ccccc2)c1N	BACE_194	0	null	3.508638	199.25169	1.8668	1	2	3	15	0	0	2	50.939999	32.000999	63.721401	29.906	0	1	0	1	0	0	0	1	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	8	0	0	0	3	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.242	0	27.2456	0	0	0	6.1	0	0	0	8.7881	0	0	5.3377	0	0	0	0	5.5069	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.242	0	3.4057	0	0	0	2.0333	0	0	0	8.7881	0	0	5.3377	0	0	0	0	5.5069	0	0	0	0	0	0	0	0	0	0	0	0	0	0	72	174	80	185	18	10.920456	2	2.070998	0.302607	404	3.847619	15.481427	9	2.199581	0.304762	7.874008	41.364681	59.562088	31.5	1,768	2,855	8.124444	3	1,760	4,394	53.866665	40	208	31	7.268733	1.711093	1.131082	227	108	7.2	1.013333	8.350473	4.843613	3.275355	2.16432	1.360149	0.593441	0.556698	0.302726	0.163768	0.09018	0.050376	0.028259	326.66666	18.312099	3.520747	36	0.908177	2	1.333333	0.4375	0.413333	0.291667	0.083265	0.071181	0.052658	0	0	0.125	0.066667	0.024306	0.034444	0.026515	0.006939	0.007118	0.010532	0	0	0.30152	1,226	28.689682	41.364681	45.357964	7.75	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	307.5238	307.91986	307.58273	396.37396	420.93332	2.172772	2.169934	2.172349	1.68215	1.583865	9	5	0.8	1.665852	10.510225	7.360173	6.103207	4.95957	3.747508	1.943639	10.510225	7.360173	6.103207	4.95957	3.747508	1.943639	0.700682	0.460011	0.30516	0.206649	0.138797	0.092554	2.870132	90.033455	11.484375	5.915	6.222222	4.528672	0.555873	0.314318	0.158164	0.081635	32	0	0	0	2	0	15	16	12	12	2	2	1	1	22	-10	0.8	-1.666667	0.166667	258.70862	0	258.70862	6.176333	72.913025	57.090511	10.921895	2.646255	4.684363	0	0	7.026261	97.249977	0	19.632048	9.441768	0	0	42.899986	19.80625	39.013111	90.781616	37.133846	0	0	0	0	194	3-N-benzylpyridine-2,3-diamine	{ "generated_text": "The molecule is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 1-methyl-1H-indol-3-yl group. It has a role as a sedative and an antiemetic. It is a member of indoles and a tertiary amine." }
Fc1ccc(cc1)CC1CC[NH2+]CC1	BACE_196	0	null	3.30103	194.26849	1.4164	0	1	2	14	0	0	2	16.610001	30.167	54.5956	25.580999	0	1	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	5	0	4	1	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	16.4055	0	13.3112	2.6523	0	0	3.6429	0	0	0	0	5.068	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.599	0	0	0	0	0	0	3.2811	0	3.3278	2.6523	0	0	1.8214	0	0	0	0	5.068	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	15.599	0	0	0	0	0	68	155	75	140	16	10.227308	2	2.076164	0.312694	329	3.615385	14.437619	9	2.270942	0.308574	8.124039	37.626587	53.658516	30	1,451	2,231	7.142857	3	1,435	3,172	47	35	168	30	10.072762	4.660229	1.800252	206	98	7	1	8.3776	5.405144	4.139991	2.995713	2.153729	1.040777	0.5984	0.360343	0.217894	0.136169	0.082836	0.047308	248.83333	14.911697	2.951958	36	1.081029	2.5	0.888889	0.4375	0.493333	0.069444	0.16	0.111111	0.037037	0.015625	0	0.166667	0.046784	0.027344	0.044848	0.006313	0.017778	0.018519	0.012346	0.015625	0	0.356223	953	26.581745	37.626587	42.426044	7.5	0	0	0	9	0	0	0	0	0	0	0	0	0	0	0	0	281.95239	282.25949	281.5119	316.05457	328.4772	1.958834	1.957269	1.961052	1.801053	1.751586	9	5	0.8	1.684842	9.803119	6.843337	5.865636	4.52684	3.459064	1.997007	9.803119	6.843337	5.865636	4.52684	3.459064	1.997007	0.700223	0.456222	0.308718	0.205765	0.133041	0.090773	2.75776	82.291832	10.458692	5.143445	6.139281	3.842408	0.559524	0.302223	0.155255	0.091789	30.166666	0	0	0	2	0	14	15	12	12	2	2	1	1	22	-10	0.857143	-1.666667	0.166667	275.02563	1.780932	273.24469	26.35972	34.319988	24.663788	0	2.646255	5.680174	0	0	17.775217	163.58049	1.780932	0	17.775217	0	0	17.159994	22.563574	85.600815	99.801132	5.680174	0	0	0	24.663788	196	4-[(4-fluorophenyl)methyl]piperidin-1-ium	{ "generated_text": "The molecule is an ammonium ion derivative and a member of pyrrolidines. It is a conjugate acid of a pyrrolidinium ion. It derives from a hydride of a pyrrolidine." }
O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccccc1)N	BACE_197	0	null	3.208309	241.28841	2.3411	2	1	2	18	2	2	3	60.91	40.834	70.988701	32.602001	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	1	0	6	2	0	1	3	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	0	0	0	0	3.5964	2.5541	0	20.9524	3.2944	0	0.8606	5.9338	0	0	0	8.8819	0	0	0	0	0	0	0	6.0351	0	2.6899	0	14.339	0	0	0	0	0	0	0	0	0	0	3.5964	2.5541	0	3.4921	1.6472	0	0.8606	1.9779	0	0	0	8.8819	0	0	0	0	0	0	0	6.0351	0	2.6899	0	14.339	0	0	0	0	0	0	0	0	0	0	98	236	118	250	27	13.235463	1.928572	2.086115	0.274872	628	4.104575	17.989639	16	2.441069	0.269405	59.253693	56.496033	76.092484	38.5	2,798	4,528	11.555555	7	2,843	7,229	69.777779	51	338	45	16.080099	4.679013	1.753508	303	141	7.833334	1.203704	10.205935	6.049654	4.795832	3.554728	2.370421	1.558338	0.566996	0.302483	0.165374	0.093545	0.050434	0.029403	477.5	43.698402	3.194902	108	0.907448	3.5	2.333333	1.576389	1.045556	0.427222	0.259637	0.236111	0.123457	0.06125	0.012346	0.175	0.089744	0.058385	0.052278	0.025131	0.018546	0.018162	0.012346	0.01225	0.012346	0.46184	2,013	37.838024	56.496033	53.884506	9.25	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	0	486.75595	487.1008	486.81152	571.47681	594.12006	1.96654	1.965227	1.966331	1.699791	1.641699	10	5	1	1.540276	12.698306	8.664703	8.00667	6.827142	5.159244	3.432147	12.698306	8.664703	8.00667	6.38831	5.159244	3.341425	0.705461	0.433235	0.276092	0.182523	0.109771	0.065518	3.10446	130.39993	13.005	6.43787	5.26749	4.651361	0.59246	0.356243	0.18658	0.107303	40.833332	1	0	0	2	0	18	20	15	15	3	3	1	1	27	-12	0.833333	-1.6	0.2	290.04868	0	290.04868	13.383018	71.237137	47.451828	0	2.34534	0	4.988153	0	0	150.64319	0	30.490465	9.441768	0	0	42.899986	5.403579	95.907784	69.561089	20.071724	9.368159	0	6.904104	0	197	2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4-one	{ "generated_text": "The molecule is a member of the class of pyridines that is pyridine which is substituted by a (2-amino-4-cyclopropyl)(hydroxy)methyl group at position 2 and by a pyridin-4-yl group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of pyridines, a member of cyclopropanes, an aromatic amine and a primary amino compound." }
Clc1cc(ccc1)CN1C(=O)C(NC1=N)(C)C	BACE_198	0	null	3.154902	251.7121	2.1441	2	1	2	17	0	0	2	56.189999	42.028999	66.623299	29.625999	1	1	0	1	0	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	1	0	2	1	0	4	0	0	2	2	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	8.079001	1.7787	0	12.7894	0	0	2.3341	3.6047	0	0.5093	0	0	0	10	4.9451	0	0	0	0	0	2.8529	0	0	15.2122	0	0	0	0	0	0	0	0	7.2551	0	4.0395	1.7787	0	3.1973	0	0	1.1671	1.8023	0	0.5093	0	0	0	10	4.9451	0	0	0	0	0	2.8529	0	0	15.2122	0	0	0	0	0	0	0	0	7.2551	0	90	215.60493	105	223.11111	25	11.038239	1.714286	1.914216	0.300989	511	3.757353	16.811506	14	2.1163	0.257825	159.21056	52.414288	69.356506	36.833332	2,164	3,453.3333	9.301038	7	2,061	5,035.5557	60.117645	43	291	37	19.804129	5.01637	1.948752	229	112	6.588235	0.955017	9.749934	5.331468	4.619825	2.710351	1.712842	0.914524	0.573526	0.296193	0.171105	0.082132	0.046293	0.023449	412.20001	20.464563	2.982334	30	0.888578	5.5	2.666667	2.236111	0.742222	0.500278	0.383719	0.252622	0.040816	0	0	0.305556	0.098765	0.089444	0.041235	0.031267	0.023982	0.021052	0.010204	0	0	0.621506	1,485	35.334919	52.414288	52.351913	9.166667	6	9	0	0	19	0	0	0	0	7	0	0	0	0	0	0	407.12326	414.61938	406.97522	535.97815	565.60687	2.402838	2.370212	2.403342	1.822724	1.723163	8	4	1	1.939949	13.129392	8.187359	8.404273	6.36655	4.831134	2.993206	12.629392	7.898684	7.996024	6.104361	4.562405	2.627258	0.742905	0.438816	0.296149	0.184981	0.123308	0.077272	2.797127	117.09349	13.877605	5.214804	5.306817	4.257	0.607423	0.34419	0.170864	0.091636	42.027779	0	0	1	1	0	17	18	11	11	2	2	1	1	20	-9	0.647059	-1.636364	0.181818	296.1254	0	296.1254	34.014042	28.7836	45.990231	0	18.427116	1.91697	0	0	0	166.99344	0	33.719196	6.779002	0.447259	0	44.06707	40.417698	95.752838	37.512234	10.035862	19.414068	7.98017	0	0	198	2-amino-3-[(3-chlorophenyl)methyl]-5,5-dimethylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by methyl groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid." }
Clc1cc2nc(n(c2cc1)CCCO)N	BACE_199	0	null	3.113509	225.6748	1.4887	2	2	3	15	0	0	2	64.07	36.278999	58.8172	27.117001	0	1	0	1	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	3	0	3	0	0	0	2	2	0	0	1	0	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	6.3445	0	9.0754	0	0	0	2.8471	3.5454	0	0	8.843	0	0	0	0	0	0	0	5.5431	0	3.3217	13.2692	0	0	0	0	0	0	0	0	0	7.0072	0	0	2.1148	0	3.0251	0	0	0	1.4235	1.7727	0	0	8.843	0	0	0	0	0	0	0	5.5431	0	3.3217	13.2692	0	0	0	0	0	0	0	0	0	7.0072	0	76	187.60493	89	196.11111	21	10.345092	1.836735	1.993063	0.310909	363	3.457143	14.967963	11	2.232263	0.270969	27.549955	43.282539	57.821026	32.833332	1,548	2,543.6667	9.093333	5	1,449	3,761.4443	48.400002	35	201	40	14.985487	2.776486	1.354461	205	100	6.666667	1.111111	8.150327	4.742574	3.331837	2.279639	1.485385	0.901746	0.543355	0.296411	0.151447	0.078608	0.04244	0.02147	278.96552	15.638095	2.286383	29	0.889233	3	1.777778	1.576389	0.693333	0.496944	0.15678	0.074653	0.0451	0	0	0.1875	0.080808	0.075066	0.040784	0.038226	0.01742	0.018663	0.02255	0	0	0.481018	991	30.049206	43.282539	48.434185	8.166667	6	16	0	0	15	0	0	0	0	9	0	0	0	0	0	0	261.7269	268.17938	261.58499	356.61023	376.95929	2.739814	2.688345	2.740841	2.034555	1.923272	9	5	0.8	1.941302	11.336499	7.508221	6.769476	5.411995	4.289998	3.315644	10.836499	7.219545	6.361228	5.149807	4.055289	2.846911	0.722433	0.451222	0.289147	0.17758	0.115865	0.076944	2.693538	96.935982	11.927259	5.190495	4.871928	4.127225	0.568095	0.331181	0.189561	0.117648	36.277779	0	0	1	1	0	15	16	9	11	2	0	0	0	22	-11	0.6	-2.444444	0	255.20023	0	255.20023	17.748007	55.231537	37.70182	0	9.067244	1.91697	8.59645	0	0	124.93819	16.337582	12.853045	9.441768	0	0	26.907076	30.189354	59.045383	62.797802	20.071724	9.368159	8.188327	0	0	199	3-(2-amino-5-chlorobenzimidazol-1-yl)propan-1-ol	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 2-hydroxyethyl group at position 5. It has a role as a metabolite. It is a member of pyrazoles and a primary alcohol. It derives from a hydride of a 1H-pyrazole." }
Clc1cc(ccc1)CCc1cccnc1N	BACE_201	0	null	3	232.70869	3.5698	1	1	3	16	0	0	2	38.91	34.778999	68.057999	32.360001	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	2	0	7	0	0	0	4	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	4.9948	0	23.410601	0	0	0	8.2609	0	0	0	8.965	0	0	0	0	0	0	0	5.6438	0	0	0	0	0	0	0	0	0	0	0	0	7.3173	0	0	2.4974	0	3.3444	0	0	0	2.0652	0	0	0	8.965	0	0	0	0	0	0	0	5.6438	0	0	0	0	0	0	0	0	0	0	0	0	7.3173	0	78	169.60493	87	182.11111	20	11.325921	1.92	2.029664	0.297141	481	4.008333	16.392693	10	2.227217	0.296917	16.031219	45.669842	65.296852	33.333332	2,077	3,149	9.125	4	2,053	4,538.3335	60.125	45	242	32	9.445084	1.809719	1.051363	244	117	7.3125	1.0625	8.858193	5.193279	3.677687	2.49814	1.633696	0.799509	0.553637	0.305487	0.167168	0.096082	0.054457	0.033313	391.16666	20.598007	3.648696	36	0.916461	3	1.555556	0.75	0.604444	0.291667	0.124082	0.164931	0.07357	0.015625	0	0.176471	0.070707	0.0375	0.043175	0.024306	0.009545	0.013744	0.009196	0.007813	0	0.392456	1,510	31.180952	45.669842	50.442348	7.916667	2	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	378.05603	384.72842	377.86063	412.67233	417.31009	2.119484	2.092836	2.120273	1.973864	1.954481	9	5	0.8	1.690336	11.880469	8.042695	7.145222	5.542011	4.362336	2.383762	11.380469	7.75402	6.736974	5.279823	4.093607	2.206986	0.711279	0.456119	0.306226	0.20307	0.136454	0.091958	2.923018	99.681709	12.901053	6.405054	6.719933	5.164496	0.566964	0.316084	0.158946	0.080989	34.777779	0	0	0	2	0	16	17	12	12	2	2	1	1	22	-10	0.75	-1.666667	0.166667	273.40475	0	273.40475	8.328649	64.333031	40.27565	10.921895	5.29251	1.91697	0	0	7.026261	135.30978	0	12.853045	9.441768	0	0	52.647068	39.361153	56.668633	75.335098	27.097986	0	0	0	0	201	3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of cyclohexanols carrying a single amino substituent at position 1. It is a member of cyclohexanols and a primary amino compound." }
n1ccc2c(cccc2)c1N	BACE_202	0	null	3	144.1732	1.383	1	1	0	11	0	0	2	38.91	24.000999	45.3652	22.153999	0	0	0	1	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	0	0	0	1	2	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	18.9247	0	0	0	1.4259	3.8859	0	0	8.3799	0	0	0	0	0	0	0	5.2287	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.1541	0	0	0	1.4259	1.943	0	0	8.3799	0	0	0	0	0	0	0	5.2287	0	0	0	0	0	0	0	0	0	0	0	0	0	0	56	136	65	151	15	8.147867	2	2.097435	0.350331	140	2.545455	10.699553	9	1.494919	0.266598	5.656854	27.85	35.477543	23	655	1,106	3.223141	3	618	1,621	25.454546	19	71	12	5.302778	1.645093	1.066574	99	47	4.272728	0.661157	5.988666	3.46984	2.417328	1.704459	1.143019	0.485054	0.544424	0.289153	0.151083	0.081165	0.043962	0.024253	89.714287	6.780347	1.074945	35	0.86746	1.5	1.333333	0.6875	0.435556	0.0625	0	0	0	0	0	0.125	0.083333	0.045833	0.048395	0.020833	0	0	0	0	0	0.323395	285	20.933332	27.85	33.00486	5.5	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	93.14286	93.206848	93.152382	107.49856	111.46667	3.010952	3.009101	3.010676	2.656371	2.575504	5	3	0.666667	1.993176	7.681799	5.37701	4.616579	3.933154	3.259983	1.756504	7.681799	5.37701	4.616579	3.933154	3.259983	1.756504	0.698345	0.448084	0.288536	0.187293	0.125384	0.087825	2.323821	62.49115	7.638889	3.164063	2.844445	2.197266	0.569372	0.341873	0.188031	0.094232	24	0	0	0	2	0	11	12	10	12	2	0	0	0	24	-12	0.909091	-2.4	0	171.70027	17.562586	154.1377	0	47.173035	40.27565	28.484482	1.956327	0	0	0	0	53.810783	0	12.853045	9.441768	0	0	34.319988	10.536325	12.878222	64.572937	27.097986	0	0	0	0	202	isoquinolin-1-amine	{ "generated_text": "The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine." }
n1c2c(ccc1N)cccc2	BACE_203	0	null	3	144.1732	1.8115	1	1	0	11	0	0	2	38.91	24.000999	44.993198	22.153999	0	0	0	1	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6	0	0	0	1	2	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	19.0119	0	0	0	1.4267	3.6861	0	0	8.2595	0	0	0	0	0	0	0	5.3466	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.1686	0	0	0	1.4267	1.8431	0	0	8.2595	0	0	0	0	0	0	0	5.3466	0	0	0	0	0	0	0	0	0	0	0	0	0	0	56	136	64	152	14	8.147867	2	2.097435	0.350331	144	2.618182	10.797481	9	1.823068	0.277533	6	27.633333	35.775242	23	672	1,129	3.322314	3	638	1,649	26.181818	20	68	15	5.36367	1.512761	1.093796	108	51	4.636364	0.760331	5.988666	3.473923	2.428818	1.619958	1.081796	0.498266	0.544424	0.289494	0.151801	0.080998	0.043272	0.023727	91.14286	6.888315	1.207208	35	0.868481	2	1.111111	0.4375	0.555556	0.083333	0.04	0	0	0	0	0.166667	0.069444	0.03125	0.069444	0.020833	0.04	0	0	0	0	0.397639	305	20.780952	27.633333	32.857964	5.5	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	94.095238	94.190353	94.10939	115.43479	121.33334	2.978583	2.975702	2.978154	2.458862	2.348665	6	3	1	1.932319	7.681799	5.360173	4.722841	3.801872	3.108069	1.852729	7.681799	5.360173	4.722841	3.801872	3.108069	1.852729	0.698345	0.446681	0.295178	0.190094	0.124323	0.088225	2.344393	61.877869	7.638889	3.164063	3.265306	2.197266	0.570563	0.324663	0.1773	0.101298	24	0	0	0	2	0	11	12	10	12	2	0	0	0	24	-12	0.909091	-2.4	0	171.70027	0	171.70027	0	64.333031	29.513493	0	1.956327	0	4.298225	0	7.026261	64.572937	0	12.853045	9.441768	0	0	25.739992	25.739992	1.956327	68.871162	27.097986	0	0	0	0	203	quinolin-2-amine	{ "generated_text": "The molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by an amino group at position 1 and a methyl group at position 4. It has a role as a neurotoxin. It is a primary amino compound and a tetrahydropyridine." }
OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C	BACE_231	1	null	10.522879	1,350.4733	-3.9501	12	15	40	97	0	12	5	525.06	275.00201	335.81812	148.005	1	1	0	1	1	0	1	1	1	0	1	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	6	11	0	15	14	0	13	3	4	0	1	1	0	0	9	2	0	0	0	0	0	0	2	10	0	0	3	3	0	0	0	0	0	0	28.502001	17.8356	0	53.6022	9.1504	0	7.221	6.9911	9.0398	0	8.42	10.1531	0	0	51.710201	10.9238	0	0	0	0	0	0	36.496498	197.4346	0	0	46.211601	62.797501	0	0	0	0	0	0	4.7503	1.6214	0	3.5735	0.6536	0	0.5555	2.3304	2.2599	0	8.42	10.1531	0	0	5.7456	5.4619	0	0	0	0	0	0	18.248301	19.7435	0	0	15.4039	20.932501	0	0	0	0	0	0	480	1,446	547	1,263	149	62.999264	1.737313	1.914539	0.125989	71,522	15.361255	72.188347	49	4.323097	0.186222	388,000,000,000,000,000	581.6908	705.80597	218.5	296,100	518,719	255.2252	34	305,013	935,012	1,474.6804	1,054	40,806	1,120	219.64426	7.257963	3.322736	6,346	3,048	31.42268	5.03688	54.732189	31.735069	24.783628	16.080723	10.420991	6.732323	0.564249	0.314209	0.178299	0.095719	0.053441	0.029144	69,967.992	2,455.8259	15.893091	5,046	0.942626	24	12.444445	6.895834	6.505556	4.458611	3.142222	3.084219	2.28499	1.503457	1.502708	0.237624	0.089528	0.046281	0.041174	0.024633	0.016803	0.016064	0.011146	0.007593	0.007993	0.490847	787,536	247.6337	581.6908	290.75412	58.75	1,056	3,387	0	0	0	0	2,323	0	0	0	0	0	0	0	0	0	64,440.191	64,528.855	64,453.938	85,287.125	90,948.875	1.338598	1.336731	1.338311	1.010475	0.94728	41	21	0.952381	1.210186	71.792862	45.845371	42.446686	32.031887	23.777504	18.526358	71.792862	45.845371	42.446686	32.031887	23.777504	17.920858	0.740133	0.453915	0.305372	0.190666	0.121936	0.08109	8.304133	1,252.0002	87.633759	44.8424	38.208008	40.512455	0.582757	0.325394	0.164365	0.096077	269	0	0	2	3	0	97	101	24	28	5	1	0.2	5	55	-27	0.247423	-2.25	0.041667	1,734.2042	82.471603	1,651.7325	267.75031	144.81696	547.73535	21.84379	11.851419	0	8.59645	0	0	731.60992	181.10986	199.01541	54.232014	0	0	145.90858	67.045227	513.69122	297.96426	121.6719	28.371866	80.218018	7.98017	36.995682	231	None	{ "generated_text": "The molecule is a peptide anion that is the conjugate base of pyroglutamyloxymethyl-L-ornithine, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a pyroglutamyloxymethyl-L-ornithine." }
S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C	BACE_232	1	null	9.522879	658.85022	2.1491	8	5	19	45	0	6	1	206.2	117.583	170.2821	69.700996	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	1	0	0	0	0	0	0	1	0	0	10	5	0	1	8	0	4	2	0	0	0	0	0	0	4	0	0	0	0	1	0	1	1	6	1	0	0	0	0	0	0	1	0	0	46.528599	11.0315	0	3.6202	12.0912	0	5.168	4.4516	0	0	0	0	0	0	23.9298	0	0	0	0	6.4111	0	3.2154	18.746901	108.6275	8.1709	0	0	0	0	0	0	-2.7513	0	0	4.6529	2.2063	0	3.6202	1.5114	0	1.292	2.2258	0	0	0	0	0	0	5.9824	0	0	0	0	6.4111	0	3.2154	18.746901	18.104601	8.1709	0	0	0	0	0	0	-2.7513	0	0	216	598.02368	238	475.30768	62	26.183245	1.59292	1.789346	0.195429	8,439	8.524242	39.84306	21	3.49744	0.220493	1,300,000,000	198.44333	265.76999	99.666664	32,990	53,103.848	64.420738	17	31,708	81,299	375.06668	259	5,223	277	85.807991	6.328479	5.421729	1,484	754	16.755556	2.616296	28.638172	16.135956	13.894581	7.334432	4.769139	3.027229	0.636404	0.358577	0.220549	0.109469	0.063589	0.0344	8,315.2002	0	8.00607	5	1.07573	14.5	5.777778	3.916667	3.245	1.944444	1.376417	1.1875	0.94483	0.624691	0.638512	0.322222	0.091711	0.063172	0.047721	0.025585	0.019117	0.016964	0.012943	0.008924	0.010135	0.608359	51,869	102.18651	198.44333	140.88385	27.777779	127	370	45	0	0	0	222	46	0	0	0	0	0	0	0	0	7,340.1846	7,483.7393	7,341.9746	10,455.507	11,122.604	3.312108	3.25122	3.311306	2.341752	2.204354	22	11	1	2.898555	34.895535	21.619951	22.001644	13.534882	10.143131	8.132945	34.645535	20.693174	20.619251	13.097601	9.60759	7.308233	0.769901	0.459848	0.32729	0.195487	0.128101	0.088051	4.935628	417.67828	43.521976	20.882914	20.576799	20.197016	0.59119	0.301657	0.149278	0.088586	117.13889	0	0	1	0	0	45	45	5	5	1	1	1	1	9	-4	0.111111	-1.6	0.2	932.93591	0	932.93591	144.86598	30.084743	191.13843	9.751966	0	0	9.976306	0	0	547.11847	16.638498	77.124977	67.079109	11.530024	0	72.140068	33.299091	490.37335	72.910133	40.463421	8.849284	32.128838	0	10.399104	232	(3,5-dimethylpyrazol-1-yl)methyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate	{ "generated_text": "The molecule is a hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone calcium." }
OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C	BACE_233	1	null	9.522879	933.03271	-3.1736	7	8	31	66	0	9	1	382.98999	201.83299	221.8401	94.317001	1	1	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	1	0	0	0	0	0	0	7	9	0	5	12	0	10	1	0	0	1	0	0	0	6	0	0	0	0	0	0	0	1	6	0	0	4	4	0	0	0	0	0	0	33.790699	15.0614	0	17.0846	10.5744	0	3.0429	2.0815	0	0	7.9105	0	0	0	34.170601	0	0	0	0	0	0	0	19.240101	116.2779	0	0	60.529999	82.181801	0	0	0	0	0	0	4.8272	1.6735	0	3.4169	0.8812	0	0.3043	2.0815	0	0	7.9105	0	0	0	5.6951	0	0	0	0	0	0	0	19.240101	19.3797	0	0	15.1325	20.545401	0	0	0	0	0	0	310	1,001	342	808	95	39.131027	1.622951	1.809217	0.15986	24,304	11.330536	53.765507	26	3.869803	0.20063	152,000,000,000,000	339.36453	434.45163	150.5	95,296	175,682	122.89256	23	92,632	313,652	736.48486	528	13,760	536	160.36026	6.63691	3.383657	3,000	1,518	23	3.363636	38.548714	21.89246	17.656431	10.372328	6.739235	4.234462	0.584071	0.331704	0.198387	0.10584	0.059639	0.032825	24,104.5	0	11.38358	6	0.995112	18.5	8	4.5625	4.871111	3.118056	2.142857	1.996528	1.555556	1.01125	1	0.280303	0.089888	0.048026	0.045954	0.024944	0.017281	0.016232	0.012153	0.00809	0.00885	0.542871	197,354	157.43634	339.36453	195.65846	42.25	204	1,136	0	0	0	0	1,406	0	0	0	0	0	0	0	0	0	22,179.643	22,206.912	22,184.027	28,860.109	30,647.434	3.432273	3.428009	3.431598	2.643712	2.489977	30	15	1	3.145345	50.421192	30.710009	28.968536	19.449425	14.259898	11.098001	50.421192	30.710009	28.968536	19.449425	14.259898	11.098001	0.763957	0.465303	0.325489	0.198464	0.126194	0.086031	6.259551	710.64124	64.015152	33.611919	28.592577	32.601089	0.580285	0.303735	0.148541	0.090738	193.83333	0	0	0	1	0	66	66	6	6	1	1	1	1	11	-5	0.090909	-1.666667	0.166667	1,288.1761	107.60833	1,180.5677	256.91922	59.538486	356.43182	0	2.646255	0	0	0	0	612.64032	196.00017	114.40902	33.895008	0	0	115.04005	28.715675	507.48029	128.07826	71.172615	0.319971	48.08918	7.98017	36.995682	233	None	{ "generated_text": "The molecule is a peptide anion that is the conjugate base of adipoyl-gamma-glutamyltyramine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an adipoyl-gamma-glutamyltyramine." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)C(O)C1[NH2+]CC(Oc2ccccc2)C1	BACE_234	1	null	9.154902	608.69531	3.0735	5	3	11	44	0	5	5	104.71	107.668	160.4505	73.698997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	2	7	0	11	5	0	2	7	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	2	0	0	0	2	0	0	0	0	0	8.289	18.2621	0	37.18	6.9554	0	2.4487	11.1198	0	0	0	0	4.9522	0	5.9021	0	0	0	0	0	4.0068	0	18.126301	36.419201	18.0961	0	0	0	35.4958	0	0	0	0	0	4.1445	2.6089	0	3.38	1.3911	0	1.2243	1.5885	0	0	0	0	4.9522	0	5.9021	0	0	0	0	0	4.0068	0	18.126301	18.2096	9.048101	0	0	0	17.7479	0	0	0	0	0	230	635	268	577	67	31.728422	1.913044	2.056696	0.177532	7,365	7.785412	38.68528	30	3.291248	0.204035	18,374.791	202.5834	254.84526	97.5	31,652	52,171	58.626034	15	33,392	89,964	334.77274	224	4,874	262	71.205696	6.669	2.403844	1,438	668	15.181818	2.070248	25.048052	15.103947	11.813895	8.411647	5.601336	3.902021	0.569274	0.314666	0.176327	0.09781	0.053346	0.031984	6,355.3667	480.32031	5.824042	5,400	0.943997	10	4.222222	3.659722	2.547778	1.629445	1.142041	0.996563	0.725655	0.524066	0.437406	0.208333	0.063018	0.054623	0.036397	0.022631	0.015644	0.013113	0.00994	0.007707	0.006834	0.431407	40,938	107.22369	202.5834	134.05101	24.75	20	93	0	52	0	0	86	0	104	0	0	0	0	0	4	0	6,264.7144	6,271.6733	6,262.8843	8,201.5742	8,692.9678	1.431419	1.429927	1.431671	1.111189	1.051736	20	10	1	1.223951	31.216602	21.193913	19.365324	15.663827	12.512955	9.234565	31.216602	21.193913	19.365324	15.663827	12.512955	8.4624	0.709468	0.44154	0.289035	0.182138	0.119171	0.075557	5.150025	456.33002	35.196232	16.815805	16.031528	13.451203	0.580114	0.334901	0.186499	0.102974	107.66666	0	0	2	3	0	44	48	28	28	5	5	1	1	51	-23	0.636364	-1.642857	0.178571	752.25409	1.780932	750.47314	73.028496	111.01847	104.15181	9.751966	10.007607	16.425537	0	0	35.550434	392.31976	38.175629	35.876671	43.034393	0	0	25.739992	88.436226	201.8661	240.46561	30.424416	0	23.571255	0	24.663788	234	N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenoxypyrrolidin-1-ium-2-yl)propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_236	1	null	9	851.9549	3.9826	8	5	20	60	0	6	4	200.85001	160.41901	219.97549	100.001	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	6	3	0	16	6	0	4	8	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	2	0	0	0	2	0	0	1	0	0	24.698601	5.3323	0	53.082199	4.9976	0	4.0681	10.6052	0	0	0	0	0	0	22.6754	0	0	0	0	0	2.8796	0	18.262899	108.1239	18.122601	0	0	0	34.9893	0	0	-3.0592	0	0	4.1164	1.7774	0	3.3176	0.8329	0	1.017	1.3257	0	0	0	0	0	0	5.6688	0	0	0	0	0	2.8796	0	18.262899	18.0207	9.0613	0	0	0	17.4946	0	0	-3.0592	0	0	302	908.02368	345	747.76923	94	39.588608	1.760391	1.934425	0.158933	17,226	9.732204	49.40102	34	3.573721	0.185791	953,000,000	308.43524	379.89642	133.16667	71,265	122,368.08	98.41333	21	72,931	213,889.77	574.20001	380	11,652	480	120.65048	7.027398	5.632498	2,362	1,137	18.950001	2.556667	34.446476	19.709003	15.299154	10.027303	6.199008	3.443917	0.574108	0.312841	0.173854	0.094597	0.049198	0.026492	15,970.667	676.81445	7.672827	1,296	0.938524	15.5	7.555556	4.375	3.848889	2.888889	1.797551	1.59375	1.348451	0.96875	0.900724	0.246032	0.085859	0.046543	0.040946	0.028889	0.016958	0.01423	0.011829	0.00828	0.007832	0.499564	116,755	148.35054	308.43524	188.97934	35.527779	86	346	40	114	0	0	308	70	194	0	0	26	0	0	4	0	14,522.445	14,704.008	14,521.178	19,534.982	20,615.887	1.738038	1.718431	1.738066	1.300054	1.232696	25	13	0.923077	1.473218	44.397324	29.24684	28.035824	21.189035	16.142893	10.520351	44.147324	28.352503	26.625139	20.38817	15.721297	10.228831	0.735789	0.45004	0.302558	0.192341	0.124772	0.078683	6.036779	671.9657	53.001495	25.911316	21.956339	22.888975	0.587698	0.332465	0.164438	0.086646	159.97223	0	0	0	4	0	60	63	24	24	4	4	1	1	44	-20	0.4	-1.666667	0.166667	1,036.9575	0	1,036.9575	110.24324	154.14862	195.22806	9.751966	10.007607	21.1099	0	0	35.550434	500.91776	36.394699	78.532349	55.88744	33.175568	0	106.41142	39.931225	290.24533	304.41812	52.429832	0	39.531593	0	0	236	3-N-[6-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide	{ "generated_text": "The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2,5-bis(methanesulfonyl)benzoic acid with the amino group of 1-[(2-aminoethyl)(methyl)amino]-2,2-dimethylpropane-1,3-diamine. It is a carbamate ester, a sulfonamide, a primary amino compound, a member of benzamides and a secondary carboxamide." }
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N	BACE_238	1	null	9	458.53549	3.3973	5	0	4	33	0	2	5	136.08	75.751999	125.9997	57.421001	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	1	1	0	0	0	0	0	1	0	0	0	2	2	0	9	1	1	2	6	0	1	0	1	0	0	0	0	1	0	1	1	2	0	0	1	1	0	0	0	0	0	1	0	0	0	7.3495	4.1587	0	30.041901	0.9221	3.031	2.6353	11.2375	0	0.3058	0	9.6695	0	0	0	0	10.751	0	7.03	6.3382	6.8569	0	0	16.871099	7.5343	0	0	0	0	0	2.6363	0	0	0	3.6747	2.0793	0	3.338	0.9221	3.031	1.3177	1.8729	0	0.3058	0	9.6695	0	0	0	0	10.751	0	7.03	6.3382	3.4284	0	0	16.871099	7.5343	0	0	0	0	0	2.6363	0	0	0	184	466.44446	226	485.66666	60	24.561384	1.950739	2.104935	0.201778	3,056	5.787879	30.019314	29	2.912919	0.203182	642.58075	142.95734	171.52711	71	13,376	22,089.666	34.279156	13	14,095	38,124.668	185.21213	123	2,053	154	34.377583	6.317901	2.061321	816	374	11.333333	1.69697	18.22588	10.434083	8.155008	6.290844	4.120479	2.989064	0.552299	0.282002	0.148273	0.079631	0.040797	0.022141	2,260.3679	224.62534	3.66072	5,220	0.846007	8	4.888889	2.597222	2.911111	1.646667	0.92517	0.777069	0.552312	0.355324	0.234164	0.216216	0.088889	0.043287	0.049341	0.029939	0.017792	0.015541	0.011751	0.008883	0.008363	0.48164	13,037	82.454323	142.95734	104.53739	16.944445	91	75	30	0	0	0	8	13	0	0	0	0	0	0	0	0	2,391.6667	2,421.3577	2,392.0559	3,047.1819	3,195.5366	1.698827	1.673144	1.698571	1.353183	1.297297	15	8	0.875	1.340045	23.518114	16.399981	15.146253	14.15154	10.964279	9.444069	23.164562	15.945857	14.611178	13.421984	10.346862	7.855005	0.701956	0.430969	0.265658	0.169899	0.102444	0.06284	4.187989	334.44141	25.162222	10.46932	8.259852	7.982769	0.591378	0.368016	0.198122	0.116224	75.75	0	0	2	3	0	33	37	26	27	5	4	0.8	1.25	50	-23	0.787879	-1.769231	0.153846	495.31299	0	495.31299	49.542377	63.103588	83.641495	17.130651	34.074226	0	1.444944	0	14.433347	231.94238	9.751966	31.49634	19.148586	18.7297	15.935058	25.739992	54.19133	127.03859	146.95439	21.561594	16.785292	7.98017	0	0	238	3-[5-[2-amino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile	{ "generated_text": "The molecule is a member of the class of thiazolidinone that is 1,3-dioxo-2,3-dihydrothiazolidin-4-one bearing additional cyano and 4-methoxy-3-methylphenyl substituents at positions 4 and 5 respectively. It has a role as an antineoplastic agent, an EC 1.14.14.14 (aromatase) inhibitor and an apoptosis inducer. It is a member of thiazolidinones, a nitrile, an aromatic ether and a member of benzenes." }
Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC	BACE_240	1	null	8.769551	373.8797	1.7465	2	1	2	25	0	1	3	99.059998	53.862999	90.202003	44.356998	1	1	0	1	0	1	1	1	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	1	0	3	1	0	4	0	2	2	5	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	1	0	12.0113	1.9642	0	12.4541	0	8.3792	4.0496	9.4138	0	0.7978	0	0	0	0	5.9017	0	0	0	0	5.6709	3.436	0	0	15.6662	0	0	0	0	0	0	2.6049	0	8.1222	0	4.0038	1.9642	0	3.1135	0	4.1896	2.0248	1.8828	0	0.7978	0	0	0	0	5.9017	0	0	0	0	5.6709	3.436	0	0	15.6662	0	0	0	0	0	0	2.6049	0	8.1222	0	134	315.04938	160	327.44446	42	17.106665	1.796407	1.982317	0.241778	1,501	5.003334	23.904274	20	2.75908	0.234935	1,098.1224	93.055748	119.17966	53.333332	6,348	10,023.889	20.256001	10	6,346	15,598	120.08	86	852	99	24.770823	5.219521	1.886965	522	249	9.96	1.488	14.182746	7.690013	6.096883	4.124198	2.659933	1.587226	0.56731	0.284815	0.152422	0.077815	0.040302	0.020885	1,157.1333	77.351486	3.629589	180	0.854446	7	4	2.534722	2.002778	1.083611	0.634422	0.437535	0.281439	0.17	0.119682	0.259259	0.1	0.060351	0.050069	0.032837	0.020465	0.018231	0.013402	0.01	0.009206	0.564614	5,718	57.232471	93.055748	80.644966	12.861111	31	19	17	0	22	0	0	5	0	6	0	0	3	0	0	0	1,074.5658	1,175.8505	1,074.2758	1,352.0626	1,344.5654	2.308604	2.094487	2.309139	1.851181	1.877689	13	7	0.857143	1.647036	19.043423	12.533278	12.243354	10.725833	8.728459	6.433336	18.189871	11.836354	11.272611	9.371946	7.488858	4.856132	0.727595	0.438383	0.281815	0.176829	0.113468	0.068396	3.51332	211.27827	20.684034	8.538168	7.127145	7.06415	0.594381	0.354703	0.189204	0.102351	57.861111	0	0	1	2	0	25	27	17	17	3	3	1	1	31	-14	0.68	-1.647059	0.176471	408.92545	38.900871	370.02457	53.680904	11.623604	91.584236	21.84379	3.423681	1.91697	2.199961	28.375778	0	194.27652	0	27.380104	17.304094	0.447259	29.973072	26.907076	36.607487	164.48135	53.766968	10.035862	0	7.98017	0	34.041992	240	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C	BACE_241	1	null	8.744727	659.81482	2.6861	5	4	15	47	0	4	4	150.03	112.919	181.0948	85.565002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	0	4	3	0	17	3	0	2	7	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	1	0	0	15.4474	7.8448	0	63.229698	3.5717	0	2.0359	15.415	0	0	0	0	5.0222	0	11.5685	0	0	0	0	0	2.9965	0	17.9811	69.641197	8.0956	0	0	0	0	0	0	-2.8956	0	0	3.8619	2.6149	0	3.7194	1.1906	0	1.0179	2.2021	0	0	0	0	5.0222	0	5.7843	0	0	0	0	0	2.9965	0	17.9811	17.410299	8.0956	0	0	0	0	0	0	-2.8956	0	0	238	611.02368	272	530.76923	72	32.303787	1.837134	1.988369	0.175944	8,942	8.271971	40.884171	28	3.362343	0.202322	170,817.95	218.59552	278.21252	100.66666	37,472	59,587.691	67.713898	15	38,646	97,356.156	380.51065	259	5,711	303	64.791801	6.821653	5.435645	1,583	754	16.042553	2.17655	27.388451	16.04192	12.259027	8.393478	5.317885	3.028176	0.582733	0.320838	0.177667	0.099922	0.053179	0.029117	8,016.6665	430.85007	6.370674	1,296	0.962515	11	5.333334	2.9375	2.577778	2.201389	1.386939	0.84375	0.937264	0.745	0.537394	0.22	0.077295	0.040799	0.037359	0.029352	0.017556	0.010547	0.012016	0.008869	0.006475	0.453793	52,305	112.77581	218.59552	149.34042	25.777779	39	162	23	0	0	0	136	38	0	0	0	0	0	0	0	0	7,325.0444	7,459.2021	7,326.2192	9,468.9746	9,870.9492	1.705578	1.677096	1.705308	1.329221	1.274304	21	11	0.909091	1.404617	34.226116	23.333248	22.068987	17.078806	12.677319	8.367366	33.976116	22.438911	20.658302	16.277943	12.255724	8.075846	0.722896	0.448778	0.299396	0.193785	0.122557	0.077652	5.308889	481.16092	40.273258	19.929947	17.518501	17.07753	0.582244	0.329852	0.162051	0.089785	112.47222	0	0	0	4	0	47	50	24	24	4	4	1	1	44	-20	0.510638	-1.666667	0.166667	823.51074	1.780932	821.7298	77.58493	162.72861	137.97887	9.751966	12.653861	9.749552	0	0	0	413.06293	28.171394	35.876671	13.558003	33.175568	0	102.95997	62.662544	169.47136	295.47968	33.920502	0	23.571255	0	24.663788	241	[2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-(1-phenylethylcarbamoyl)benzoyl]amino]-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of amidefenamic acid. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a amidefenamic acid." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OCCOC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_244	1	null	8.508638	896.00751	3.8517	9	5	23	63	0	6	4	210.08	166.91901	231.019	104.308	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	0	6	5	0	16	6	0	4	8	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	3	0	0	0	2	0	0	1	0	0	24.9447	9.5307	0	53.555401	5.1428	0	4.2523	10.8004	0	0	0	0	0	0	23.065399	0	0	0	0	0	2.9103	0	18.7022	109.901	27.7323	0	0	0	35.428501	0	0	-3.0619	0	0	4.1574	1.9061	0	3.3472	0.8571	0	1.0631	1.3501	0	0	0	0	0	0	5.7663	0	0	0	0	0	2.9103	0	18.7022	18.316799	9.2441	0	0	0	17.714199	0	0	-3.0619	0	0	314	952.02368	357	775.76923	97	41.668049	1.770492	1.937498	0.154917	19,228	9.845367	51.087822	34	3.549519	0.17783	1,070,000,000	331.27243	402.7681	140.16667	79,261	135,980.53	103.40337	21	80,870	236,877.84	610.41272	401	13,193	501	127.20407	7.152219	5.654208	2,473	1,194	18.952381	2.46712	36.268936	20.786354	15.927042	10.349277	6.413178	3.612898	0.575697	0.314945	0.175022	0.094948	0.049332	0.026565	17,896.666	723.14655	7.46818	1,296	0.944834	15.5	7.555556	4.375	3.928889	3	1.879184	1.71875	1.447216	1.04875	0.917253	0.234848	0.083028	0.045103	0.040091	0.028302	0.016484	0.014088	0.011395	0.008006	0.007056	0.481346	130,233	156.41464	331.27243	198.97934	37.527779	86	396	40	114	0	0	396	84	220	0	0	26	0	0	4	0	16,227.521	16,419.658	16,226.612	22,192.496	23,472.25	1.792128	1.773088	1.792112	1.32135	1.250514	25	13	0.923077	1.521327	46.518646	30.74684	29.123358	21.843126	16.632751	11.02942	46.268646	29.852503	27.712673	21.042261	16.211157	10.737899	0.734423	0.452311	0.304535	0.193048	0.124701	0.078955	6.195291	719.862	55.97403	28.146484	23.983982	25.007494	0.582464	0.325431	0.161479	0.086978	166.47223	0	0	0	4	0	63	66	24	24	4	4	1	1	44	-20	0.380952	-1.666667	0.166667	1,104.4662	0	1,104.4662	123.91779	154.14862	205.23228	9.751966	10.007607	21.1099	0	0	35.550434	544.7475	46.398933	78.532349	55.88744	33.175568	0	106.41142	39.931225	290.24533	361.92245	52.429832	0	39.531593	0	0	244	None	{ "generated_text": "The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2,5-bis(methoxymethyl)benzoic acid with the amino group of 1-[3-([4-(4-fluorophenyl)butanoyl]amino-2-oxoethyl)phenyl]ethylamine. A potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ethanolamines, a carboxamide, an organofluorine compound, a sulfone, a member of piperidines and a monocarboxylic acid amide." }
O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1	BACE_247	1	null	7.958607	419.53922	2.0543	2	0	6	31	0	0	4	80.610001	65.001999	120.3105	54.535	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	8	0	8	1	0	3	4	0	0	0	1	0	0	0	0	0	0	0	0	2	0	0	2	0	0	0	0	0	0	0	0	0	0	4.7192	24.7388	0	28.3668	2.3594	0	5.9794	9.5757	0	0	0	10.5824	0	0	0	0	0	0	0	0	8.9771	0	0	33.945702	0	0	0	0	0	0	0	0	0	0	4.7192	3.0923	0	3.5458	2.3594	0	1.9931	2.3939	0	0	0	10.5824	0	0	0	0	0	0	0	0	4.4886	0	0	16.9729	0	0	0	0	0	0	0	0	0	0	162	373	190	385	50	22.769625	1.957895	2.084448	0.209567	3,020	6.494624	29.466612	22	3.123394	0.248087	230.34105	121.73682	162.81569	66	13,158	19,579	33.76899	10	13,900	30,180	194.83871	141	1,669	136	28.939198	5.804139	1.665038	874	404	13.032258	2.03538	18.141281	11.154325	8.545349	6.479439	4.530176	2.353357	0.585203	0.328068	0.181816	0.104507	0.059608	0.030563	2,407.8667	193.19385	5.458022	1,260	0.984205	5.5	4	2.1875	1.76	0.881944	0.726531	0.519097	0.332829	0.2425	0.17335	0.161765	0.085106	0.04375	0.04093	0.021511	0.019119	0.014419	0.009509	0.007578	0.00642	0.403688	14,818	71.272461	121.73682	93.197807	16	22	48	0	0	0	0	10	0	0	0	0	0	0	0	0	0	2,560.7856	2,563.2407	2,561.166	3,137.5457	3,294.2354	1.488633	1.487184	1.48841	1.215413	1.15798	17	9	0.888889	1.259928	21.794317	15.024878	13.371107	11.685923	9.042356	5.793565	21.794317	15.024878	13.371107	11.685923	9.042356	5.793565	0.703043	0.441908	0.284492	0.188483	0.118978	0.075241	4.273853	274.78717	24.134949	11.421457	9.408	8.892139	0.581874	0.346327	0.176786	0.096088	67.5	0	0	0	4	0	31	34	22	24	4	2	0.5	2	46	-22	0.709677	-2	0.090909	548.15656	4.986916	543.16962	71.221458	68.639977	81.625107	0	7.361351	4.684363	0	0	0	314.6243	0	35.876671	14.262961	4.986916	0	56.248074	38.37645	252.49722	86.097252	20.071724	5.364648	12.664534	0	21.710098	247	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of azelastine. It is a conjugate acid of an azelastine." }
Clc1cc(cc(C)c1NC(=O)C)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N	BACE_249	1	null	7.69897	485.98639	3.7703	5	1	7	33	0	0	3	146.94	79.947998	130.4534	59.173	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	0	4	1	0	6	0	0	3	9	0	0	0	1	0	0	2	0	0	0	1	1	0	0	0	2	1	0	0	0	0	0	1	0	1	0	14.7064	1.8697	0	19.8472	0	0	2.5071	15.676	0	0	0	9.4135	0	0	9.7555	0	0	0	5.6822	5.662	0	0	0	29.8815	7.3917	0	0	0	0	0	2.0321	0	8.019	0	3.6766	1.8697	0	3.3079	0	0	0.8357	1.7418	0	0	0	9.4135	0	0	4.8778	0	0	0	5.6822	5.662	0	0	0	14.9408	7.3917	0	0	0	0	0	2.0321	0	8.019	0	168	454.04938	195	445.11111	51	22.194262	1.783784	1.959234	0.212266	3,718	7.041667	31.151531	21	3.222001	0.253823	19,002.096	130.55405	178.13177	71.833336	15,479	25,386.223	36.949493	12	15,666	41,710.816	225.33333	165	1,991	164	38.242279	5.894367	2.14603	999	479	14.515152	2.10652	18.653944	9.988972	7.297345	4.783894	3.127716	1.750299	0.565271	0.285399	0.148925	0.07716	0.041154	0.020837	3,195.3999	163.31117	6.674893	180	0.856198	8	4	2.75	2.566667	1.114722	0.887392	0.533022	0.361804	0.281883	0.220178	0.228571	0.081633	0.053922	0.050327	0.024233	0.022754	0.014806	0.010964	0.008542	0.007103	0.495751	19,820	74.750847	130.55405	106.13282	18.111111	56	118	29	0	33	0	38	25	0	29	0	0	11	0	0	0	2,842.6514	2,872.6138	2,842.7439	3,727.4204	3,937.5557	1.892706	1.874252	1.892582	1.453008	1.37612	19	10	0.9	1.450127	24.974144	16.43158	15.447244	12.241282	10.115556	7.53315	24.120592	15.68878	14.465802	11.2956	9.167509	6.194835	0.730927	0.448251	0.29522	0.182187	0.120625	0.078416	4.302189	288.99524	28.526009	13.485321	11.69903	11.657043	0.583983	0.336033	0.182698	0.101177	79.944443	0	0	1	2	0	33	35	17	17	3	3	1	1	31	-14	0.515152	-1.647059	0.176471	545.50342	0	545.50342	75.085381	51.479984	100.061	9.751966	19.055506	11.666521	5.743169	0	0	272.65991	9.751966	55.50872	6.521303	17.818359	0	52.647068	69.471367	157.50815	111.0832	40.143448	9.378205	7.98017	7.691464	0	249	N-[N'-[(4-acetamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide	{ "generated_text": "The molecule is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine-2,4-dione in which the piperidine amino group is substituted by a [2-(3,5-dimethoxyphenyl)ethyl]nitrilo group and the hydrogen attached to the nitrogen is substituted by a 2-(3,5-dimethoxyphenyl)ethyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of 1,3-thiazoles, a member of naphthalenes, a biaryl, an enamide and a secondary carboxamide." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C	BACE_250	1	null	7.60206	666.85052	1.8548	5	5	16	47	0	5	3	169.89999	115.918	181.0598	82.615997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	1	0	0	6	3	0	13	5	0	3	5	0	0	0	0	1	0	3	0	0	0	0	0	1	0	1	5	0	0	0	0	0	0	0	1	0	0	26.115	8.1796	0	48.5952	7.4581	0	3.9396	10.7192	0	0	0	0	5.0649	0	18.034599	0	0	0	0	0	3.0427	0	17.028799	89.154198	0	0	0	0	0	0	0	-2.8833	0	0	4.3525	2.7265	0	3.7381	1.4916	0	1.3132	2.1438	0	0	0	0	5.0649	0	6.0115	0	0	0	0	0	3.0427	0	17.028799	17.830799	0	0	0	0	0	0	0	-2.8833	0	0	234	595.02368	265	504.76923	71	30.62981	1.74613	1.918796	0.180687	8,760	8.103608	40.665504	26	3.284652	0.197133	6,219,900	218.85959	277.30682	101.16666	35,698	56,283.922	63.060207	16	35,751	88,436.766	372.76596	254	5,582	272	71.972176	6.833912	5.444595	1,481	724	15.404255	2.055229	28.233751	16.416363	13.078869	8.233427	5.14754	2.975612	0.600718	0.335028	0.192336	0.102918	0.054761	0.030363	8,026	290.51266	6.186671	216	1.005083	12	5.777778	3.3125	2.515556	2.159722	1.549388	1.102431	0.98715	0.695625	0.68595	0.244898	0.084967	0.046655	0.03543	0.028417	0.018895	0.01297	0.011752	0.007996	0.008469	0.49198	49,792	112.0081	218.85959	147.47597	26.527779	68	208	34	0	0	0	132	38	0	0	0	0	0	0	0	0	7,262.8662	7,398.1143	7,264.146	9,553.6914	10,006.569	2.08115	2.045554	2.080785	1.590359	1.517429	20	10	1	1.728587	34.97504	23.04413	22.393543	16.28945	12.053778	7.864506	34.72504	22.149794	20.982859	15.488585	11.632183	7.572986	0.738831	0.452037	0.308571	0.193607	0.123747	0.077275	5.156562	475.75546	41.916897	20.51609	18.011957	18.297253	0.586576	0.320739	0.154228	0.083223	115.47222	0	0	0	3	0	47	49	18	18	3	3	1	1	33	-15	0.382979	-1.666667	0.166667	876.49316	1.780932	874.71222	101.78548	128.40863	173.93324	0	10.007607	4.684363	0	0	0	457.67386	18.41943	60.594009	13.558003	33.175568	0	106.41142	54.401276	280.51968	210.60246	42.2761	0.319971	23.571255	7.98017	24.663788	250	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the sulfonamide amidic nitrogen of tryptophan. It is a conjugate acid of a tryptophan." }
O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C	BACE_251	1	null	7.600326	730.93433	3.6358	8	7	14	52	0	6	2	204.06	129.166	195.86481	81.540001	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	7	10	0	5	9	0	6	1	0	0	0	0	0	0	6	0	0	0	0	0	0	0	1	6	1	0	0	0	0	0	0	0	0	0	34.942902	27.4785	0	18.935101	13.1554	0	8.9323	2.6565	0	0	0	0	0	0	36.946999	0	0	0	0	0	0	0	19.3155	115.1655	8.8732	0	0	0	0	0	0	0	0	0	4.9918	2.7478	0	3.787	1.4617	0	1.4887	2.6565	0	0	0	0	0	0	6.1578	0	0	0	0	0	0	0	19.3155	19.194201	8.8732	0	0	0	0	0	0	0	0	0	246	658	273	577	77	32.827034	1.714286	1.880033	0.174536	12,161	9.171191	44.507458	22	3.565945	0.205327	152,000,000	247.72162	318.68301	115	48,947	77,971	75.58432	16	48,663	122,760	467.73077	327	7,318	382	91.190689	6.793223	2.64976	1,937	959	18.442308	2.715976	31.958923	18.692734	14.913816	8.987977	5.867638	3.583993	0.614595	0.352693	0.213055	0.11235	0.063779	0.036202	10,937.083	180.95461	8.395531	96	1.058079	12	5.777778	3.5625	3.431111	2.145833	1.592653	1.5	1.08642	0.71125	0.685746	0.226415	0.08254	0.046266	0.040366	0.022588	0.016765	0.014851	0.010974	0.008467	0.009143	0.469232	80,208	122.7438	247.72162	154.97816	31	119	366	0	0	0	0	254	0	0	0	0	0	0	0	0	0	11,051.893	11,065.15	11,054.103	14,435.455	15,327.605	2.325033	2.32222	2.32457	1.78554	1.682504	24	12	1	2.123318	38.793953	24.581203	22.233768	16.044538	12.14372	8.770561	38.793953	24.581203	22.233768	16.044538	12.14372	8.770561	0.746038	0.463796	0.317625	0.200557	0.131997	0.088592	5.461378	524.10138	48.149521	26.020409	20.661158	24.093657	0.573901	0.314486	0.157417	0.086467	129.16667	0	0	0	1	1	52	53	22	22	2	2	1	1	42	-20	0.423077	-1.818182	0.090909	1,059.7354	0	1,059.7354	153.00334	66.31749	215.93437	9.751966	2.646255	0	0	0	0	612.08197	26.390463	110.02869	38.275341	0	0	123.93878	16.222702	497.84244	128.33354	60.215172	0	48.08918	0	10.399104	251	N-[8-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide	{ "generated_text": "The molecule is a cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has a role as a siderophore, a bacterial metabolite, a marine metabolite and an antineoplastic agent. It is a cyclic desferrioxamine, a macrocycle and a cyclic hydroxamic acid. It is a conjugate acid of a desferrioxamine E(3-)." }
Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1	BACE_252	1	null	7.585027	561.71002	4.1992	3	3	14	41	0	3	3	106.15	97.334999	158.11501	73.028999	1	1	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	3	6	0	13	3	0	3	5	0	0	1	0	0	0	2	0	0	0	0	0	1	0	0	3	0	0	0	0	1	0	0	0	0	0	14.4172	17.2873	0	46.585999	5.1524	0	4.4284	9.6643	0	0	9.0585	0	0	0	11.6186	0	0	0	0	0	4.2935	0	0	54.215801	0	0	0	0	16.4946	0	0	0	0	0	4.8057	2.8812	0	3.5835	1.7175	0	1.4761	1.9329	0	0	9.0585	0	0	0	5.8093	0	0	0	0	0	4.2935	0	0	18.071899	0	0	0	0	16.4946	0	0	0	0	0	200	517	227	492	61	27.739439	1.822222	1.967122	0.189868	6,400	7.804878	36.876667	21	3.363684	0.220829	27,256.953	177.02858	234.59294	88.5	26,356	42,397	54.892326	12	26,621	68,110	312.19513	210	4,190	254	52.045567	6.460484	2.03934	1,277	620	15.121951	2.337894	24.237274	14.349629	10.535656	7.045583	4.810171	2.797941	0.591153	0.333712	0.184836	0.100651	0.057954	0.032534	5,832	241.26517	6.472913	216	1.001137	8.5	4.666667	2.5625	2.475555	1.402778	1.038367	0.935764	0.567397	0.418125	0.388124	0.197674	0.081871	0.042008	0.041259	0.021254	0.016224	0.014853	0.009152	0.007336	0.007187	0.431632	35,990	94.421936	177.02858	122.53785	22.75	41	75	0	43	0	0	26	0	37	0	0	0	0	0	0	0	5,518.2383	5,523.8691	5,517.6104	6,726.3682	7,064.062	1.830452	1.828679	1.830516	1.511395	1.441973	20	10	1	1.585752	29.777445	19.709948	17.125269	13.76176	10.473699	7.174176	29.777445	19.709948	17.125269	13.76176	10.473699	7.174176	0.726279	0.458371	0.300443	0.196597	0.126189	0.083421	4.902071	384.95935	35.420456	18.680397	15.481775	16.138248	0.567247	0.328305	0.17017	0.096659	97.333336	0	0	0	3	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	766.11017	7.06141	759.04877	81.936974	111.53997	134.24551	0	7.361351	10.364537	0	0	17.775217	402.88663	7.06141	53.815006	31.780479	0	0	82.397156	75.769287	266.14325	162.42793	26.356907	0	23.363098	0	36.995682	252	[2-[[3-(dipropylcarbamoyl)benzoyl]amino]-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-3-yl]azanium	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the primary amino function of rolapitant. It is a conjugate acid of a rolapitant." }
