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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	dCH2_Key int64 0 1	ssCH2_Key int64 0 1	tCH_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	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	ssNH_Key int64 0 1	aaNH_Key int64 0 1	tN_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	aasN_Key int64 0 1	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_Key int64 0 1	aaO_Key int64 0 1	aOm_Key int64 0 1	sOm_Key int64 0 1	sF_Key int64 0 1	aaS_Key int64 0 1	dssS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sCH3_Cnt int64 0 11	dCH2_Cnt int64 0 1	ssCH2_Cnt int64 0 25	tCH_Cnt int64 0 1	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	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	ssNH_Cnt int64 0 9	aaNH_Cnt int64 0 2	tN_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	aaS_Cnt int64 0 1	dssS_Cnt int64 0 1	ddssS_Cnt int64 0 2	sCl_Cnt int64 0 2	sCH3_Sum float64 0 51.2	dCH2_Sum int64 0 7	ssCH2_Sum float64 -0.74 82.7	tCH_Sum int64 0 8	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	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	ssNH_Sum float64 0 51.7	aaNH_Sum float64 0 10.9	tN_Sum float64 0 12.2	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	aaS_Sum float64 0 3.71	dssS_Sum float64 -0.15 0.28	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sCH3_Avg float64 0 5.39	dCH2_Avg int64 0 7	ssCH2_Avg float64 -0.37 3.62	tCH_Avg int64 0 8	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	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	ssNH_Avg float64 0 6.98	aaNH_Avg float64 0 5.52	tN_Avg float64 0 12.2	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	aaS_Avg float64 0 3.71	dssS_Avg float64 -0.15 0.28	ddssS_Avg float64 -3.78 0	sCl_Avg float64 0 8.41	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 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 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 F..F (STD(F F)) int64 0 465	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 64.4k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39	Topological diameter (TD) int64 5 41	Topological radius (TR) int64 3 21	Petitjean 2D shape (PJ2DS) float64 0.67 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8	Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8	Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4	Solvation connectivity index chi-3 (SCIX3) float64 2.83 32	Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8	Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5	Connectivity index chi-0 (CIX0) float64 7.4 71.8	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8	Connectivity index chi-2 (CIX2) float64 3.91 42.4	Connectivity index chi-3 (CIX3) float64 2.83 32	Connectivity index chi-4 (CIX4) float64 2.03 23.8	Connectivity index chi-5 (CIX5) float64 1.18 17.9	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 8.3	reciprocal distance square Randic-type index (RDSR) float64 46 1.25k	1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8	3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2	Kier flexibility (KF) float64 2.2 40.5	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 269	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 4 (RNGCNT4) int64 0 1	Ring Count 5 (RNGCNT5) int64 0 3	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 7 (RNGCNT7) int64 0 1	Ring Count 13 (RNGCNT13) int64 0 1	Ring Count 14 (RNGCNT14) int64 0 1	Ring Count 15 (RNGCNT15) int64 0 1	Ring Count 16 (RNGCNT16) int64 0 1	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