Clc1cc(cc(Cl)c1N)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N	BACE_254	1	null	7.39794	464.36819	4.0815	4	1	6	30	0	0	3	143.86	72.891998	121.8352	55.551998	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	0	2	1	0	6	0	0	2	9	0	0	0	2	0	0	1	0	0	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	2	0	7.1993	1.6909	0	18.7985	0	0	1.3992	13.2084	0	0	0	17.6723	0	0	4.919	0	0	0	5.4986	5.5719	0	0	0	15.1945	7.3264	0	0	0	0	0	1.9867	0	14.6697	0	3.5997	1.6909	0	3.1331	0	0	0.6996	1.4676	0	0	0	8.8362	0	0	4.919	0	0	0	5.4986	5.5719	0	0	0	15.1945	7.3264	0	0	0	0	0	1.9867	0	7.3348	0	154	393.65433	180	396.22223	47	20.402502	1.8	1.974042	0.22139	2,796	6.427586	28.669111	20	3.11108	0.253875	4,436.7529	114.81849	156.25049	65.166664	11,752	18,519.666	30.959999	11	11,945	29,197.828	186.39999	134	1,572	139	35.377487	5.794236	2.147742	818	390	13	2	16.20101	8.762505	6.319759	4.274518	2.614955	1.425534	0.540034	0.273828	0.140439	0.073699	0.038455	0.019264	2,408.3	135.00314	6.103666	180	0.821485	7	4	2.5	2.046667	0.996667	0.766576	0.501772	0.337113	0.221883	0.203649	0.21875	0.088889	0.053191	0.047597	0.026937	0.021294	0.015205	0.011237	0.007651	0.007833	0.490751	13,594	67.382591	114.81849	100.24825	16.027779	56	74	29	0	66	0	8	11	0	48	0	0	22	0	0	4	2,111.917	2,151.1353	2,111.4797	2,762.877	2,903.178	1.930884	1.900705	1.931079	1.487904	1.415667	17	9	0.888889	1.465475	23.189688	15.326407	14.383747	12.260603	9.497329	6.615781	21.836134	14.294932	13.031515	10.885364	8.238277	5.267227	0.727871	0.446717	0.289589	0.187679	0.121151	0.076337	4.065958	255.21005	26.024162	12.213148	10.486692	10.594564	0.587817	0.349447	0.178129	0.093282	72.888885	0	0	1	2	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	476.3443	0	476.3443	48.522705	64.333031	84.178352	9.751966	16.40925	13.58349	5.743169	0	0	233.82233	22.605011	37.570381	0	17.818359	0	70.974152	65.38443	81.742813	113.00017	50.17931	9.378205	0	7.691464	0	254	N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide	{ "generated_text": "The molecule is an organoammonium salt obtained by combining equimolar amounts of azulam and 2-[(5-chloro-2-methoxyphenyl)diazenyl]-2,5-dimethylpiperazine. It has a role as an anticonvulsant, an apoptosis inducer, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic and a central nervous system depressant. It contains an azulam(1+)." }
s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N	BACE_255	1	null	7.251812	324.40009	2.2889	3	0	3	23	0	1	3	110.72	55.084999	89.2089	40.866001	1	1	0	1	0	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	2	1	0	6	0	1	2	4	0	1	0	1	0	0	0	0	1	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	7.8389	1.7705	0	19.4174	0	2.934	2.5388	7.6121	0	0.4771	0	9.1815	0	0	0	0	10.3884	0	6.5506	0	2.8572	0	0	15.2732	0	0	0	0	0	0	2.5647	0	0	0	3.9195	1.7705	0	3.2362	0	2.934	1.2694	1.903	0	0.4771	0	9.1815	0	0	0	0	10.3884	0	6.5506	0	2.8572	0	0	15.2732	0	0	0	0	0	0	2.5647	0	0	0	124	308.44446	148	315.66666	38	16.008053	1.827815	2.005718	0.249937	1,207	4.770751	22.280281	19	2.644463	0.244373	373.94919	82.235497	106.58875	49	5,174	8,658	17.512287	9	5,208	14,358	104.95652	76	666	77	23.054953	5.087414	1.885484	452	214	9.304348	1.448015	12.906696	7.142373	5.765629	4.029794	2.452641	1.541184	0.561161	0.285695	0.155828	0.082241	0.042287	0.022664	914.66669	66.244133	3.557372	180	0.857085	6.5	3.777778	1.840278	1.842778	0.836944	0.436009	0.378508	0.225498	0.15	0.119682	0.26	0.102102	0.048428	0.054199	0.030998	0.018167	0.019921	0.012528	0.01	0.011968	0.556344	4,426	51.791824	82.235497	72.317757	11.944445	37	21	20	0	0	0	0	5	0	0	0	0	0	0	0	0	922.44049	939.25977	922.52039	1,077.8248	1,106.2086	2.103091	2.054933	2.102937	1.819003	1.784571	12	6	1	1.604971	16.966074	11.379795	10.882052	9.670578	7.130256	5.644127	16.61252	10.925671	10.346978	8.897885	6.558024	4.412229	0.722283	0.437027	0.279648	0.18159	0.113069	0.070035	3.387248	187.17174	18.295847	7.396	6.379238	5.883308	0.597878	0.360865	0.180855	0.098909	55.083332	0	0	1	2	0	23	25	17	17	3	3	1	1	31	-14	0.73913	-1.647059	0.176471	360.6279	0	360.6279	40.088085	37.363598	74.199722	7.378686	33.369267	0	1.444944	0	0	166.78358	0	30.791382	9.706819	18.7297	15.935058	17.159994	47.337059	101.42221	87.651955	14.535334	9.378205	7.98017	0	0	255	3-[5-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]benzonitrile	{ "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 substituted by methyl groups and a 4-cyanophenyl group while the hydrogen at position 5 is substituted by a 4-methylpentan-2-yl group. It is a thiazolidinone, a nitrile and a member of thiazolidines." }
Clc1cc(cnc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)C1CC1	BACE_256	1	null	7.229148	341.8147	1.9641	2	1	3	24	0	1	4	70.82	48.695999	87.236801	42.805	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	1	0	1	1	0	7	1	0	2	4	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	1	0	4.1497	3.1527	0	23.940001	2.219	0	4.3446	8.268601	0	0.8012	0	0	0	0	6.0197	0	0	0	0	5.5827	3.6031	0	0	16.608999	0	0	0	0	0	0	0	0	7.3748	0	4.1497	3.1527	0	3.42	2.219	0	2.1723	2.0672	0	0.8012	0	0	0	0	6.0197	0	0	0	0	5.5827	3.6031	0	0	16.608999	0	0	0	0	0	0	0	0	7.3748	0	136	304.60495	169	336.11111	44	17.799812	1.932886	2.099415	0.237024	1,241	4.496377	22.693266	23	2.417629	0.216317	128.56905	90.667458	110.9006	51.333332	5,527	8,490.1113	16.166666	10	5,759	13,330.889	103.41666	72	754	72	23.66827	5.950648	2.013049	425	194	8.083333	1.173611	13.291006	7.923846	6.429335	5.016318	3.503141	2.219878	0.553792	0.293476	0.156813	0.085022	0.046709	0.025226	957.33331	97.940033	3.168981	540	0.880427	6	3.722222	2.638889	1.607222	0.951944	0.529796	0.390696	0.227277	0.165008	0.024691	0.222222	0.097953	0.059975	0.039201	0.026443	0.018921	0.016279	0.011364	0.011786	0.006173	0.504144	4,185	56.629871	90.667458	74.662628	11.916667	30	17	0	0	30	0	0	0	0	9	0	0	0	0	0	0	980.02838	990.67584	979.79651	1,136.4974	1,171.139	1.901324	1.886783	1.901606	1.672103	1.628175	10	5	1	1.516766	17.396976	11.808386	11.279561	10.069523	8.088397	5.716372	16.896976	11.519711	10.871312	9.232419	7.83496	5.260645	0.704041	0.426656	0.265154	0.164865	0.104466	0.064154	3.478887	213.01537	17.849091	7.998093	5.474546	5.948278	0.601664	0.376828	0.20863	0.117291	54.194443	1	0	1	2	0	24	27	20	20	4	4	1	1	36	-16	0.833333	-1.6	0.2	374.29889	14.974456	359.32443	33.11145	37.07856	91.584236	26.293152	6.558909	1.91697	0	0	0	177.7556	0	27.380104	17.304094	0	0.447259	52.647068	29.254301	123.77738	77.252068	4.214434	0	7.98017	0	34.041992	256	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the primary amino function of sapropterin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a sapropterin." }
s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1	BACE_257	1	null	7.045757	445.5119	4.1147	3	0	3	32	0	2	5	113.96	77.251999	120.9108	56.111	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	1	0	0	1	0	0	0	0	1	0	1	0	0	0	1	2	0	10	1	1	2	6	0	1	0	1	0	0	0	0	1	0	1	0	2	0	0	1	0	0	0	0	1	0	1	0	0	0	3.7923	4.3126	0	32.9319	0.9465	2.5634	2.62	8.8136	0	0.3146	0	9.612701	0	0	0	0	10.4054	0	6.9887	0	7.0142	0	0	16.7626	0	0	0	0	15.8597	0	2.5243	0	0	0	3.7923	2.1563	0	3.2932	0.9465	2.5634	1.31	1.4689	0	0.3146	0	9.612701	0	0	0	0	10.4054	0	6.9887	0	3.5071	0	0	16.7626	0	0	0	0	15.8597	0	2.5243	0	0	0	180	462.44446	222	466.33334	59	23.868237	1.949239	2.108301	0.204687	2,804	5.653226	29.247883	29	2.879735	0.204942	706.76306	137.26465	164.59958	69	12,351	20,895.666	31.828125	13	13,070	37,020.332	175.25	118	1,832	134	38.88398	6.235701	2.209008	758	346	10.8125	1.585938	17.325731	10.159893	8.030496	6.223077	4.094714	2.937322	0.541429	0.282219	0.148713	0.079783	0.041361	0.022252	2,049.7505	209.69983	3.662624	5,220	0.846658	7.5	5.333334	2.597222	2.791111	1.695278	0.894059	0.683319	0.494363	0.315	0.250591	0.208333	0.098765	0.044021	0.048967	0.032601	0.017881	0.014539	0.012359	0.009265	0.009281	0.486732	11,735	79.958961	137.26465	100.29404	16.444445	59	25	23	45	0	0	0	5	11	0	0	6	0	0	0	0	2,079.2798	2,233.1191	2,078.3369	2,639.0869	2,672.8579	1.79343	1.661679	1.793982	1.425872	1.419365	14	7	1	1.335638	22.811008	15.832937	14.952533	14.065474	10.800656	9.222438	22.457455	15.424689	14.326094	13.197786	10.138293	7.548308	0.701795	0.428464	0.265298	0.169202	0.102407	0.061871	4.111699	321.97052	24.149569	9.830298	7.721528	7.41867	0.596466	0.371225	0.199262	0.115558	77.25	0	0	2	3	0	32	36	26	28	5	3	0.6	1.666667	53	-25	0.8125	-1.923077	0.115385	463.60187	0	463.60187	36.84874	80.26358	63.437569	0	32.117897	10.364537	2.199961	0	17.775217	220.59436	0	31.49634	27.482035	18.7297	15.935058	34.319988	53.436314	119.78433	107.39688	37.662846	9.378205	7.98017	0	0	257	5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 1, 4, and 5 by 2,4-dicyano-3-oxopropyl, p-fluorophenyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is a member of pyrazoles, a member of nitriles, a nitrile, a member of monofluorobenzenes, a cyclic ketone and a tertiary amino compound." }
O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1	BACE_258	1	null	6.721246	372.4397	2.1852	2	1	4	28	0	1	4	67.160004	57.918999	106.6345	52.752998	1	0	0	1	0	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	2	0	0	13	0	0	2	5	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	7.7609	0	0	47.393101	0	0	3.9419	11.3509	0	0.2334	0	0	0	0	5.8349	0	0	0	0	0	3.4841	0	0	16.869801	7.7465	0	0	0	0	0	0	0	0	0	3.8805	0	0	3.6456	0	0	1.971	2.2702	0	0.2334	0	0	0	0	5.8349	0	0	0	0	0	3.4841	0	0	16.869801	7.7465	0	0	0	0	0	0	0	0	0	152	369	186	399	51	20.572401	1.942197	2.084916	0.220474	1,884	4.984127	25.936256	23	2.610005	0.204783	172.76863	113.40815	136.69942	59.5	8,198	13,199	22.010204	10	8,488	21,690	134.57143	92	1,192	110	22.186268	6.329412	2.310546	570	264	9.428572	1.326531	15.846614	9.053017	6.803196	5.207816	3.559335	2.143095	0.565951	0.292033	0.151182	0.08012	0.042373	0.021868	1,456.9667	128.80652	3.393322	1,080	0.876098	6	4.222222	3.048611	1.771111	1.229722	0.777279	0.513924	0.251968	0.216258	0.110705	0.193548	0.093827	0.059777	0.035422	0.024112	0.018076	0.015115	0.008999	0.009403	0.00738	0.45828	6,934	67.827248	113.40815	84.330582	14.25	6	36	0	0	0	0	9	0	0	0	0	0	0	0	0	0	1,477.3274	1,478.0153	1,477.4761	1,711.7051	1,768.0592	1.950788	1.949964	1.95062	1.725342	1.679415	12	6	1	1.543054	19.725405	13.557715	12.101074	11.117017	8.965236	6.271967	19.725405	13.557715	12.101074	11.117017	8.965236	6.071983	0.704479	0.437346	0.268913	0.171031	0.106729	0.06529	3.746685	261.94116	21.240376	9.013333	6.497501	6.837378	0.58476	0.369128	0.206969	0.118636	61.916668	0	0	1	3	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	447.86758	10.525093	437.3425	42.762726	105.4335	60.618156	9.751966	9.205164	5.065188	0	0	0	215.0309	9.751966	17.938335	17.304094	0	0.447259	85.799973	34.945156	57.883694	177.84555	10.035862	-6.106466	7.98017	0	34.041992	258	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of phenylguanidine, obtained by protonation of the primary amino function. Major microspecies at pH 7.3. It is a conjugate acid of a phenylguanidine." }
O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1	BACE_260	1	null	6.347754	546.68042	2.416	4	4	13	40	0	3	4	110.75	89.667999	154.9518	71.214996	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	3	5	0	13	3	0	2	5	0	0	0	0	1	0	2	0	0	0	0	0	2	0	1	2	1	0	0	0	0	0	0	0	0	0	12.8357	12.5444	0	50.640598	3.5404	0	2.4786	13.2936	0	0	0	0	5.1733	0	11.4129	0	0	0	0	0	7.9059	0	17.871	34.944599	7.8939	0	0	0	0	0	0	0	0	0	4.2786	2.5089	0	3.8954	1.1801	0	1.2393	2.6587	0	0	0	0	5.1733	0	5.7065	0	0	0	0	0	3.953	0	17.871	17.4723	7.8939	0	0	0	0	0	0	0	0	0	202	503	231	486	58	28.432585	1.904762	2.035649	0.187539	6,198	7.946154	36.397644	24	3.363461	0.231594	3,334.72	169.86969	228.57776	86.5	26,295	41,078	55.639999	12	27,368	66,136	309.89999	210	3,996	231	40.228882	6.292496	2.119279	1,302	614	15.35	2.385	23.416874	13.607594	10.39911	7.117672	4.663959	2.918443	0.585422	0.316456	0.179295	0.098857	0.055523	0.031381	5,465.0332	343.2966	6.583729	1,080	0.949367	8.5	3.777778	2.604167	2.165556	1.253889	1.002585	0.597293	0.557099	0.403449	0.230389	0.197674	0.065134	0.044899	0.040103	0.021619	0.017589	0.010298	0.010317	0.007612	0.004431	0.415246	35,731	92.237068	169.86969	121.38425	21.75	67	137	0	0	0	0	46	0	0	0	0	0	0	0	0	0	5,341.5117	5,347.8232	5,342.5479	6,924.5054	7,344.4746	1.462844	1.461103	1.462564	1.133955	1.069979	20	10	1	1.271244	28.484552	19.316902	17.169174	13.872471	10.457257	7.473937	28.484552	19.316902	17.169174	13.872471	10.457257	7.171188	0.712114	0.44923	0.29602	0.192673	0.124491	0.081491	4.99813	376.19174	32.904274	16.740786	15.882283	13.771084	0.574643	0.329602	0.168796	0.096372	89.666664	0	0	1	3	0	40	43	23	23	4	4	1	1	42	-19	0.575	-1.652174	0.173913	728.81305	1.780932	727.0321	77.234657	134.95747	96.780678	10.456923	8.643724	9.749552	0	0	0	390.99002	28.171394	43.36063	7.48396	0	0	77.219978	68.412292	175.71371	243.59019	34.010311	0	16.168497	10.018279	24.663788	260	[3-(dimethylamino)phenyl]methyl-[2-hydroxy-3-[[1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carbonyl]amino]-4-phenylbutyl]azanium	{ "generated_text": "The molecule is a guanidinium ion resulting from the protonation of the guanidinyl group of guanadrel. It is a conjugate acid of a guanadrel." }
O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1	BACE_261	1	null	6.275724	343.40179	1.051	2	1	3	26	0	1	4	70.82	53.751999	98.014397	49.028	1	0	0	1	0	0	1	1	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	13	0	0	2	4	0	1	0	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	4.0476	0	0	45.667801	0	0	3.8756	9.0021	0	0.2132	0	0	0	0	5.7594	0	0	0	0	5.7682	3.441	0	0	16.6311	0	0	0	0	0	0	0	0	0	0	4.0476	0	0	3.5129	0	0	1.9378	2.2505	0	0.2132	0	0	0	0	5.7594	0	0	0	0	5.7682	3.441	0	0	16.6311	0	0	0	0	0	0	0	0	0	0	142	341	174	375	47	19.473787	1.987261	2.114867	0.226608	1,507	4.636923	24.273067	22	2.440021	0.204251	72.629196	102.58495	123.05405	55	6,658	10,768	19.142012	9	6,954	17,880	115.92308	77	1,012	92	20.502384	6.236629	2.293341	490	225	8.653846	1.168639	14.385579	8.379692	6.312941	4.799614	3.290222	1.949193	0.553292	0.288955	0.150308	0.078682	0.041648	0.02142	1,151.9	109.25691	2.996968	1,080	0.866865	5	4	2.861111	1.46	1.111667	0.755238	0.439272	0.157486	0.091566	0.041016	0.172414	0.095238	0.060875	0.031739	0.023652	0.019365	0.014642	0.006847	0.006104	0.006836	0.430877	5,160	62.591702	102.58495	78.124123	13	30	17	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,185.137	1,185.7139	1,185.229	1,325.4001	1,363.0314	1.970682	1.969784	1.97054	1.782254	1.73918	11	6	0.833333	1.566236	18.148054	12.625864	11.298205	10.366127	8.439294	5.718478	18.148054	12.625864	11.298205	10.366127	8.439294	5.518494	0.698002	0.435375	0.269005	0.169937	0.106827	0.064169	3.613284	237.87794	19.322235	8.163265	5.997284	6.066636	0.584869	0.366876	0.209181	0.119671	57.75	0	0	1	3	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	401.61005	10.525093	391.08493	30.069088	88.273506	91.584236	21.84379	9.205164	0	0	0	0	160.63425	0	27.380104	17.304094	0	0.447259	77.219978	24.408833	68.990173	139.90804	10.035862	-6.106466	7.98017	0	34.041992	261	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1	BACE_262	1	null	6.045757	503.6987	4.749	2	0	8	37	0	1	5	72.769997	70.000999	146.1454	65.321999	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	1	13	0	8	3	0	2	4	0	0	0	1	0	0	0	0	0	0	0	0	2	0	0	1	1	0	0	0	0	0	0	0	0	0	5.0419	46.131302	0	30.7565	8.2884	0	5.8115	11.0371	0	0	0	11.701	0	0	0	0	0	0	0	0	10.3342	0	0	19.4856	8.7279	0	0	0	0	0	0	0	0	0	5.0419	3.5486	0	3.8446	2.7628	0	2.9058	2.7593	0	0	0	11.701	0	0	0	0	0	0	0	0	5.1671	0	0	19.4856	8.7279	0	0	0	0	0	0	0	0	0	194	395	227	425	59	28.027121	2.036697	2.132915	0.188891	4,594	6.897898	33.702293	26	3.21085	0.216638	127.07871	159.4659	203.21776	78	20,176	27,859	44.20599	11	21,629	40,532	248.32433	168	2,972	194	26.047626	6.24766	1.379447	1,097	502	13.567568	2.096421	22.331514	14.3585	11.1728	8.732566	6.569973	3.528149	0.603554	0.350207	0.199514	0.118008	0.069158	0.036002	3,716.6572	331.39301	5.105127	7,560	1.050622	6	3.777778	2.375	1.911111	1.027778	1.031837	0.725694	0.52129	0.346875	0.21457	0.146341	0.06746	0.040254	0.034747	0.01772	0.01779	0.012512	0.009309	0.006545	0.004565	0.35268	23,114	88.763565	159.4659	111.73335	18.5	25	48	0	0	0	0	10	0	0	0	0	0	0	0	0	0	3,942.6904	3,946.603	3,943.4802	5,178.7368	5,482.6621	1.401106	1.399684	1.400824	1.069268	1.010402	18	9	1	1.203627	25.614309	18.080521	15.925304	13.671801	11.166721	7.208151	25.614309	18.080521	15.925304	13.671801	11.166721	7.208151	0.692279	0.440988	0.28438	0.184754	0.117544	0.073553	4.736222	362.35815	28.525877	14.0625	11.955185	10.841761	0.574968	0.33738	0.182318	0.101915	72.5	0	0	0	5	0	37	41	28	30	5	3	0.6	1.666667	57	-27	0.756757	-1.928572	0.107143	690.69067	4.986916	685.70374	90.654266	68.639977	58.322124	9.499695	2.646255	14.81474	0	0	0	446.11359	9.499695	17.938335	14.262961	4.986916	0	52.436165	67.477531	373.41507	96.227631	20.071724	0	12.664534	0	21.710098	262	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." }
O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1	BACE_263	1	null	5.443698	266.31769	0.6832	1	1	2	20	0	0	3	57.93	41.417999	75.035103	37.356998	1	0	0	1	0	0	1	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	10	0	0	2	2	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	4.0064	0	0	35.515598	0	0	3.8505	4.5606	0	0.2774	0	0	0	0	5.6318	0	0	0	0	0	3.3922	0	0	16.037901	0	0	0	0	0	0	0	0	0	0	4.0064	0	0	3.5516	0	0	1.9252	2.2803	0	0.2774	0	0	0	0	5.6318	0	0	0	0	0	3.3922	0	0	16.037901	0	0	0	0	0	0	0	0	0	0	108	257	133	281	36	14.503975	1.92	2.065141	0.262577	700	3.684211	18.990967	17	2.063865	0.208277	43.462627	70.484528	84.56469	42.5	3,071	4,985	11.7	7	3,067	7,862	70	44	520	50	16.802055	5.801165	2.193102	263	124	6.2	0.84	11.206315	6.458594	4.856461	3.715962	2.512839	1.478589	0.560316	0.293572	0.151764	0.079063	0.041881	0.021429	534.53333	44.251541	1.838571	180	0.880717	4	3.333333	2.611111	1.317778	0.750556	0.354376	0.159722	0	0	0	0.181818	0.104167	0.072531	0.037651	0.022075	0.016108	0.019965	0	0	0	0.454315	1,916	45.794445	70.484528	59.82616	10.25	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	556.125	556.51154	556.18726	651.06976	676.44788	2.338608	2.337034	2.338357	2.021689	1.953484	8	4	1	1.889824	14.164926	9.659537	8.61144	7.940034	6.329879	4.288574	14.164926	9.659537	8.61144	7.940034	6.329879	4.08859	0.708246	0.43907	0.269107	0.168937	0.105498	0.063884	3.045554	162.41975	14.917356	6.011719	4.25	4.483947	0.584854	0.372725	0.216294	0.125547	45.416668	0	0	1	2	0	20	22	17	17	3	3	1	1	31	-14	0.85	-1.647059	0.176471	325.54535	10.525093	315.02026	30.069088	79.693512	60.618156	0	5.29251	0	0	0	0	149.8721	0	17.938335	17.304094	0	0.447259	85.799973	5.29251	45.19006	107.62157	10.035862	-6.106466	7.98017	0	34.041992	263	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035." }
O=C1NC(CN1Cc1ccccc1)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1	BACE_264	1	null	5.300943	606.77698	4.3	3	4	14	45	0	3	5	101.52	97.584999	177.8205	83.501999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	2	6	0	19	2	0	2	5	0	1	0	0	1	0	2	0	0	0	0	0	2	0	1	2	0	0	0	0	0	0	0	0	0	0	9.1935	15.3471	0	75.026199	2.75	0	2.8337	14.3168	0	0.4347	0	0	5.2701	0	12.3468	0	0	0	0	0	8.1982	0	18.488501	37.77	0	0	0	0	0	0	0	0	0	0	4.5967	2.5578	0	3.9487	1.375	0	1.4169	2.8634	0	0.4347	0	0	5.2701	0	6.1734	0	0	0	0	0	4.0991	0	18.488501	18.885	0	0	0	0	0	0	0	0	0	0	232	531	268	536	68	32.87915	1.963636	2.076425	0.174397	7,738	7.816162	39.329704	29	3.250341	0.199108	1,383.8923	208.66351	261.7999	95.5	33,250	50,143	61.638519	13	35,104	79,244	343.9111	231	5,081	262	41.808323	7.338386	2.446222	1,417	659	14.644444	2.09679	26.102484	15.570284	12.146151	8.388385	5.752022	3.562899	0.580055	0.317761	0.181286	0.098687	0.055308	0.030452	6,842.7998	506.1423	5.92906	6,480	0.953283	9.5	4.444445	3.201389	2.690556	1.705556	1.372517	0.847293	0.702468	0.507824	0.271507	0.193878	0.066335	0.047079	0.040766	0.022442	0.017374	0.010725	0.009006	0.006428	0.003572	0.414032	42,724	109.3303	208.66351	135.19594	23.25	67	85	0	0	0	0	18	0	0	0	0	0	0	0	0	0	6,711.4287	6,718.5444	6,712.5317	8,384.0137	8,838.3174	1.422007	1.420478	1.421771	1.138224	1.080003	19	10	0.9	1.243311	31.649843	21.809301	19.537365	15.888	12.464705	8.690315	31.649843	21.809301	19.537365	15.888	12.464705	8.434572	0.70333	0.445088	0.291602	0.186918	0.119853	0.075309	5.256298	467.62518	36.284882	18.123413	16.785467	14.613464	0.575203	0.32902	0.173888	0.101466	97.583336	0	0	1	4	0	45	49	29	29	5	5	1	1	53	-24	0.644444	-1.655173	0.172414	796.39453	1.780932	794.61359	68.385376	180.90106	96.780678	0.704958	11.289978	4.684363	0	0	0	433.6481	18.41943	43.36063	7.48396	0	0	145.85995	53.898548	189.09929	259.26819	28.15395	0	16.168497	10.018279	24.663788	264	[3-[(1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of abacavir. The major species at pH 7.3. It is a conjugate acid of an abacavir." }
n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N	BACE_265	1	null	5.21467	300.39691	5.3207	1	1	2	23	0	0	3	38.91	47.251999	90.456497	44.762001	1	0	0	1	0	1	0	1	1	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3	0	0	9	0	2	0	4	2	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	13.8538	0	0	31.563801	0	10.1918	0	8.3226	3.9467	1.4314	0	8.7499	0	0	0	0	0	0	0	5.7995	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.6179	0	0	3.5071	0	5.0959	0	2.0806	1.9734	1.4314	0	8.7499	0	0	0	0	0	0	0	5.7995	0	0	0	0	0	0	0	0	0	0	0	0	0	0	122	262	140	301	34	16.295734	1.877551	2.030963	0.247721	1,228	4.853755	22.387018	18	2.681626	0.247565	173.839	81.01165	106.95069	47	5,271	7,928	18.536861	8	5,329	11,671	106.78261	75	731	77	11.148041	1.748046	1.26593	451	214	9.304348	1.47448	13.720716	7.711957	6.689181	3.520973	2.407558	1.404256	0.596553	0.308478	0.185811	0.081883	0.042992	0.023404	946.5238	68.551369	3.593736	210	0.925435	6	2.666667	1.25	1.328889	0.8125	0.629388	0.350694	0.254472	0.2025	0.07438	0.24	0.074074	0.036765	0.044296	0.027083	0.022478	0.014612	0.014969	0.015577	0.008264	0.489855	4,537	50.880959	81.01165	66.22673	11	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	912.28571	912.45001	912.31018	949.14496	959.33331	2.131679	2.131335	2.131628	2.058819	2.040096	12	6	1	1.575755	16.449383	10.921635	10.819242	7.754287	6.382787	4.53675	16.449383	10.921635	10.819242	7.754287	6.382787	4.53675	0.715191	0.436865	0.300535	0.180332	0.113978	0.075613	3.458019	183.01076	17.811199	7.486111	7.612457	5.797245	0.592495	0.308806	0.163017	0.099813	47.25	0	0	0	3	0	23	25	16	17	3	2	0.666667	1.5	32	-15	0.695652	-1.875	0.125	384.58936	28.375778	356.21356	30.917171	81.645706	29.513493	0	7.336335	0	4.298225	28.375778	7.026261	195.47638	0	12.853045	9.441768	14.337763	0	73.817162	39.699997	92.145988	115.19565	27.097986	0	0	0	0	265	6-[2-(3,3-dimethylbut-1-ynyl)phenyl]quinolin-2-amine	{ "generated_text": "The molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a tert-butynyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine." }
O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2	BACE_266	1	null	4.847712	311.4213	3.6994	2	2	5	23	0	0	3	68.010002	48.167999	93.365501	41.167	0	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	8	0	5	1	0	1	2	2	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	24.8095	0	17.632999	2.62	0	1.7255	4.2318	4.1669	0	0	9.5518	0	0	5.9388	0	0	0	0	6.2003	0	0	0	16.5161	0	0	0	0	0	0	0	0	0	0	0	3.1012	0	3.5266	2.62	0	1.7255	2.1159	2.0834	0	0	9.5518	0	0	5.9388	0	0	0	0	6.2003	0	0	0	16.5161	0	0	0	0	0	0	0	0	0	0	116	252	132	261	32	16.988882	2	2.093102	0.242615	1,398	5.525692	23.129309	15	2.892702	0.287208	25.119713	77.105347	109.99676	48.5	6,123	8,784	19.595463	6	6,409	12,761	121.56522	90	726	82	18.301157	5.06158	1.552656	545	252	10.956522	1.618148	13.553768	8.630118	6.533548	4.770443	3.360887	1.728541	0.589294	0.345205	0.197986	0.116352	0.067218	0.035276	1,156.3239	83.745995	5.360313	210	1.035614	4	2.222222	0.8125	1.257778	0.569444	0.263673	0.248264	0.143865	0.10125	0.086624	0.16	0.06734	0.025391	0.050311	0.023727	0.011985	0.013792	0.008463	0.005956	0.005775	0.366965	5,979	48.5844	77.105347	69.050476	11.75	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,195.869	1,196.6068	1,195.9844	1,370.8959	1,418.2729	1.579669	1.578711	1.57952	1.38316	1.338273	14	7	1	1.349561	16.070704	11.220346	9.777292	7.973984	6.237563	4.087	16.070704	11.220346	9.777292	7.973984	6.237563	4.087	0.698726	0.448814	0.296282	0.194487	0.124751	0.083408	3.6922	171.3454	17.811199	8.909091	8.59375	6.8992	0.568737	0.321687	0.167428	0.097327	48.166668	0	0	0	3	0	23	25	16	17	3	2	0.666667	1.5	32	-15	0.695652	-1.875	0.125	419.64407	19.770582	399.8735	38.244507	47.173035	65.467857	19.770582	4.602582	0	4.298225	0	0	240.0873	0	37.570381	9.441768	0	0	39.088078	31.462297	198.85854	58.109009	37.133846	0	7.98017	0	0	266	3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine carrying a methyl substituent at position 4 and a cyclohexyl substituent at position 5. It has a role as a chelator. It is a pyrazolidine, a tertiary amino compound and a member of cyclohexanols." }
O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2	BACE_267	1	null	4.415669	311.4213	3.5748	2	1	4	23	0	0	3	59.220001	48.167999	93.5308	41.167	1	1	0	1	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	7	0	5	1	0	1	2	2	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	4.6123	21.621201	0	17.7694	2.3134	0	1.9271	4.319	4.2152	0	0	9.64	0	0	0	0	0	0	0	6.2624	4.3627	0	0	17.2239	0	0	0	0	0	0	0	0	0	0	4.6123	3.0887	0	3.5539	2.3134	0	1.9271	2.1595	2.1076	0	0	9.64	0	0	0	0	0	0	0	6.2624	4.3627	0	0	17.2239	0	0	0	0	0	0	0	0	0	0	118	258	137	271	35	16.701199	1.943662	2.067084	0.244696	1,308	5.169961	22.776712	16	2.714447	0.266205	55.560776	79.128006	108.49419	48.5	5,714	8,248	17.489603	7	5,933	11,977	113.73913	84	684	73	18.084345	5.455203	1.454205	504	234	10.173913	1.413989	13.793875	8.547336	6.521913	4.960406	3.464789	1.741112	0.599734	0.341893	0.191821	0.112737	0.065373	0.034139	1,066.3239	77.227806	4.752626	210	1.02568	4	2.888889	1.4375	1.297778	0.548611	0.404082	0.298611	0.197531	0.14125	0.06183	0.16	0.084967	0.041071	0.046349	0.021944	0.018367	0.014931	0.009877	0.007847	0.004756	0.405354	5,190	49.770641	79.128006	68.783485	11.75	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,100.9166	1,101.7444	1,101.0453	1,296.119	1,349.073	1.717586	1.71634	1.717393	1.469361	1.414221	13	7	0.857143	1.44677	16.233841	11.147867	9.825226	8.435036	6.463022	4.070119	16.233841	11.147867	9.825226	8.435036	6.463022	4.070119	0.705819	0.445915	0.288977	0.191705	0.121944	0.079806	3.575874	176.91835	17.811199	8.392734	7.183673	6.499333	0.577847	0.342019	0.175155	0.095379	48.166668	0	0	0	3	0	23	25	16	18	3	1	0.333333	3	35	-17	0.695652	-2.125	0.0625	422.35999	0	422.35999	44.203156	55.753033	55.431999	0	4.602582	0	4.298225	0	7.026261	251.04474	0	30.791382	10.146726	0	0	39.088078	45.187031	203.95961	58.109009	27.097986	0	7.98017	0	0	267	3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine carrying a methyl substituent at position 4 and a cyclohexyl substituent at position 5. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an anxiolytic drug, a sedative and a drug allergen. It is a pyrazolidine, a member of cyclohexanidines and a tertiary amino compound." }
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3)CC2)c(OC(C)C)c(OC)c1	BACE_270	1	null	3.769551	527.05328	1.0387	5	2	10	35	0	1	3	129.77	86.029999	132.4678	60.112999	1	1	0	1	1	0	1	1	0	0	0	1	0	0	1	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	1	1	0	3	6	0	6	2	0	1	6	0	0	0	1	0	0	1	0	0	1	0	0	0	0	0	3	3	0	0	0	0	0	0	1	1	0	13.0804	16.815001	0	19.046	3.6506	0	1.3002	11.7467	0	0	0	8.1207	0	0	5.8767	0	0	3	0	0	0	0	0	44.6609	25.8258	0	0	0	0	0	0	-3.2381	8.4116	0	4.3601	2.8025	0	3.1743	1.8253	0	1.3002	1.9578	0	0	0	8.1207	0	0	5.8767	0	0	3	0	0	0	0	0	14.887	8.6086	0	0	0	0	0	0	-3.2381	8.4116	0	178	468.6286	202	378.03418	52	23.462772	1.787234	1.954951	0.206448	4,684	7.872269	33.101608	22	3.225592	0.270191	19,024.082	138.76476	194.9615	76.5	19,437	31,179.316	44.904491	12	19,707	50,289.828	267.65714	201	2,333	174	49.146412	5.340269	5.379584	1,112	536	15.314285	2.573061	20.473354	12.030963	9.408077	6.030596	4.224016	2.482863	0.584953	0.325161	0.180925	0.098862	0.055579	0.031036	3,847.6667	185.71671	7.168681	216	0.975484	10	3.777778	2.25	2.368889	1.3125	0.931429	0.487847	0.373646	0.275	0.251913	0.27027	0.07265	0.043269	0.047378	0.026786	0.021661	0.012509	0.011323	0.008871	0.00933	0.514716	28,187	78.612663	138.76476	117.07726	19.944445	26	142	21	0	32	0	152	48	0	68	0	0	17	0	0	0	3,729.6221	3,847.8965	3,730.1606	5,621.001	5,946.4004	1.682083	1.641317	1.681789	1.132826	1.067973	19	10	0.9	1.360816	26.337212	17.728077	17.718124	12.358918	10.008419	7.147551	25.587212	16.545063	15.92274	11.366506	9.189323	6.473461	0.731063	0.447164	0.306207	0.186336	0.120912	0.080918	4.531433	305.31454	30.496662	14.372155	13.5381	12.522936	0.586463	0.315989	0.164421	0.097742	85.583336	0	0	0	3	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	631.745	16.321972	615.42303	78.330086	42.826706	102.15342	49.077415	2.646255	13.209926	0	0	0	343.50119	25.756348	24.717337	11.785924	33.795429	0	26.907076	72.091431	147.29245	216.19366	52.966534	-0.07328	7.98017	0	12.331894	270	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of alosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alosetron." }
Oc1ccc(cc1C1CCCCC1)CC[NH3+]	BACE_271	1	null	3.657577	220.3306	2.1761	1	2	3	16	0	0	2	47.869999	31.834	65.349602	29.979	0	1	0	1	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	7	0	3	1	0	0	3	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	22.687401	0	11.9237	2.3645	0	0	7.9047	0	0	7.8043	0	0	0	0	0	0	0	0	0	0	0	14.5333	0	0	0	0	0	0	0	0	0	0	0	0	3.2411	0	3.9746	2.3645	0	0	2.6349	0	0	7.8043	0	0	0	0	0	0	0	0	0	0	0	14.5333	0	0	0	0	0	0	0	0	0	0	0	78	141	89	149	22	11.325921	1.92	2.029664	0.297141	442	3.683333	16.037172	10	2.227217	0.268742	17.320509	46.969444	63.850559	33.5	1,887	2,545	9.40625	4	1,817	3,180	55.25	38	276	44	10.069061	3.939808	1.180822	229	111	6.9375	0.953125	9.913469	6.420366	4.831656	3.602392	2.704196	1.37046	0.619592	0.377669	0.219621	0.128657	0.077263	0.041529	342.16666	18.017771	2.464083	36	1.133006	2.5	1.555556	0.875	0.724444	0.423611	0.221224	0.043403	0.032754	0.015625	0	0.147059	0.070707	0.039773	0.038129	0.024918	0.018435	0.0062	0.010918	0.015625	0	0.371764	1,261	31.960318	46.969444	47.784073	8.25	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	380.10715	380.16864	380.12381	406.88354	412.91769	2.220791	2.220522	2.220715	2.108012	2.08511	9	5	0.8	1.888023	11.380469	7.808862	6.506982	5.31891	4.337551	2.68182	11.380469	7.808862	6.506982	5.31891	4.337551	2.68182	0.711279	0.459345	0.295772	0.189961	0.12393	0.081267	2.842446	103.48567	12.456747	6.07438	5.264463	4.729189	0.553943	0.323874	0.183059	0.104324	31.833334	0	0	0	2	0	16	17	12	12	2	2	1	1	22	-10	0.75	-1.666667	0.166667	332.55789	7.06141	325.49649	38.241879	25.739992	61.570232	0	5.29251	5.065188	0	0	0	196.6481	23.447638	0	0	0	0	30.508081	21.079193	146.61107	65.727913	0	0	8.188327	0	36.995682	271	2-(3-cyclohexyl-4-hydroxyphenyl)ethylazanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of cyclohexylamine. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a cyclohexylamine." }
Oc1ccc(cc1CC)CC[NH3+]	BACE_272	1	null	3.180456	166.2401	0.9273	1	2	3	12	0	0	1	47.869999	26.500999	48.800201	23.413	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	3	0	3	0	0	0	3	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	4.4392	8.2275	0	11.0178	0	0	0	6.9714	0	0	7.5578	0	0	0	0	0	0	0	0	0	0	0	13.377	0	0	0	0	0	0	0	0	0	0	0	4.4392	2.7425	0	3.6726	0	0	0	2.3238	0	0	7.5578	0	0	0	0	0	0	0	0	0	0	0	13.377	0	0	0	0	0	0	0	0	0	0	0	54	117	60	119	15	7.45472	1.714286	1.86121	0.366256	204	3.090909	12.124875	6	1.959148	0.30303	20.76054	29.602381	42.043949	25.5	824	1,261	6.333334	3	706	1,552	34	26	96	24	8.569358	3.387554	1.25897	128	67	5.583334	0.916667	7.507691	4.375854	2.920172	1.990259	1.281664	0.664548	0.625641	0.364655	0.194678	0.11057	0.064083	0.039091	166.66667	0	2.020856	6	1.093964	2.5	1.333333	0.6875	0.573333	0.263889	0.121633	0	0	0	0	0.208333	0.088889	0.045833	0.052121	0.037698	0.030408	0	0	0	0	0.463283	502	21.328571	29.602381	35.577225	6.75	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	165.0119	165.05699	165.02412	184.64793	189.07298	2.947959	2.947344	2.947787	2.700922	2.652421	7	4	0.75	2.331222	8.974691	5.774387	4.613365	3.692378	2.75208	1.634101	8.974691	5.774387	4.613365	3.692378	2.75208	1.634101	0.747891	0.481199	0.307558	0.205132	0.137604	0.096124	2.348244	62.397259	10.083333	4.888889	4	4.108025	0.544841	0.326999	0.171062	0.088339	26.5	0	0	0	1	0	12	12	6	6	1	1	1	1	11	-5	0.5	-1.666667	0.166667	260.72852	24.87092	235.8576	27.99283	17.159994	61.570232	17.809509	5.29251	0	0	0	0	130.90344	23.447638	0	0	0	0	27.465719	18.036831	80.866417	65.727913	0	0	8.188327	0	36.995682	272	2-(3-ethyl-4-hydroxyphenyl)ethylazanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of phenylephrine. It is a conjugate acid of a phenylephrine." }