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C	BACE_298	1	null	8.60206	415.5704	6.1665	2	2	6	31	0	1	4	68.010002	63.001999	128.1174	57.761002	1	0	1	0	0	1	1	0	1	1	1	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	2	0	7	0	0	8	2	0	1	5	2	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	9.1467	0	22.9858	0	0	30.5553	4.3262	0	1.9099	12.4158	4.4936	0	0	10.0917	0	6.2483	0	0	0	6.671	0	0	0	17.747601	0	0	0	0	0	0	0	0	0	4.5733	0	3.2837	0	0	3.8194	2.1631	0	1.9099	2.4832	2.2468	0	0	10.0917	0	6.2483	0	0	0	6.671	0	0	0	17.747601	0	0	0	0	0	0	0	0	0	162	334	189	363	49	22.769625	1.957895	2.084448	0.209567	3,036	6.529032	29.513546	22	3.099876	0.249759	236.8206	121.46336	162.9478	64.5	13,235	18,520	34.809574	10	13,992	26,875	195.87097	140	1,732	149	22.201019	5.669199	1.55673	881	406	13.096774	2.106139	18.656063	11.538873	9.109495	6.646637	4.695981	2.507061	0.601808	0.339379	0.193819	0.108961	0.061789	0.031735	2,430.2666	194.9911	5.580641	1,260	1.018136	6	3.777778	1.75	1.831111	1.125	0.72898	0.486111	0.381708	0.256875	0.185797	0.176471	0.080378	0.035714	0.043598	0.026786	0.018224	0.013503	0.011567	0.008286	0.006636	0.414528	15,006	71.109177	121.46336	91.776642	15.25	14	14	0	0	0	0	0	0	0	0	0	0	2,514.5833	2,515.7317	2,514.7617	2,785.2126	2,858.6511	1.527559	1.526889	1.527456	1.386574	1.353005	17	9	0.888889	1.254939	21.794317	15.00804	13.499311	11.44945	8.984612	6.034239	21.794317	15.00804	13.499311	11.44945	8.984612	6.034239	0.703043	0.441413	0.287219	0.187696	0.118219	0.076383	4.28762	274.13937	24.134949	11.421457	9.795919	8.892139	0.582066	0.339974	0.17335	0.097366	63	0	0	0	4	0	0	0	0	0	31	34	22	23	4	3	0.75	1.333333	43	-20	0.709677	-1.818182	0.136364	553.48669	0	553.48669	56.87888	81.493027	65.467857	0	11.161491	0	4.298225	0	7.026261	327.16098	0	37.570381	9.441768	0	0	66.553795	56.621891	247.78938	90.395477	37.133846	0	7.98017	0	0	298	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)-2-methylpropanamide	{ "generated_text": "The molecule is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a piperidin-1-yl group at the azepine nitrogen and a methyl group at the azepine nitrogen, resulting in the formation of a ring contraction. It is a potent, cell permeable and selective competitive inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a dibenzoazepine, a member of piperidines and a tertiary amino compound." }
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2	BACE_299	1	null	8.60206	625.82013	5.3242	4	3	6	46	0	3	7	100.41	94.751999	170.3027	80.100998	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	1	0	15	0	0	9	3	0	2	7	0	1	0	0	1	1	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	4.9134	0	45.9091	0	0	38.8326	5.299	0	3.0474	20.2976	0	1.6049	0	0	5.6863	6.5013	0	0	0	0	4.4491	3.9691	19.0846	37.5382	10.0316	0	0	0	0	0	0	0	0	4.9134	0	3.0606	0	0	4.3147	1.7663	0	1.5237	2.8997	0	1.6049	0	0	5.6863	6.5013	0	0	0	0	4.4491	3.9691	19.0846	18.7691	10.0316	0	0	0	0	0	0	0	0	254	537	304	567	79	35.481842	2.052045	2.162672	0.167879	7,675	7.415459	39.490017	38	3.035269	0.184704	361.94336	226.26295	266.57721	98	34,466	48,633	47.187145	16	37,985	75,000	333.69565	230	4,770	236	49.420696	6.95442	2.108831	1,400	625	13.586957	1.858223	27.178541	17.609655	