Oc1ccc(cc1)CC([NH3+])C	BACE_273	1	null	3.09691	152.21359	0.3624	1	2	2	11	0	1	1	47.869999	25.167	43.576199	21.577999	1	1	0	1	1	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	1	0	4	1	0	0	2	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	4.641	2.7898	0	13.6334	2.149	0	0	4.0999	0	0	7.7407	0	0	0	0	0	0	0	0	0	0	0	12.4882	0	0	0	0	0	0	0	0	0	0	0	4.641	2.7898	0	3.4083	2.149	0	0	2.05	0	0	7.7407	0	0	0	0	0	0	0	0	0	0	0	12.4882	0	0	0	0	0	0	0	0	0	0	0	50	111	53	109	11	6.761573	1.692308	1.84908	0.384571	166	3.018182	11.226093	6	1.980826	0.327777	19.26136	25.652382	37.263268	23.5	682	1,096	5.140496	3	589	1,406	30.181818	22	90	18	7.89017	2.975169	1.342162	115	60	5.454546	1.041322	6.748179	3.792374	2.975743	1.520504	1.0344	0.491906	0.613471	0.344761	0.212553	0.108607	0.06465	0.037839	134.66667	0	2.349112	6	1.034284	3	0.888889	0.5	0.502222	0.173611	0.161633	0	0	0	0	0.272727	0.063492	0.045455	0.062778	0.028935	0.053878	0	0	0	0	0.527264	408	18.914286	25.652382	31.955269	6.25	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	134.07143	134.11243	134.08253	151.92236	155.94514	2.720164	2.719537	2.719993	2.475308	2.427131	7	4	0.75	2.171297	8.267585	5.181541	4.755447	2.940166	2.231484	1.328892	8.267585	5.181541	4.755447	2.940166	2.231484	1.328892	0.751599	0.471049	0.339675	0.210012	0.139468	0.102222	2.272448	53.685532	9.090909	4.132653	5.289256	3.415416	0.565152	0.272526	0.137492	0.081316	25.166666	0	0	0	1	0	11	11	6	6	1	1	1	1	11	-5	0.545455	-1.666667	0.166667	234.53142	28.385729	206.14568	17.972143	17.159994	61.570232	21.32432	2.646255	5.065188	0	0	0	108.79327	23.447638	0	0	0	0	17.159994	30.111975	58.951534	59.676266	0	0	8.188327	0	36.995682	273	1-(4-hydroxyphenyl)propan-2-ylazanium	{ "generated_text": "The molecule is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine." }
Oc1ccc(cc1)CC[NH3+]	BACE_274	1	null	2.69897	138.187	-0.0151	1	2	2	10	0	0	1	47.869999	23.334	39.158001	19.743	0	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	2	0	4	0	0	0	2	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	5.4066	0	13.292	0	0	0	3.9644	0	0	7.3587	0	0	0	0	0	0	0	0	0	0	0	12.2938	0	0	0	0	0	0	0	0	0	0	0	0	2.7033	0	3.323	0	0	0	1.9822	0	0	7.3587	0	0	0	0	0	0	0	0	0	0	0	12.2938	0	0	0	0	0	0	0	0	0	0	0	44	105	47	102	10	6.356108	1.764706	1.888175	0.396647	127	2.822222	10.175303	5	1.970951	0.338843	9.591663	22.109524	32.133564	21.5	529	885	4.56	2	452	1,166	25.4	19	64	18	7.300317	2.909267	1.339989	102	53	5.3	0.96	5.877935	3.398527	2.270001	1.401792	0.866739	0.392741	0.587794	0.339853	0.189167	0.10783	0.06191	0.035704	100.33334	0	2.063157	6	1.019558	2	0.888889	0.25	0.342222	0.145833	0.080816	0	0	0	0	0.2	0.074074	0.025	0.057037	0.036458	0.040408	0	0	0	0	0.432978	296	16.664286	22.109524	29.885096	5.75	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	99.464287	99.501183	99.474289	115.53013	119.15063	2.766072	2.76531	2.765861	2.469541	2.412559	7	4	0.75	2.132172	7.397341	4.825698	3.914573	2.832352	2.026039	1.176746	7.397341	4.825698	3.914573	2.832352	2.026039	1.176746	0.739734	0.48257	0.326214	0.217873	0.144717	0.106977	2.199739	46.008682	8.1	4	4.48	3.24	0.54	0.292239	0.147617	0.08511	23.333334	0	0	0	1	0	10	10	6	6	1	1	1	1	11	-5	0.6	-1.666667	0.166667	208.16716	28.385729	179.78143	13.522781	17.159994	61.570232	21.32432	2.646255	5.065188	0	0	0	86.878395	23.447638	0	0	0	0	17.159994	19.80625	26.079208	76.490067	0	0	8.188327	0	36.995682	274	2-(4-hydroxyphenyl)ethylazanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of phenylethanolamine. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine." }
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C	BACE_276	1	null	9.187087	403.55969	5.7644	2	2	7	30	0	1	3	68.010002	62.918999	125.2695	56.700001	1	1	0	1	1	0	1	1	1	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	5	3	0	8	1	0	1	5	2	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	24.6164	8.755	0	30.468201	1.6327	0	1.8618	12.3531	4.4684	2.1535	0	10.0573	0	0	6.1365	0	0	0	0	6.6455	0	0	0	17.5879	0	0	0	0	0	0	0	0	0	0	4.9233	2.9183	0	3.8085	1.6327	0	1.8618	2.4706	2.2342	2.1535	0	10.0573	0	0	6.1365	0	0	0	0	6.6455	0	0	0	17.5879	0	0	0	0	0	0	0	0	0	0	156	328	179	353	46	20.284718	1.791045	1.966307	0.222032	2,770	6.367816	28.61606	21	3.098069	0.251617	7,795.2988	115.31527	155.89389	62.5	11,579	16,589	33.422222	11	11,664	23,447	184.66667	132	1,580	130	22.41239	5.512394	1.604252	776	372	12.4	2.093333	18.750284	10.667681	9.461995	5.531155	3.620488	2.083923	0.625009	0.333365	0.205696	0.100566	0.053242	0.028547	2,277.9238	127.6946	5.394335	210	1.000095	8	4	2.0625	1.84	1.145833	0.850612	0.454861	0.40262	0.3425	0.214876	0.25	0.086957	0.044837	0.044878	0.028646	0.021811	0.012996	0.013421	0.01181	0.007958	0.515355	13,365	67.670334	115.31527	86.549492	15.25	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,276.7322	2,277.7673	2,276.8936	2,521.5405	2,587.8872	1.836676	1.835885	1.836554	1.669607	1.629855	16	8	1	1.493177	21.88854	14.136848	13.870813	10.28069	7.96457	5.489569	21.88854	14.136848	13.870813	10.28069	7.96457	5.489569	0.729618	0.441777	0.301539	0.186922	0.117126	0.0752	4.047958	256.71964	24.638672	10.744802	10.00378	8.824588	0.595357	0.320549	0.155992	0.086827	62.916668	0	0	0	3	0	30	32	16	17	3	2	0.666667	1.5	32	-15	0.533333	-1.875	0.125	560.75006	0	560.75006	71.405602	74.22966	65.467857	0	11.161491	0	4.298225	0	7.026261	327.16098	0	37.570381	9.441768	0	0	84.122887	46.316166	247.78938	90.395477	37.133846	0	7.98017	0	0	276	3-[2-amino-6-(2-methylphenyl)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-diol in which the hydrogens at position 2 are replaced by aminomethyl and 2-(tert-butylamino)ethyl groups. It is a tertiary amino compound, a member of cyclohexanols and a primary amino compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1	BACE_277	1	null	9.05061	615.73102	1.4277	5	5	13	44	0	7	4	135.58	112.917	159.5174	70.75	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	3	8	0	8	6	0	3	4	0	1	0	0	1	0	2	0	0	0	0	0	1	0	2	3	0	0	0	0	2	0	0	0	0	0	13.98	20.952	0	27.898001	7.9967	0	4.7631	5.7143	0	0.7182	0	0	4.8566	0	12.5126	0	0	0	0	0	4.2648	0	34.598301	57.829102	0	0	0	0	36.194302	0	0	0	0	0	4.66	2.619	0	3.4873	1.3328	0	1.5877	1.4286	0	0.7182	0	0	4.8566	0	6.2563	0	0	0	0	0	4.2648	0	17.2992	19.2764	0	0	0	0	18.097099	0	0	0	0	0	228	611	268	545	71	29.936663	1.802048	1.974625	0.182767	6,673	7.053911	37.932861	29	2.793517	0.180707	312,561	208.65996	250.59888	98	27,858	46,473	50.258263	16	28,457	78,496	303.31818	200	4,546	204	83.979424	7.176652	2.481421	1,065	510	11.590909	1.60124	25.639423	15.516383	12.362733	9.282091	6.120418	4.239378	0.582714	0.330136	0.184518	0.106691	0.05829	0.034749	5,968.6665	341.94708	4.724684	900	0.990407	11.5	5.777778	4.416667	2.944444	2.126111	1.286531	1.286565	0.873299	0.877531	0.590146	0.244681	0.086235	0.062207	0.039259	0.027612	0.016285	0.014456	0.009597	0.010204	0.007026	0.510536	32,560	109.06581	208.65996	131.96512	25.5	33	114	0	70	0	0	80	0	100	0	0	0	0	0	4	0	5,936.9702	5,944.542	5,934.9561	7,535.7271	7,983.749	1.747289	1.745122	1.747635	1.381392	1.306107	14	7	1	1.562981	32.017933	20.927597	19.40654	15.597408	12.320677	8.861108	32.017933	20.927597	19.40654	15.597408	12.320677	8.219283	0.72768	0.445268	0.28965	0.179281	0.11734	0.073386	4.854597	465.16443	36.713715	16.815805	14.273214	14.031152	0.586174	0.341946	0.187359	0.10166	112.91666	0	0	2	2	0	44	47	22	22	4	4	1	1	40	-18	0.5	-1.636364	0.181818	801.03918	1.780932	799.25824	87.809677	96.380585	138.86769	0	5.29251	11.360349	0	0	35.550434	425.77795	35.057926	60.594009	43.034393	0	0	67.9608	38.272877	304.05246	152.16188	34.923889	7.98017	32.336994	0	24.663788	277	None	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the secondary amino group of rolapitant. It is a conjugate acid of a rolapitant." }
Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_278	1	null	9.004365	498.6525	3.387	4	3	9	36	0	3	4	88.059998	80.667999	137.41141	61.209	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	5	7	0	5	3	0	1	6	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	23.623501	21.0779	0	19.709801	4.8976	0	1.4551	14.1921	0	3.5822	0	0	5.4933	0	5.9322	0	0	0	0	7.3551	0	0	17.9981	16.596399	9.7078	0	0	0	18.4692	0	0	0	0	0	4.7247	3.0111	0	3.942	1.6325	0	1.4551	2.3653	0	1.7911	0	0	5.4933	0	5.9322	0	0	0	0	7.3551	0	0	17.9981	16.596399	9.7078	0	0	0	18.4692	0	0	0	0	0	194	445	225	433	55	24.849066	1.815126	1.994218	0.200606	4,246	6.739683	32.779041	28	2.968303	0.216398	22,837.65	152.82742	195.99754	78	18,005	27,161	38.67284	14	18,547	41,698	235.88889	166	2,516	166	44.272758	6.098399	2.131836	969	456	12.666667	1.666667	22.234789	13.143749	12.058058	6.916031	5.538876	3.720377	0.617633	0.337019	0.207898	0.103224	0.060205	0.035098	3,602.9238	250.49045	5.596534	840	1.011058	11.5	4	3.1875	2.644445	1.236111	1.297143	0.883681	0.652809	0.50125	0.384042	0.294872	0.071429	0.057955	0.048081	0.022073	0.024474	0.016067	0.0128	0.01023	0.008001	0.55798	20,709	85.340477	152.82742	105.66746	19.5	16	45	0	26	0	0	22	0	27	0	0	0	0	0	0	0	3,733.4346	3,736.6484	3,732.6597	4,457.2925	4,655.2808	1.564397	1.563082	1.564567	1.3109	1.256518	16	8	1	1.379186	26.087212	16.928072	17.203289	11.85209	10.206411	7.701216	26.087212	16.928072	17.203289	11.85209	9.743023	7.701216	0.724645	0.434053	0.296608	0.176897	0.110716	0.072653	4.47112	345.32803	28.936712	12.862581	12.571786	10.338911	0.60043	0.316844	0.166125	0.098747	80.666664	0	1	0	3	0	36	39	19	21	4	2	0.5	2	40	-19	0.527778	-2	0.105263	677.65002	1.780932	675.86914	94.011833	38.819675	89.010406	20.673861	10.58502	5.680174	0	0	25.182302	393.68677	28.171394	24.717337	27.216984	0	0	48.077168	49.532818	332.80533	84.453911	34.435734	15.387257	8.188327	0	24.663788	278	None	{ "generated_text": "The molecule is an ammonium ion that is the conjugate acid of spermidine, obtained from the protonation of the primary amino group. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a spermidine." }
Fc1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_279	1	null	9	484.62601	2.9008	4	3	9	35	0	3	4	88.059998	79.000999	132.37019	59.374001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	4	7	0	6	3	0	1	5	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	19.5646	20.943001	0	22.087601	4.8272	0	1.4246	11.8715	0	3.566	0	0	5.4596	0	5.8641	0	0	0	0	7.3233	0	0	17.837601	16.4387	9.6694	0	0	0	17.5972	0	0	0	0	0	4.8911	2.9919	0	3.6813	1.6091	0	1.4246	2.3743	0	1.783	0	0	5.4596	0	5.8641	0	0	0	0	7.3233	0	0	17.837601	16.4387	9.6694	0	0	0	17.5972	0	0	0	0	0	188	437	217	422	52	24.443602	1.842105	2.01051	0.202263	3,914	6.578151	32.013271	27	2.864222	0.21695	6,967.5088	146.83182	188.68707	76	16,653	25,512	37.095509	13	17,194	39,794	223.65715	156	2,368	145	43.147968	5.686362	2.128223	895	421	12.028571	1.57551	21.312138	12.727082	11.604442	6.568815	5.43948	3.545735	0.608918	0.334923	0.207222	0.102638	0.060439	0.034762	3,332.3857	238.036	5.437647	840	1.00477	11	3.333333	3.125	2.453333	1.180556	1.217143	0.796875	0.578735	0.49	0.359351	0.289474	0.061728	0.060096	0.045432	0.021465	0.023407	0.015035	0.012057	0.010652	0.007646	0.539346	18,620	82.537239	146.83182	103.20336	19	16	45	0	26	0	0	22	0	27	0	0	0	0	0	0	0	3,446.9404	3,450.0151	3,446.1812	4,140.0225	4,329.5015	1.564228	1.562875	1.564406	1.303824	1.248378	15	8	0.875	1.381061	25.216969	16.517389	16.707445	11.190309	10.107083	7.368343	25.216969	16.517389	16.707445	11.190309	9.643695	7.368343	0.720485	0.434668	0.298347	0.174849	0.112136	0.072239	4.420821	331.93774	27.962095	12.657976	12.835274	10.112673	0.59568	0.308919	0.169209	0.099595	79	0	1	0	3	0	35	38	19	21	4	2	0.5	2	40	-19	0.542857	-2	0.105263	651.45294	1.780932	649.672	83.99115	47.399673	89.010406	20.673861	7.938765	5.680174	0	0	25.182302	371.5766	28.171394	24.717337	27.216984	0	0	48.077168	45.445873	299.93298	95.216072	34.435734	15.387257	8.188327	0	24.663788	279	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OC)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_280	1	null	9	639.75238	3.8163	6	3	17	46	0	2	3	117.07	114.003	172.9623	78.015999	1	1	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	0	0	5	7	0	10	2	0	3	8	0	0	0	0	1	0	1	0	0	0	1	0	1	0	1	2	2	0	0	0	2	0	0	0	0	0	21.191601	18.6343	0	34.2458	1.8606	0	4.6055	13.5411	0	0	0	0	4.9306	0	5.9018	0	0	0	6.2832	0	4.2721	0	17.8848	37.3339	15.6962	0	0	0	35.671398	0	0	0	0	0	4.2383	2.662	0	3.4246	0.9303	0	1.5352	1.6926	0	0	0	0	4.9306	0	5.9018	0	0	0	6.2832	0	4.2721	0	17.8848	18.667	7.8481	0	0	0	17.835699	0	0	0	0	0	224	659	255	596	70	30.62981	1.792208	1.946174	0.180687	8,310	8.028986	40.006592	23	3.247057	0.199432	474,295.25	211.35031	269.93579	102	33,841	57,200	63.652172	14	33,862	95,750	361.30435	244	5,396	286	70.619026	6.787743	2.42448	1,391	681	14.804348	2.090737	27.185863	15.489066	11.159664	7.443664	5.22016	3.075566	0.590997	0.322689	0.17437	0.094224	0.053267	0.02986	7,526.8335	278.24304	5.887751	216	0.968067	10.5	4.666667	3.5	2.528889	1.923611	1.364898	0.989583	0.921139	0.525	0.496174	0.21875	0.072917	0.05	0.035123	0.025648	0.017499	0.012526	0.011514	0.006646	0.006616	0.450623	46,761	108.65618	211.35031	140.16576	27	42	138	0	76	0	0	94	0	106	0	0	0	0	0	4	0	6,975.3335	6,983.8916	6,973.4131	9,013.1328	9,581.6309	2.036586	2.034232	2.036932	1.600172	1.510841	19	10	0.9	1.715056	33.639252	22.07365	19.157188	15.108159	12.266019	8.239004	33.639252	22.07365	19.157188	15.108159	12.266019	8.239004	0.731288	0.459868	0.299331	0.191243	0.125163	0.07999	5.130875	459.55774	40.313076	21.178423	16.909212	18.560162	0.563665	0.326541	0.176776	0.096622	114	0	0	0	3	0	46	48	18	18	3	3	1	1	33	-15	0.391304	-1.666667	0.166667	852.13538	1.780932	850.35443	105.49371	102.43847	110.94414	9.751966	24.228867	16.425537	0	0	35.550434	447.30228	28.171394	47.659954	43.034393	0	11.863713	37.771442	88.147522	261.31158	250.92554	35.014828	0	23.571255	0	24.663788	280	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a N(1),N(8)-bis(sinapoyl)-spermidine." }
S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]Cc2cc(ccc2)C(C)C)ccc3)c1)CCC	BACE_281	1	null	9	637.85242	4.7983	4	4	10	45	0	3	4	132.96001	101.252	169.3869	80.956001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	0	4	9	0	11	3	0	1	7	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	1	0	0	18.7076	24.640499	0	45.476299	4.9539	0	1.3543	18.687799	0	0	0	0	5.3	0	12.7707	0	0	0	0	0	3.4917	0	18.4599	54.903801	9.5547	0	0	0	0	0	0	-2.5959	0	0	4.6769	2.7378	0	4.1342	1.6513	0	1.3543	2.6697	0	0	0	0	5.3	0	6.3853	0	0	0	0	0	3.4917	0	18.4599	18.3013	9.5547	0	0	0	0	0	0	-2.5959	0	0	228	529.02368	261	459.92307	72	31.205173	1.85567	2.000602	0.179014	7,640	7.717172	39.169373	27	3.235786	0.197187	42,068.363	210.08197	261.36218	95.666664	32,023	47,048.309	55.259258	14	32,956	70,705.844	339.55554	234	4,750	261	58.267174	6.813036	5.334925	1,386	661	14.688889	2.065185	27.258741	16.610451	12.937384	8.853673	5.892048	3.582818	0.60575	0.346051	0.196021	0.109305	0.060123	0.034122	5,952.6514	333.69046	5.255787	3,168	1.038153	10.5	4.888889	3.1875	2.457778	1.916667	1.404082	0.848958	0.892164	0.54375	0.384247	0.21875	0.074074	0.044271	0.033668	0.024573	0.017123	0.009872	0.011014	0.007449	0.005911	0.440793	41,929	109.52304	210.08197	142.54144	24.277779	36	120	22	0	0	0	78	27	0	0	0	0	0	0	0	0	6,245.8867	6,451.6064	6,246.8125	8,187.3413	8,456.6211	1.75577	1.705981	1.755504	1.345599	1.299201	19	10	0.9	1.443203	32.648766	22.371996	21.011414	16.717384	12.897173	8.780737	32.398766	21.550882	19.664452	15.536035	12.074092	8.33197	0.719973	0.448977	0.297946	0.191803	0.123205	0.079352	5.053554	463.29333	38.304337	19.041241	15.291914	16.208046	0.578651	0.328972	0.166644	0.090516	100.80556	0	0	0	3	1	45	48	28	30	4	2	0.5	2	58	-28	0.622222	-2	0.071429	842.34027	1.780932	840.55939	97.502098	111.24863	119.12807	9.751966	10.296313	14.433915	0	0	0	479.97931	28.171394	24.717337	6.779002	33.175568	0	73.817162	72.592865	318.65012	209.97276	33.920502	0	15.87979	0	24.663788	281	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of ertapenem. It is a conjugate acid of an ertapenem." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cccnc2)C1	BACE_283	1	null	8.853872	706.84161	2.2691	6	4	16	51	0	7	5	137.47	124.584	186.7243	84.255997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	1	1	0	0	0	1	0	0	0	0	0	3	9	0	12	6	0	3	5	0	1	0	0	1	0	2	0	0	0	0	1	1	0	1	3	1	0	0	0	2	0	0	0	0	0	14.099	24.058599	0	42.395401	8.9917	0	4.9142	8.4577	0	0.7362	0	0	5.1647	0	12.7696	0	0	0	0	6.1383	4.3395	0	19.106701	58.819698	10.0203	0	0	0	37.006199	0	0	0	0	0	4.6997	2.6732	0	3.533	1.4986	0	1.6381	1.6915	0	0.7362	0	0	5.1647	0	6.3848	0	0	0	0	6.1383	4.3395	0	19.106701	19.6066	10.0203	0	0	0	18.503099	0	0	0	0	0	264	703	309	640	81	35.887306	1.87156	2.021162	0.166928	10,427	8.17804	43.09124	33	3.257691	0.18246	419,118.94	253.17661	305.54596	112.5	44,168	72,222	72.523643	17	46,055	122,320	408.90195	272	6,982	353	86.448418	7.454803	2.44916	1,628	768	15.058824	2.221453	29.564178	17.89653	14.003196	10.472217	6.938174	4.733401	0.57969	0.325391	0.18186	0.104722	0.05734	0.0343	9,230	605.34979	5.597092	5,400	0.976174	12	6	4.354167	3.220556	2.271945	1.357642	1.392503	0.98441	0.901906	0.681055	0.218182	0.077922	0.053755	0.03834	0.026114	0.014919	0.013787	0.009557	0.00893	0.006677	0.461507	59,333	127.70534	253.17661	154.12987	28.75	79	172	0	98	0	0	80	0	100	0	0	0	0	0	4	0	9,227.1787	9,237.7266	9,225.3975	11,998.31	12,716.516	1.48382	1.482157	1.483967	1.14878	1.085713	19	10	0.9	1.321878	36.545029	24.48324	22.248779	18.15173	14.392596	10.13193	36.545029	24.48324	22.248779	18.15173	14.392596	9.490105	0.716569	0.44515	0.288945	0.181517	0.118947	0.074141	5.482875	565.82837	42.033504	20.16498	17.48197	16.619701	0.580882	0.338043	0.184534	0.0999	124.58334	0	0	2	3	0	51	55	28	28	5	5	1	1	51	-23	0.54902	-1.642857	0.178571	908.82416	1.780932	907.04321	94.361916	96.902084	171.64967	21.84379	7.938765	11.360349	0	0	35.550434	469.21713	28.423664	70.035774	43.034393	0	0	76.540794	49.49913	325.89627	223.67763	34.923889	7.98017	24.148668	0	24.663788	283	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ncccc2)C1	BACE_284	1	null	8.823909	706.84161	2.4842	6	4	16	51	0	7	5	137.47	124.584	186.35229	84.255997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	1	0	1	1	1	0	0	0	1	0	0	0	0	0	3	9	0	12	6	0	3	5	0	1	0	0	1	0	2	0	0	0	0	1	1	0	1	3	1	0	0	0	2	0	0	0	0	0	14.0963	23.9366	0	42.4711	8.9464	0	4.9087	8.2296	0	0.7351	0	0	5.1534	0	12.7632	0	0	0	0	6.482	4.3373	0	19.094	58.807098	9.955	0	0	0	36.9963	0	0	0	0	0	4.6988	2.6596	0	3.5393	1.4911	0	1.6362	1.6459	0	0.7351	0	0	5.1534	0	6.3816	0	0	0	0	6.482	4.3373	0	19.094	19.6024	9.955	0	0	0	18.4981	0	0	0	0	0	264	703	309	642	81	35.887306	1.87156	2.021162	0.166928	10,427	8.17804	43.09124	33	3.257691	0.18246	419,118.94	253.17661	305.54596	112.5	44,168	72,134	72.523643	17	46,055	122,010	408.90195	272	6,982	353	86.742699	7.453776	2.452439	1,628	768	15.058824	2.221453	29.564178	17.906595	13.962997	10.456789	6.927329	4.726919	0.57969	0.325574	0.181338	0.104568	0.057251	0.034253	9,230	605.34979	5.597092	5,400	0.976723	12	6	4.354167	3.220556	2.271945	1.357642	1.392503	0.98441	0.901906	0.681055	0.218182	0.077922	0.053755	0.03834	0.026114	0.014919	0.013787	0.009557	0.00893	0.006677	0.461507	59,333	127.70534	253.17661	154.084	28.75	75	167	0	96	0	0	80	0	100	0	0	0	0	0	4	0	9,218.417	9,229.124	9,216.6592	12,025.243	12,753.315	1.484998	1.48331	1.485142	1.146682	1.083159	19	10	0.9	1.321878	36.545029	24.48324	22.248779	18.15173	14.392596	10.13193	36.545029	24.48324	22.248779	18.15173	14.392596	9.490105	0.716569	0.44515	0.288945	0.181517	0.118947	0.074141	5.482875	565.82837	42.033504	20.16498	17.48197	16.619701	0.580882	0.338043	0.184534	0.0999	124.58334	0	0	2	3	0	51	55	28	28	5	5	1	1	51	-23	0.54902	-1.642857	0.178571	908.82416	1.780932	907.04321	94.361916	105.48208	160.88751	10.921895	5.29251	11.360349	4.988153	0	35.550434	479.97931	28.423664	70.035774	43.034393	0	0	76.540794	55.432873	314.97437	228.66577	34.923889	7.98017	24.148668	0	24.663788	284	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_285	1	null	8.721247	597.76367	2.8356	6	3	12	42	0	3	5	138.42	94.167999	159.655	71.950996	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	1	0	0	0	4	8	0	7	3	0	1	7	0	2	0	0	1	0	1	0	0	0	0	2	0	0	1	1	2	0	0	0	1	0	1	0	0	0	19.5037	22.379499	0	24.742599	4.6067	0	1.3231	15.2887	0	3.524	0	0	5.4792	0	5.9694	0	0	0	0	13.2606	0	0	18.3132	17.315001	17.9853	0	0	0	18.5439	0	2.3918	0	0	0	4.8759	2.7974	0	3.5347	1.5356	0	1.3231	2.1841	0	1.762	0	0	5.4792	0	5.9694	0	0	0	0	6.6303	0	0	18.3132	17.315001	8.9926	0	0	0	18.5439	0	2.3918	0	0	0	226	543.44446	263	514.66669	63	30.106562	1.894737	2.047916	0.182251	6,403	7.436701	37.112129	32	3.030954	0.203366	12,840.479	190.69762	239.46799	91.5	27,563	41,816.332	48.523811	15	29,031	66,086.664	304.90475	212	3,902	192	53.025105	6.616372	2.229872	1,230	570	13.571428	1.802721	24.860306	14.693208	12.959935	7.549784	6.030024	4.019615	0.591912	0.319418	0.193432	0.094372	0.055834	0.03092	5,502.6523	434.80353	6.011449	4,200	0.958253	12	4	3.465278	2.814445	1.423333	1.434331	0.943559	0.739229	0.620316	0.439961	0.26087	0.061538	0.055004	0.041389	0.020628	0.021408	0.013876	0.011033	0.009258	0.006567	0.495005	33,861	102.28481	190.69762	130.43182	22.694445	45	106	31	31	0	0	42	40	36	0	0	5	0	0	0	0	5,523.0654	5,571.0273	5,522.3359	6,741.7998	7,029.498	1.416662	1.405926	1.416757	1.170195	1.124295	17	9	0.888889	1.228788	30.260756	20.475845	20.135866	14.682335	12.431912	10.022478	29.907202	20.021721	19.552563	14.001149	11.623353	8.865343	0.712076	0.435255	0.291829	0.175014	0.111763	0.070923	4.972996	432.94931	33.79443	15.826229	16.027102	12.734247	0.589087	0.318971	0.176981	0.100709	94.166664	0	1	1	3	0	42	46	24	26	5	3	0.6	1.666667	49	-23	0.571429	-1.916667	0.125	743.51007	1.780932	741.72913	93.216339	38.819675	133.07764	38.974442	9.895092	5.680174	0	0	25.182302	398.66437	38.175629	24.717337	36.658752	0	15.935058	30.917171	54.025871	289.99054	160.76544	44.084885	7.407086	16.168497	0	24.663788	285	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
Fc1cc(cc(c1)C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_286	1	null	8.721247	538.67328	3.7644	5	4	11	39	0	3	4	97.290001	90.167999	142.64571	64.190002	1	1	1	1	1	1	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	4	8	1	5	3	1	1	6	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	2	0	0	0	1	0	0	0	0	0	19.443501	22.247999	7	18.130899	4.5538	3.8796	1.2956	13.0911	0	3.5151	0	0	5.446	0	5.8949	0	0	0	0	7.3507	0	0	18.117201	17.121	17.873301	0	0	0	17.9799	0	0	0	0	0	4.8609	2.781	7	3.6262	1.5179	3.8796	1.2956	2.1818	0	1.7576	0	0	5.446	0	5.8949	0	0	0	0	7.3507	0	0	18.117201	17.121	8.9366	0	0	0	17.9799	0	0	0	0	0	206	509	238	478	59	26.928509	1.828125	1.994662	0.192705	5,232	7.060729	34.909748	28	2.97737	0.207801	26,016.045	170.75798	217.35873	85	21,998	34,726	43.648914	14	22,542	55,488	268.30768	188	3,132	174	51.362572	6.139066	2.23823	1,054	500	12.820513	1.656805	23.427494	13.726918	12.267015	7.03718	5.745587	3.729459	0.600705	0.326831	0.201099	0.099115	0.058036	0.033299	4,530.5381	291.62787	5.669412	840	0.980494	12	3.555556	3.6875	2.684444	1.354167	1.339592	0.921875	0.665155	0.575625	0.413019	0.285714	0.060264	0.0625	0.043297	0.021841	0.022327	0.014404	0.011086	0.009925	0.007	0.531358	26,326	92.934929	170.75798	116.22961	21.5	16	66	0	26	0	0	42	0	36	0	0	0	0	0	0	0	4,583.1069	4,587.2192	4,582.4136	5,603.8789	5,873.7378	1.599002	1.5976	1.599118	1.31598	1.257892	16	8	1	1.406981	28.208532	18.487246	18.022221	12.573171	11.279193	8.133491	28.208532	18.487246	18.022221	12.573171	10.815804	8.133491	0.723296	0.440173	0.295446	0.177087	0.113851	0.07262	4.681499	383.58774	31.867605	14.903718	14.107751	12.178098	0.587149	0.316407	0.173507	0.098028	90.166664	0	1	0	3	0	39	42	19	21	4	2	0.5	2	40	-19	0.487179	-2	0.105263	719.42413	15.818947	703.60516	93.216339	38.819675	99.014641	20.673861	9.406118	5.680174	0	14.038015	25.182302	413.39301	38.175629	24.717337	27.216984	0	14.038015	30.917171	54.025871	301.86465	139.24112	40.987972	7.407086	16.168497	0	24.663788	286	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
Fc1cc(ccc1F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_287	1	null	8.69897	502.61639	3.1063	4	3	9	36	0	3	4	88.059998	86.667999	132.58659	59.283001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	4	7	0	5	3	0	1	6	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	2	0	0	0	0	0	19.4095	20.442301	0	17.321899	4.4922	0	1.3311	10.5932	0	3.4912	0	0	5.3837	0	5.7459	0	0	0	0	7.2845	0	0	17.744101	16.362801	9.6305	0	0	0	33.5597	0	0	0	0	0	4.8524	2.9203	0	3.4644	1.4974	0	1.3311	1.7655	0	1.7456	0	0	5.3837	0	5.7459	0	0	0	0	7.2845	0	0	17.744101	16.362801	9.6305	0	0	0	16.7799	0	0	0	0	0	194	493	225	457	55	24.849066	1.815126	1.994218	0.200606	4,246	6.739683	32.779041	28	2.968303	0.216398	22,837.65	152.82742	195.99754	79.5	18,005	29,177	38.67284	14	18,547	47,752	235.88889	166	2,516	166	53.337524	5.723399	2.612688	969	456	12.666667	1.666667	21.612753	12.832731	11.722982	6.663799	5.442148	3.596134	0.600354	0.329044	0.20212	0.09946	0.059154	0.033926	3,602.9238	250.49045	5.596534	840	0.987133	11.5	4	3.1875	2.644445	1.236111	1.297143	0.883681	0.652809	0.50125	0.384042	0.294872	0.071429	0.057955	0.048081	0.022073	0.024474	0.016067	0.0128	0.01023	0.008001	0.55798	20,709	85.340477	152.82742	106.53349	20.25	16	45	0	55	0	0	22	0	57	0	0	0	0	0	3	0	3,721.7678	3,725.676	3,719.7874	4,507.6685	4,730.873	1.56776	1.566239	1.568282	1.300813	1.242695	16	8	1	1.379186	26.087212	16.928072	17.203289	11.85209	10.206411	7.701216	26.087212	16.928072	17.203289	11.85209	9.743023	7.701216	0.724645	0.434053	0.296608	0.176897	0.110716	0.072653	4.47112	345.32803	28.879349	12.82341	12.532698	10.286992	0.60043	0.316844	0.166125	0.098747	86.666664	0	1	0	3	0	36	39	19	21	4	2	0.5	2	40	-19	0.527778	-2	0.105263	655.56616	1.780932	653.78522	83.99115	38.819675	89.010406	20.673861	7.938765	11.360349	0	0	42.95752	360.81445	28.171394	24.717337	44.992203	0	0	39.497169	45.445873	299.93298	84.453911	28.755558	26.747604	8.188327	0	24.663788	287	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_288	1	null	8.69897	612.72711	3.743	5	4	16	44	0	3	3	115.71	111.169	165.2207	75.247002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	4	7	0	10	3	0	2	8	0	0	0	0	1	0	1	0	0	0	0	0	1	0	2	2	1	0	0	0	2	0	0	0	0	0	17.592899	18.5973	0	34.1502	2.5178	0	2.5212	13.5258	0	0	0	0	4.9193	0	5.8744	0	0	0	0	0	4.2557	0	33.802299	37.081699	8.0548	0	0	0	35.530102	0	0	0	0	0	4.3982	2.6568	0	3.415	0.8393	0	1.2606	1.6907	0	0	0	0	4.9193	0	5.8744	0	0	0	0	0	4.2557	0	16.901199	18.5408	8.0548	0	0	0	17.7651	0	0	0	0	0	216	615	246	550	67	29.243515	1.783784	1.943762	0.184921	7,443	7.867865	38.691471	23	3.243524	0.205067	441,546.91	198.22119	255.31679	97.5	30,402	50,921	59.227272	14	30,480	84,574	338.31818	227	4,898	268	73.275589	6.619361	2.429949	1,323	646	14.681818	2.07438	25.854965	15.048862	11.021025	7.302405	5.086896	3.047615	0.587613	0.327149	0.177758	0.096084	0.054116	0.030784	6,730.8335	259.87958	5.918348	216	0.981448	10.5	4.444445	3.375	2.528889	1.895833	1.222857	0.899306	0.921139	0.465	0.446587	0.228261	0.071685	0.050373	0.03719	0.026702	0.016751	0.01249	0.012618	0.006458	0.006766	0.462529	41,355	103.40071	198.22119	132.85385	25.75	20	98	0	52	0	0	90	0	104	0	0	0	0	0	4	0	6,312.3809	6,319.9795	6,310.4238	8,008.3838	8,473.6699	1.975899	1.973652	1.976289	1.575349	1.492844	19	10	0.9	1.679992	32.22504	21.035646	18.635246	14.502213	11.654691	7.96961	32.22504	21.035646	18.635246	14.502213	11.654691	7.96961	0.732387	0.457297	0.300568	0.190819	0.123986	0.080501	5.006026	431.76205	38.331493	19.642969	16.031528	17.112371	0.569589	0.327068	0.174097	0.097277	111.16666	0	0	0	3	0	44	46	18	18	3	3	1	1	33	-15	0.409091	-1.666667	0.166667	814.96301	1.780932	813.18213	93.780991	119.07697	102.3359	9.751966	12.653861	16.425537	0	0	35.550434	425.38739	44.809891	35.876671	43.034393	0	0	37.771442	88.721268	261.31158	211.9996	35.014828	0	31.759581	0	24.663788	288	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)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]C2(CC2)c2cc(ccc2)C(C)C)ccc3)c1)CCC	BACE_289	1	null	8.69897	663.88959	6.1562	4	4	10	47	0	3	5	132.96001	102.502	173.5753	83.851997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	0	4	9	0	11	3	0	1	7	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	1	0	0	18.9669	25.591499	0	46.671799	5.2119	0	1.4183	19.373301	0	2.1416	0	0	5.6959	0	12.9541	0	0	0	0	0	3.5307	0	18.9181	55.405701	9.6421	0	0	0	0	0	0	-2.5843	0	0	4.7417	2.8435	0	4.2429	1.7373	0	1.4183	2.7676	0	2.1416	0	0	5.6959	0	6.477	0	0	0	0	0	3.5307	0	18.9181	18.468599	9.6421	0	0	0	0	0	0	-2.5843	0	0	248	549.02368	291	493.92307	78	33.284615	1.88	2.030299	0.173332	8,371	7.743756	40.32729	33	3.213881	0.188842	43,097.063	227.06113	275.30362	99.666664	35,677	51,462	54.974197	16	37,324	77,250.617	356.21277	244	5,274	263	60.500095	6.952745	5.345352	1,474	691	14.702127	1.989135	28.465849	17.594431	14.185274	10.07395	6.746601	4.36191	0.605656	0.344989	0.194319	0.109499	0.060238	0.033813	6,549.9092	464.68091	5.375153	9,504	1.034967	12	5.888889	3.604167	2.590555	2.326111	1.544671	0.986076	1.028738	0.601883	0.459949	0.235294	0.084127	0.046207	0.032792	0.027048	0.017163	0.010956	0.011559	0.007431	0.006301	0.472577	45,858	117.40637	227.06113	148.11473	24.777779	36	120	22	0	0	0	78	27	0	0	0	0	0	0	0	0	6,881.354	7,097.6006	6,882.3799	9,001.2422	9,306.2188	1.559284	1.517812	1.559045	1.1975	1.154722	19	10	0.9	1.290432	33.855873	23.313084	22.312456	18.100206	13.868402	9.887919	33.605873	22.49197	20.965494	16.440304	13.045321	9.334986	0.715019	0.441019	0.287199	0.184723	0.116476	0.073504	5.177807	509.88766	38.724434	19.368568	14.942858	15.95823	0.587656	0.340922	0.172363	0.096517	103.55556	1	0	0	3	1	47	51	31	33	5	3	0.6	1.666667	63	-30	0.659574	-1.935484	0.096774	861.44116	6.230293	855.21088	95.775131	105.71223	119.12807	14.201327	10.296313	14.433915	0	0	0	501.8942	28.171394	24.717337	6.779002	33.175568	0	73.817162	72.592865	371.37863	188.05788	22.207777	0	15.87979	0	24.663788	289	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of ethidium homodimer. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ethidium homodimer." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_290	1	null	8.69897	601.59711	3.9575	3	3	10	40	0	4	3	114.61	129.50101	133.92979	59.102001	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	3	4	0	6	4	0	0	6	0	3	0	1	1	0	0	0	0	0	0	0	0	0	1	2	1	0	0	0	7	0	0	1	0	0	14.7221	7.296	0	21.4181	-0.8036	0	0	7.0132	0	-9.1451	0	8.6306	4.7458	0	0	0	0	0	0	0	0	0	17.356001	34.999199	5.9897	0	0	0	109.027	0	0	-2.7292	0	0	4.9074	1.824	0	3.5697	-0.2009	0	0	1.1689	0	-3.0484	0	8.6306	4.7458	0	0	0	0	0	0	0	0	0	17.356001	17.499599	5.9897	0	0	0	15.5753	0	0	-2.7292	0	0	216	747.02368	249	532.46155	66	24.849066	1.643836	1.86121	0.200606	5,744	7.364102	35.773552	31	3.050228	0.215507	15,159,734	178.38188	225.66208	94.166664	23,459	45,859.383	48.16	18	23,372	85,275.078	287.20001	204	3,328	190	109.98982	6.440713	7.106401	1,114	545	13.625	2.3625	22.281446	13.030444	11.944676	7.443407	5.424415	3.373958	0.557036	0.310249	0.18098	0.099245	0.057099	0.034428	4,908.1665	208.00122	6.243426	216	0.930746	15.5	6	4.8125	3.16	2.055556	1.571429	1.069444	0.85941	0.656875	0.574329	0.369048	0.090909	0.072917	0.047879	0.033154	0.02381	0.016453	0.015915	0.012164	0.010836	0.682248	31,128	96.897285	178.38188	126.06114	26.527779	9	48	11	113	0	0	35	13	237	0	0	67	0	0	90	0	4,742.2842	4,850.2783	4,733.5342	6,514.8008	6,907.1475	1.990757	1.942862	1.993419	1.487781	1.416873	17	9	0.888889	1.649482	30.508783	19.024042	21.600851	14.132368	11.92651	8.213506	30.258783	18.170488	20.314619	13.317594	10.896481	7.287962	0.75647	0.432631	0.307797	0.177568	0.1147	0.074367	4.511376	395.35767	34.577026	12.983131	12.318832	11.222952	0.623185	0.326329	0.158707	0.084299	129.05556	0	0	0	3	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	665.5257	1.780932	663.74481	50.167561	71.510376	86.719269	9.751966	116.0496	15.429726	0	0	17.775217	298.12201	28.171394	12.853045	51.570648	108.11083	0	56.657166	27.648426	154.64345	152.09631	36.498634	0	8.188327	0.980913	28.106575	290	None	{ "generated_text": "The molecule is a sulfonium compound that is the cationic component of the histological dye 'cyclohexyl violet'. It has a role as a fluorochrome and a histological dye. It is a sulfonium compound, an organic cation and a secondary amino compound." }