14.081587	10.315342	7.591121	5.65977	0.590838	0.338647	0.187755	0.104195	0.057947	0.034937	5,693.3584	606.29156	5.43974	319,200	1.015942	10	4.888889	3.402778	3.377778	1.92	1.364036	1.061685	0.723104	0.542816	0.388328	0.192308	0.066971	0.043073	0.041192	0.021573	0.015156	0.012345	0.009153	0.007436	0.005393	0.409208	40,383	119.19047	226.26295	138.86353	23	33	96	0	0	0	51	0	0	0	0	0	0	6,609.8691	6,616.3496	6,610.9331	8,235.9697	8,667.3086	1.225221	1.223999	1.225024	0.985602	0.93715	17	9	0.888889	1.058337	31.674788	22.392912	20.538731	17.460089	14.324121	11.634449	31.674788	22.392912	20.538731	17.460089	13.860733	11.142867	0.688582	0.430633	0.27385	0.176365	0.10914	0.070974	5.232842	523.75702	34.448963	16.348284	13.338888	12.243074	0.587215	0.350285	0.190674	0.111766	94.75	0	1	1	4	0	0	1	0	0	46	52	38	42	7	3	0.428571	2.333333	81	-39	0.826087	-2.052632	0.078947	803.56549	1.780932	801.78455	94.704903	87.307129	97.218269	20.673861	13.346611	9.749552	0	0	0	480.56516	27.87048	36.581631	6.779002	0	0	53.205711	77.317261	388.64478	136.96338	28.755558	0	15.87979	6.904104	24.663788	299	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." }
Fc1c2c(cc(F)c1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC	BACE_300	1	null	8.5867	494.53461	5.5975	3	0	4	37	0	1	5	73.269997	90.753998	133.3364	65.216003	1	0	1	0	0	1	0	1	1	1	0	1	0	1	0	0	0	0	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	3	0	1	0	0	11	0	2	2	10	0	1	0	1	0	0	0	0	1	1	0	1	0	1	0	0	0	0	2	0	0	0	0	11.7966	0	2.1406	0	0	34.706902	0	8.5384	2.0109	13.9089	0	-0.4158	0	9.4785	0	0	0	0	6.6283	5.873	0	3.2735	0	16.057699	0	0	0	0	35.2593	0	0	0	0	3.9322	0	2.1406	0	0	3.1552	0	4.2692	1.0055	1.3909	0	-0.4158	0	9.4785	0	0	0	0	6.6283	5.873	0	3.2735	0	16.057699	0	0	0	0	17.6297	0	0	0	0	204	564	251	575	71	26.75861	1.889362	2.06103	0.193316	3,870	5.810811	32.484005	31	2.829078	0.179151	6,524.6411	172.87863	196.87041	80	16,632	28,740	36.420746	15	17,264	50,979	209.18919	134	2,782	201	51.397141	7.049724	2.623006	886	411	11.108109	1.522279	20.641129	11.836309	8.938682	6.633947	4.863403	3.085279	0.557868	0.28869	0.146536	0.075386	0.039864	0.020298	2,960.7356	263.99182	3.504917	6,264	0.866071	9	5.333334	4.263889	2.913889	2.254167	1.46381	1.069515	0.793667	0.395633	0.272117	0.219512	0.087432	0.060055	0.038852	0.02966	0.018767	0.015064	0.013011	0.008418	0.008003	0.49077	16,171	96.033607	172.87863	110.71746	19.5	37	27	0	53	0	0	0	18	0	0	0	4	2,969.0239	2,971.5952	2,966.7227	3,368.759	3,494.2058	1.890984	1.889609	1.892051	1.695394	1.644705	14	7	1	1.459849	26.319262	17.777262	16.409536	14.406047	12.612218	9.220626	26.319262	17.777262	16.409536	14.406047	12.612218	9.020641	0.711331	0.433592	0.269009	0.163705	0.103379	0.061365	4.285452	401.95639	28.412449	11.779032	8.198828	9.045166	0.588821	0.364868	0.211128	0.122688	90.75	0	0	1	4	0	0	0	0	0	37	41	27	29	5	3	0.6	1.666667	55	-26	0.72973	-1.925926	0.111111	547.41974	28.375778	519.04395	48.782597	69.437614	86.789688	32.765686	27.728479	11.360349	0	28.375778	35.550434	206.62912	-0.300915	49.939968	35.550434	0	14.038015	25.739992	68.390755	179.70135	135.07903	32.376995	0	0	6.904104	0	300	5-[3-amino-4,6-difluoro-1-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]isoindol-1-yl]-1-ethyl-3-methylpyridin-2-one	{ "generated_text": "The molecule is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dimethyl-3,4-dihydro-2H-pyrrolo[2,3-b][1,4]benzodiazepin-4-yl group. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and GFR. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is a member of isoindoles, a nitrile, a dicarboximide, a member of pyrroles and a tertiary 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(OCCC)C1	BACE_301	1	null	8.585027	657.81073	2.7087	5	4	16	47	0	7	4	124.58	115.417	173.5408	76.254997	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	4	0	10	0	0	8	6	0	3	4	0	1	0	0	1	2	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	19.0075	0	28.1464	0	0	28.5035	9.5177	0	4.9922	6.0489	0	0.7605	0	0	5.2532	12.8125	0	0	0	0	4.3629	0	19.073799	58.726299	10.2323	0	0	0	36.9188	0	0	0	0	4.7519	0	2.8146	0	0	3.5629	1.5863	0	1.6641	1.5122	0	0.7605	0	0	5.2532	6.4062	0	0	0	0	4.3629	0	19.073799	19.575399	10.2323	0	0	0	18.4594	0	0	0	0	240	631	281	566	75	32.016106	1.813505	1.976235	0.176732	8,117	7.508788	40.107807	29	3.081082	0.18053	399,053.84	227.03915	273.70392	104	33,647	54,166	59.323677	16	34,212	87,872	345.40427	229	5,471	298	82.657089	7.342694	2.414092	1,319	634	13.489362	1.883205	28.014671	16.989668	13.201709	9.821401	6.52511	4.607877	0.596057	0.339793	0.188596	0.107927	0.059319	0.03572	7,266.6665	390.54187	4.944864	900	1.01938	11.5	5.777778	4.416667	3.069444	2.261667	1.382903	1.317815	0.897991	0.897531	0.647997	0.23	0.08254	0.058889	0.038368	0.027581	0.016463	0.014019	0.009258	0.009548	0.006894	0.486666	42,143	116.37866	227.03915	141.52405	27	33	114	0	70	0	80	0	100	0	0	0	4	7,248.4883	7,257.2524	7,246.5615	9,331.0674	9,889.7344	1.73843	1.736368	1.738694	1.359474	1.28496	17	9	0.888889	1.559605	34.139252	22.465601	20.309622	16.409748	12.938176	9.444316	34.139252	22.465601	20.309622	16.409748	12.938176	8.80249	0.726367	0.449312	0.290137	0.180327	0.11762	0.073971	5.087038	504.19437	39.664948	18.926132	15.756745	15.972427	0.577837	0.337155	0.185374	0.10187	115.41666	0	0	2	2	0	0	0	0	0	47	50	22	22	4	4	1	1	40	-18	0.468085	-1.636364	0.181818	884.51105	1.780932	882.7301	109.40204	79.742088	140.68359	0	5.29251	11.360349	0	0	35.550434	502.48004	28.423664	60.594009	43.034393	0	0	78.266518	42.72224	365.67694	174.07675	34.923889	7.98017	24.148668	0	24.663788	301	None	{ "generated_text": "The molecule is a tertiary ammonium ion that is the conjugate acid of vemurafenib, arising from protonation of the piperidine nitrogen. It is a conjugate acid of a vemurafenib." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ccccc2)C1	BACE_302	1	null	8.585027	691.82703	3.5993	5	4	15	50	0	7	5	124.58	122.084	183.7773	83.674004	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	3	0	8	0	0	13	6	0	3	5	0	1	0	0	1	2	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	14.0831	0	21.6856	0	0	46.7659	8.8115	0	4.8921	8.1664	0	0.7336	0	0	5.115	12.7336	0	0	0	0	4.329	0	19.0165	58.687801	9.6348	0	0	0	36.898201	0	0	0	0	4.6944	0	2.7107	0	0	3.5974	1.4686	0	1.6307	1.6333	0	0.7336	0	0	5.115	6.3668	0	0	0	0	4.329	0	19.0165	19.562599	9.6348	0	0	0	18.4491	0	0	0	0	260	683	305	632	80	35.194157	1.869159	2.021588	0.168564	9,712	7.928163	42.275913	33	3.207727	0.179729	307,329.41	247.92859	297.04779	110	41,179	66,873	67.4384	17	42,938	112,418	388.48001	259	6,474	318	84.123856	7.442525	2.446955	1,508	711	14.22	2.1176	28.987209	17.608694	13.761822	10.309677	6.892248	4.655487	0.579744	0.326087	0.181077	0.104138	0.056961	0.033735	8,566.833	572.67151	5.332474	5,400	0.978261	12	5.777778	4.604167	3.095556	2.2375	1.436825	1.39594	0.902274	0.937531	0.65616	0.222222	0.076023	0.057552	0.036852	0.025718	0.016144	0.0141	0.008846	0.009375	0.006433	0.466834	53,330	125.68399	247.92859	150.53812	28	33	114	0	70	0	80	0	100	0	0	0	4	8,570.0059	8,579.9629	8,568.167	11,136.408	11,805.721	1.507386	1.50567	1.507555	1.1674	1.103072	18	9	1	1.339482	35.837925	23.98324	21.907131	17.835234	14.291512	10.036111	35.837925	23.98324	21.907131	17.835234	14.291512	9.394285	0.716758	0.444134	0.288252	0.180154	0.118112	0.073393	5.380494	555.25519	41.054241	19.463524	16.844521	15.981205	0.581833	0.338808	0.186712	0.101044	122.08334	0	0	2	3	0	0	0	0	0	50	54	28	28	5	5	1	1	51	-23	0.56	-1.642857	0.178571	887.7403	1.780932	885.95935	87.809677	122.64207	130.67935	9.751966	5.29251	16.425537	0	0	35.550434	479.58875	28.171394	60.594009	43.034393	0	0	93.70079	55.432873	304.05246	211.03784	34.923889	7.98017	24.148668	0	24.663788	302	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(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ncccc2)C1	BACE_303	1	null	8.585027	692.815	2.9905	6	4	15	50	0	7	5	137.47	123.084	181.9339	82.420998	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	1	1	0	0	0	1	0	0	0	0	3	0	8	0	0	12	6	0	3	5	0	1	0	0	1	2	0	0	0	1	1	0	1	3	1	0	0	0	2	0	0	0	0	14.053	0	21.431101	0	0	41.824699	8.5402	0	4.8442	7.6612	0	0.7229	0	0	5.0464	12.6821	0	0	0	6.2834	4.3102	0	18.9268	58.569599	9.305	0	0	0	36.804699	0	0	0	0	4.6843	0	2.6789	0	0	3.4854	1.4234	0	1.6147	1.5322	0	0.7229	0	0	5.0464	6.341	0	0	0	6.2834	4.3102	0	18.9268	19.523199	9.305	0	0	0	18.402399	0	0	0	0	260	699	305	646	80	35.194157	1.869159	2.021588	0.168564	9,712	7.928163	42.275913	33	3.207727	0.179729	307,329.41	247.92859	297.04779	110.5	41,179	67,865	67.4384	17	42,938	115,748	388.48001	259	6,474	318	86.222702	7.43426	2.467363	1,508	711	14.22	2.1176	28.857073	17.468491	13.616744	10.18889	6.7883	4.612988	0.577141	0.323491	0.179168	0.102918	0.056102	0.033427	8,566.833	572.67151	5.332474	5,400	0.970472	12	5.777778	4.604167	3.095556	2.2375	1.436825	1.39594	0.902274	0.937531	0.65616	0.222222	0.076023	0.057552	0.036852	0.025718	0.016144	0.0141	0.008846	0.009375	0.006433	0.466834	53,330	125.68399	247.92859	150.99225	28.25	71	162	0	94	0	80	0	100	0	0	0	4	8,553.9111	8,564.1602	8,552.1152	11,185.884	11,873.32	1.509761	1.507996	1.509924	1.163197	1.097963	18	9	1	1.339482	35.837925	23.98324	21.907131	17.835234	14.291512	10.036111	35.837925	23.98324	21.907131	17.835234	14.291512	9.394285	0.716758	0.444134	0.288252	0.180154	0.118112	0.073393	5.380494	555.25519	41.054241	19.463524	16.844521	15.981205	0.581833	0.338808	0.186712	0.101044	123.08334	0	0	2	3	0	0	0	0	0	50	54	28	28	5	5	1	1	51	-23	0.56	-1.642857	0.178571	882.52368	1.780932	880.74274	87.809677	105.48208	150.88329	20.673861	5.29251	11.360349	0	0	42.95752	458.06442	28.171394	60.594009	52.476162	0	0	76.540794	55.432873	314.97437	195.21049	34.923889	15.387257	24.148668	0	24.663788	303	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(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cc(ccc2)C(F)(F)F)C1	BACE_304	1	null	8.568636	773.8515	4.362	5	4	17	55	0	7	5	124.58	148.50101	194.8549	87.070999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	3	0	9	0	0	12	6	0	3	6	0	2	0	0	1	2	0	0	0	0	1	0	1	3	1	0	0	0	5	0	0	0	0	13.9897	0	22.8008	0	0	39.6782	8.1358	0	4.7286	7.9381	0	-3.2293	0	0	5.0148	12.6544	0	0	0	0	4.2793	0	19.117599	58.870701	9.860601	0	0	0	85.434402	0	0	