S1(=O)(=O)CC(Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_291	1	null	8.69897	577.65167	2.8192	4	3	11	39	1	5	3	123.84	111.251	139.52319	61.847	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	4	5	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	1	2	2	0	0	0	4	0	0	1	0	0	18.2075	8.9325	0	22.8517	2.2157	0	0	9.6915	0	-2.3399	0	9.2214	4.9167	0	0	0	0	0	0	0	0	0	17.6572	35.553299	15.0633	0	0	0	68.547203	0	0	-2.5535	0	0	4.5519	1.7865	0	3.8086	0.5539	0	0	1.6152	0	-1.17	0	9.2214	4.9167	0	0	0	0	0	0	0	0	0	17.6572	17.7766	7.5317	0	0	0	17.136801	0	0	-2.5535	0	0	206	625.02368	237	460.46155	63	24.849066	1.689531	1.891094	0.200606	5,436	7.336032	35.149521	28	3.220548	0.220271	1,104,000	170.27226	218.8203	88.666664	22,234	39,419	47.956608	16	22,183	67,924.922	278.76923	197	3,189	181	87.767387	6.579998	6.039178	1,123	548	14.051282	2.311637	22.762909	13.279994	11.967008	7.556354	5.478205	3.487332	0.583664	0.323902	0.193016	0.104949	0.061553	0.035585	4,637.3335	201.4388	6.158026	216	0.971707	13.5	5.555556	3.9375	3.16	1.833333	1.365714	1.029514	0.805745	0.596875	0.45026	0.329268	0.089606	0.0625	0.052667	0.02957	0.022028	0.016605	0.01465	0.011703	0.009189	0.628597	29,359	92.925072	170.27226	123.97832	24.277779	9	65	11	62	0	0	70	23	151	0	0	37	0	0	27	0	4,494.7231	4,597.1455	4,490.1704	6,094.7036	6,410.106	1.954751	1.906943	1.956171	1.47773	1.416144	18	9	1	1.621656	29.422998	18.850721	20.167837	13.952295	11.235946	8.526005	29.172998	17.997169	18.881607	13.137521	10.205916	7.600461	0.748026	0.438955	0.304542	0.182466	0.114673	0.077556	4.524012	376.67712	33.763046	13.705974	12.573139	11.865523	0.607753	0.32756	0.158897	0.093768	110.80556	0	0	0	3	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	694.07129	1.780932	692.29034	69.698471	71.510376	96.723503	9.751966	61.994183	15.429726	0	0	17.775217	351.18784	38.175629	12.853045	51.570648	54.055416	0	56.657166	27.648426	167.33708	213.72079	36.498634	0.980913	8.188327	0	26.385181	291	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1	BACE_292	1	null	8.69897	603.56989	2.5351	4	4	10	40	0	4	3	134.84	133.50101	131.1356	57.903999	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	2	4	0	6	4	0	0	6	0	3	0	1	1	0	0	0	0	0	0	0	0	0	2	2	1	0	0	0	7	0	0	1	0	0	8.4258	6.9365	0	20.046101	-1.0619	0	0	5.959	0	-10.4659	0	8.5873	4.6017	0	0	0	0	0	0	0	0	0	33.0271	34.738701	5.9446	0	0	0	108.6067	0	0	-2.7843	0	0	4.2129	1.7341	0	3.341	-0.2655	0	0	0.9932	0	-3.4886	0	8.5873	4.6017	0	0	0	0	0	0	0	0	0	16.513599	17.369301	5.9446	0	0	0	15.5152	0	0	-2.7843	0	0	216	771.02368	249	548.46155	66	24.849066	1.643836	1.86121	0.200606	5,744	7.364102	35.773552	31	3.050228	0.215507	15,159,734	178.38188	225.66208	95.166664	23,459	47,451.383	48.16	18	23,372	92,432.617	287.20001	204	3,328	190	117.68548	6.422936	7.120242	1,114	545	13.625	2.3625	21.728661	12.754051	11.253693	7.283832	5.338456	3.29612	0.543217	0.303668	0.170511	0.097118	0.056194	0.033634	4,908.1665	208.00122	6.243426	216	0.911004	15.5	6	4.8125	3.16	2.055556	1.571429	1.069444	0.85941	0.656875	0.574329	0.369048	0.090909	0.072917	0.047879	0.033154	0.02381	0.016453	0.015915	0.012164	0.010836	0.682248	31,128	96.897285	178.38188	126.56114	27.027779	9	69	11	113	0	0	78	22	353	0	0	67	0	0	90	0	4,732.5342	4,840.5869	4,723.8125	6,551.9717	6,953.7334	1.993549	1.945512	1.99621	1.481742	1.409993	17	9	0.888889	1.649482	30.508783	19.024042	21.600851	14.132368	11.92651	8.213506	30.258783	18.170488	20.314619	13.317594	10.896481	7.287962	0.75647	0.432631	0.307797	0.177568	0.1147	0.074367	4.511376	395.35767	34.577026	12.983131	12.318832	11.222952	0.623185	0.326329	0.158707	0.084299	133.05556	0	0	0	3	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	649.56238	1.780932	647.78149	39.861835	90.536789	94.907593	9.751966	116.0496	15.429726	0	0	17.775217	265.24969	44.809891	12.853045	51.570648	108.11083	0	25.739992	55.808273	121.77112	146.93582	36.498634	0	16.376654	0.980913	28.106575	292	None	{ "generated_text": "The molecule is a sulfonium compound that is propane-1,3-diol in which the hydrogens attached to both sulfur atoms are replaced by fluorines. 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 sulfonium compound, an organic cation and an organofluorine compound." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1	BACE_293	1	null	8.69897	617.5965	2.8668	4	4	11	41	0	4	3	134.84	135.00101	135.7045	59.738998	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	2	5	0	6	4	0	0	6	0	3	0	1	1	0	0	0	0	0	0	0	0	0	2	2	1	0	0	0	7	0	0	1	0	0	9.3358	8.9483	0	20.891001	-0.9493	0	0	6.5736	0	-9.6352	0	8.6242	4.6869	0	0	0	0	0	0	0	0	0	32.687099	35.007	5.9806	0	0	0	109.063	0	0	-2.7674	0	0	4.6679	1.7897	0	3.4818	-0.2373	0	0	1.0956	0	-3.2117	0	8.6242	4.6869	0	0	0	0	0	0	0	0	0	16.343599	17.5035	5.9806	0	0	0	15.5804	0	0	-2.7674	0	0	220	775.02368	255	546.46155	69	25.542213	1.651007	1.864477	0.197866	6,178	7.534146	36.521561	31	3.183517	0.215305	19,640,372	184.42494	233.27985	97.166664	25,182	50,382.922	50.277214	18	25,065	96,792.156	301.36584	214	3,582	220	117.11533	6.450748	7.119331	1,193	584	14.243902	2.481856	22.435768	13.200226	11.736673	7.754141	5.470157	3.381889	0.547214	0.306982	0.175174	0.099412	0.056393	0.033819	5,289.6665	218.82927	6.437046	216	0.920946	15.5	6.444445	4.8125	3.16	2.083333	1.611429	1.069444	0.85941	0.676875	0.615651	0.360465	0.096186	0.069746	0.046471	0.032552	0.023697	0.016204	0.015626	0.012087	0.010994	0.673034	34,259	99.523987	184.42494	130.1322	27.527779	9	71	11	113	0	0	82	23	360	0	0	67	0	0	90	0	5,111.4883	5,223.0464	5,102.561	7,006.5879	7,425.7695	1.984518	1.938271	1.987023	1.48727	1.41675	18	9	1	1.647596	31.215891	19.584703	21.57696	14.924026	12.138392	8.320192	30.965891	18.73115	20.29073	14.109251	11.108362	7.394649	0.755266	0.435608	0.302847	0.180888	0.114519	0.073946	4.581683	408.32782	35.56591	13.60869	12.184015	11.805012	0.618844	0.33594	0.160515	0.083378	134.55556	0	0	0	3	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	675.92664	1.780932	674.14569	46.699112	88.148872	94.907593	9.751966	116.0496	15.429726	0	0	17.775217	287.16455	44.809891	12.853045	51.570648	108.11083	0	46.35144	35.196827	114.22272	180.84846	36.498634	0	16.376654	0.980913	28.106575	293	None	{ "generated_text": "The molecule is a sulfonium compound that is propane-1,3-diol in which the hydrogens attached to both sulfur atoms are replaced by fluorines. It is a sulfonium compound and an organic cation." }
Fc1ccc(cc1OC(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_294	1	null	8.677781	568.62329	5.0207	5	3	11	40	0	3	4	97.290001	107.418	139.9444	61.573002	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	4	7	0	5	3	0	1	6	0	3	0	0	1	0	1	0	0	0	0	1	0	0	1	1	2	0	0	0	4	0	0	0	0	0	19.217699	19.811501	0	16.693399	4.0594	0	1.2165	9.9221	0	-1.2702	0	0	5.298	0	5.6536	0	0	0	0	7.2533	0	0	17.813	16.451099	14.8838	0	0	0	61.401001	0	0	0	0	0	4.8044	2.8302	0	3.3387	1.3531	0	1.2165	1.6537	0	-0.4234	0	0	5.298	0	5.6536	0	0	0	0	7.2533	0	0	17.813	16.451099	7.4419	0	0	0	15.3503	0	0	0	0	0	216	643	248	561	60	26.928509	1.771218	1.960526	0.192705	5,723	7.33718	35.756935	31	3.054752	0.212401	340,152.94	176.92163	225.52563	91.5	24,012	42,878	45.907501	16	24,579	75,778	286.14999	203	3,326	178	71.199249	5.905469	6.301211	1,144	543	13.575	1.89625	23.27693	13.618944	12.287098	6.901087	5.653179	3.744177	0.581923	0.31672	0.189032	0.095848	0.055972	0.03173	4,927.4097	309.52472	6.26038	840	0.950159	14	4.222222	3.6875	3.164444	1.534722	1.457959	1.008681	0.85034	0.66125	0.400571	0.325581	0.067019	0.061458	0.049444	0.022906	0.024299	0.016811	0.014172	0.01084	0.006906	0.592533	30,309	96.053558	176.92163	118.78597	24.25	16	71	0	125	0	0	49	0	138	0	0	0	0	0	21	0	4,946.9941	4,953.5664	4,942.3584	6,385.146	6,778.4766	1.588384	1.586538	1.589369	1.255716	1.189751	17	9	0.888889	1.380674	29.294317	18.612524	19.75087	12.490949	11.131049	8.64066	29.294317	18.612524	19.75087	12.490949	10.667661	8.64066	0.732358	0.432849	0.30386	0.173485	0.109976	0.073226	4.713532	397.7858	32.673809	14.033878	14.679584	11.463507	0.604613	0.302147	0.162981	0.100362	107.41666	0	1	0	3	0	40	43	19	21	4	2	0.5	2	40	-19	0.475	-2	0.105263	705.09265	1.780932	703.31171	83.99115	38.819675	89.010406	30.425825	7.938765	64.800781	0	0	25.182302	364.92374	28.171394	34.469303	27.216984	0	54.055416	39.497169	45.445873	299.93298	84.453911	33.820747	21.06743	8.188327	0	28.773094	294	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
FC(F)(F)c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_295	1	null	8.619789	534.63348	3.6376	4	3	10	38	0	3	4	88.059998	96.250999	138.1275	61.027	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	4	7	0	6	3	0	1	5	0	3	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	3	0	0	0	0	0	19.360201	20.232901	0	20.704201	4.334	0	1.2955	10.9113	0	-0.4037	0	0	5.3629	0	5.7441	0	0	0	0	7.2867	0	0	17.868999	16.492001	9.6404	0	0	0	48.465599	0	0	0	0	0	4.84	2.8904	0	3.4507	1.4447	0	1.2955	2.1823	0	-0.1346	0	0	5.3629	0	5.7441	0	0	0	0	7.2867	0	0	17.868999	16.492001	9.6404	0	0	0	16.155199	0	0	0	0	0	206	551	238	494	58	25.829895	1.788235	1.973353	0.196761	4,928	7.009957	34.245289	30	2.964555	0.213276	84,607.734	165.16862	210.5209	85	20,778	34,848	41.545708	15	21,325	58,580	259.36841	184	2,864	156	62.235744	5.198386	5.708622	1,031	488	12.842105	1.717452	22.568068	13.355047	12.172658	6.934096	5.650171	3.724333	0.593897	0.325733	0.196333	0.099059	0.058856	0.033553	4,232.5	279.3472	5.949376	840	0.977199	13	4.222222	3.5	2.751111	1.423611	1.339592	0.984375	0.776266	0.51	0.408938	0.317073	0.07037	0.060345	0.045852	0.023338	0.024356	0.016684	0.013619	0.009273	0.008179	0.58091	24,944	90.946945	165.16862	111.85528	22	16	45	0	87	0	0	22	0	90	0	0	0	0	0	6	0	4,328.7559	4,333.7168	4,325.4014	5,245.3413	5,513.6636	1.570988	1.569376	1.57178	1.306448	1.24732	16	8	1	1.384694	27.716969	17.728714	18.665224	12.152864	10.624921	8.008566	27.716969	17.728714	18.665224	12.152864	10.161532	8.008566	0.729394	0.432408	0.301052	0.173612	0.110451	0.072149	4.575544	372.43716	30.774555	13.204382	13.365966	10.693658	0.605013	0.311175	0.162975	0.097255	96.25	0	1	0	3	0	38	41	19	21	4	2	0.5	2	40	-19	0.5	-2	0.105263	686.13556	1.780932	684.35461	83.99115	47.399673	89.010406	20.673861	64.640434	0	0	0	7.407086	373.01294	28.171394	24.717337	9.441768	54.055416	0	56.657166	36.865875	299.93298	97.862328	28.755558	15.387257	8.188327	0	26.100143	295	None	{ "generated_text": "The molecule is a primary ammonium ion that is the conjugate acid of 3-dehydrosecodine, obtained by protonation of the primary amino group. It is a conjugate acid of a 3-dehydrosecodine." }
Fc1ccc(cc1C#N)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_296	1	null	8.619789	509.63541	2.7797	5	3	9	37	0	3	4	111.85	87.167999	138.10789	61.226002	1	1	0	1	1	1	1	1	0	1	0	0	1	0	1	0	1	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	4	7	0	5	3	1	1	6	0	2	0	0	1	0	1	0	1	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	19.4604	20.617201	0	18.0005	4.6055	2.9106	1.3635	12.0358	0	3.5072	0	0	5.4116	0	5.8035	0	11.1375	0	0	7.3017	0	0	17.83	16.440701	9.6503	0	0	0	16.849199	0	0	0	0	0	4.8651	2.9453	0	3.6001	1.5352	2.9106	1.3635	2.006	0	1.7536	0	0	5.4116	0	5.8035	0	11.1375	0	0	7.3017	0	0	17.83	16.440701	9.6503	0	0	0	16.849199	0	0	0	0	0	198	485	230	465	57	25.542213	1.819672	1.994374	0.197866	4,586	6.885886	33.526009	28	2.969777	0.215145	24,161.449	158.6897	203.28532	80.5	19,386	31,013	40.105186	14	19,932	50,186	247.89189	175	2,697	165	49.705639	5.777969	2.251153	1,000	472	12.756757	1.694668	22.182001	13.117355	11.900523	6.83101	5.560621	3.674371	0.599514	0.327934	0.201704	0.099	0.058533	0.03371	3,904.7952	264.41919	5.753728	840	0.983802	11.5	4	3.3125	2.684444	1.298611	1.297143	0.914931	0.702192	0.50125	0.384042	0.2875	0.070175	0.058114	0.046284	0.02239	0.024021	0.016051	0.013004	0.009639	0.007838	0.547178	22,824	87.910378	158.6897	109.24904	20.25	45	75	0	33	0	0	22	0	30	0	0	0	0	0	0	0	4,011.5476	4,014.9321	4,010.762	4,773.165	4,981.5933	1.571126	1.569836	1.571281	1.321543	1.267695	16	8	1	1.380246	26.794317	17.466078	17.394333	12.140765	10.629001	7.963884	26.794317	17.466078	17.394333	12.140765	10.165612	7.963884	0.724171	0.436652	0.294819	0.175953	0.11171	0.073063	4.540007	357.97412	29.912561	13.533635	12.770068	10.941235	0.595142	0.319883	0.171793	0.099833	87.166664	0	1	0	3	0	37	40	19	21	4	2	0.5	2	40	-19	0.513514	-2	0.105263	669.30792	1.780932	667.52698	83.99115	38.819675	106.45774	20.673861	27.688559	5.680174	0	0	25.182302	360.81445	28.171394	24.717337	27.216984	18.28244	0	39.497169	45.445873	299.93298	85.921265	51.883072	15.387257	8.188327	0	24.663788	296	None	{ "generated_text": "The molecule is a guanidinium ion that is the conjugate acid of egualen, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an egualen." }
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(NC(=O)c2ncccc2)ccc1	BACE_297	1	null	8.603801	481.5209	4.0102	4	1	5	36	0	1	5	102.37	87.586998	134.5118	64.400002	1	1	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	2	1	0	13	0	0	3	8	0	1	0	1	0	0	1	0	0	0	1	1	0	1	0	2	0	0	0	0	1	0	0	0	0	0	8.2544	2.1878	0	41.7822	0	0	2.744	12.2476	0	-0.2243	0	9.548101	0	0	4.6883	0	0	0	6.7222	5.5418	0	3.3301	0	31.490299	0	0	0	0	17.972	0	0	0	0	0	4.1272	2.1878	0	3.214	0	0	0.9147	1.5309	0	-0.2243	0	9.548101	0	0	4.6883	0	0	0	6.7222	5.5418	0	3.3301	0	15.7451	0	0	0	0	17.972	0	0	0	0	0	198	536	243	557	68	26.353144	1.92	2.079301	0.194798	3,701	5.874603	32.01059	30	2.823696	0.187211	2,522.6035	164.37828	190.92986	78	16,082	27,514	36.512344	14	16,897	48,957	205.61111	133	2,614	182	47.946358	6.963867	2.469612	871	401	11.138889	1.535494	19.826113	11.54015	8.622716	6.407038	4.609988	2.858672	0.550725	0.288504	0.146148	0.075377	0.040087	0.020566	2,903.3218	265.69745	3.972095	6,264	0.865511	8	5.333334	4.263889	2.691667	1.771389	1.302177	1.039116	0.649298	0.346258	0.242428	0.2	0.090395	0.062704	0.038452	0.025306	0.018341	0.016236	0.012251	0.008445	0.006927	0.472131	15,761	92.153961	164.37828	108.20005	19	62	67	0	34	0	0	11	0	19	0	0	0	0	0	0	0	2,863.9644	2,867.1255	2,863.1433	3,509.7524	3,693.1338	1.806199	1.804409	1.806538	1.501518	1.434295	14	7	1	1.406425	25.449018	17.345409	15.899499	14.190952	12.067112	8.593618	25.449018	17.345409	15.899499	14.190952	12.067112	8.393634	0.706917	0.433635	0.269483	0.166952	0.104931	0.062639	4.296778	381.42007	27.505886	11.586538	8.22104	8.852722	0.59023	0.367875	0.207763	0.117854	87.583336	0	0	1	4	0	36	40	27	29	5	3	0.6	1.666667	55	-26	0.75	-1.925926	0.111111	536.10767	0	536.10767	46.162128	95.177612	111.69319	21.84379	22.348471	10.364537	4.699446	0	17.775217	206.04326	-0.300915	67.878304	24.29652	0	0	42.899986	74.452652	128.58783	142.26558	41.432129	0	0	14.595568	0	297	None	{ "generated_text": "The molecule is a member of the class of benzamides that is obtained by the formal condensation of 2,4-dimethylbenzoic acid and benzotriazole. It acts as an inhibitor for tubulin acetylation mediated by trichostatin A. It has a role as an inhibitor. It is a member of benzotriazoles, a member of benzamides and a member of pyrroles. It derives from a 2,4-dimethylbenzoic acid and a benzotriazole." }