0	0	4.6632	0	2.5334	0	0	3.3065	1.356	0	1.5762	1.323	0	-1.6147	0	0	5.0148	6.3272	0	0	0	0	4.2793	0	19.117599	19.6236	9.860601	0	0	0	17.086901	0	0	0	0	288	857	337	734	89	37.679066	1.813187	1.983918	0.162911	13,113	8.830303	45.838036	37	3.345938	0.183825	7,702,338	280.26865	337.99222	124.5	55,034	97,821	84.118347	20	56,951	178,126	476.83636	316	8,846	371	115.34573	7.478696	5.748512	1,859	883	16.054546	2.384793	31.250858	18.774429	14.840059	11.003734	7.292109	4.977206	0.568197	0.318211	0.174589	0.101886	0.056093	0.033181	11,588.667	706.66119	6.475215	5,400	0.954632	15	7.111111	5.041667	3.709444	2.570555	1.480091	1.539187	1.076617	1.01598	0.780229	0.254237	0.08366	0.056648	0.04032	0.027346	0.01558	0.014521	0.009699	0.009407	0.007292	0.511419	81,075	138.96869	280.26865	165.51089	32.75	33	114	0	232	0	80	0	304	0	0	0	106	11,561.202	11,576.359	11,553.929	15,221.145	16,191.582	1.469956	1.468176	1.470532	1.127106	1.062805	20	10	1	1.304789	39.915276	26.088411	24.840324	19.43454	15.256534	11.024687	39.915276	26.088411	24.840324	19.43454	15.256534	10.382861	0.725732	0.442176	0.292239	0.179949	0.117358	0.074163	5.681918	625.46405	45.784081	20.792795	18.247229	17.30871	0.590909	0.338095	0.179327	0.098123	148.5	0	0	2	3	0	0	0	0	0	55	59	28	28	5	5	1	1	51	-23	0.509091	-1.642857	0.178571	952.83661	1.780932	951.05566	94.361916	114.06207	140.68359	0	64.640434	11.360349	0	0	35.550434	492.17783	28.423664	60.594009	43.034393	54.055416	0	93.70079	49.49913	304.05246	226.32388	34.923889	7.98017	24.148668	0	26.100143	304	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of flecainide. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a flecainide." }
O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C	BACE_305	1	null	8.568636	585.75623	4.5502	5	3	6	43	0	3	6	110.06	91.834999	155.51421	74.600998	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	1	0	0	0	0	0	0	0	0	3	0	10	0	0	9	3	0	2	6	0	2	0	0	1	1	0	0	0	1	0	1	1	2	1	0	0	0	0	0	0	0	0	15.8399	0	29.773399	0	0	36.126099	5.0308	0	2.4377	16.878099	0	3.6079	0	0	5.6004	6.1747	0	0	0	7.4668	0	3.5348	18.6737	34.324402	9.8477	0	0	0	0	0	0	0	0	5.28	0	2.9773	0	0	4.014	1.6769	0	1.2188	2.813	0	1.804	0	0	5.6004	6.1747	0	0	0	7.4668	0	3.5348	18.6737	17.162201	9.8477	0	0	0	0	0	0	0	0	238	519	280	536	72	31.898321	1.954546	2.099757	0.177058	6,552	7.255814	37.53756	36	3.022961	0.194433	3,501.7715	203.4742	245.27625	92	28,893	42,227	42.62196	16	31,192	65,833	304.74417	216	3,816	197	48.701618	6.410636	2.126859	1,284	583	13.55814	1.749054	25.643007	15.84317	14.12037	8.709136	6.972243	4.619738	0.596349	0.330066	0.198878	0.100105	0.05859	0.033476	4,977.8906	475.61536	5.709949	58,800	0.990198	12	4.666667	3.5625	3.026667	1.736111	1.582041	0.978316	0.742276	0.515941	0.40965	0.25	0.067633	0.049479	0.040901	0.021976	0.019293	0.012705	0.011598	0.008896	0.006716	0.482481	34,102	109.10496	203.4742	127.72243	22	40	100	0	0	0	51	0	0	0	0	0	0	5,660.3569	5,665.1792	5,661.1821	6,927.377	7,258.0928	1.307626	1.306478	1.307433	1.068717	1.020246	17	9	0.888889	1.134733	30.19166	20.556194	20.293137	15.332163	13.315954	9.976503	30.19166	20.556194	20.293137	15.332163	12.852567	9.976503	0.702132	0.428254	0.285819	0.176232	0.111761	0.072294	4.981677	467.58881	32.921875	14.829238	12.962963	11.353635	0.598643	0.330804	0.1763	0.102133	91.833336	0	1	0	4	0	1	0	0	0	43	48	32	36	6	2	0.333333	3	70	-34	0.744186	-2.125	0.0625	755.54919	1.780932	753.76831	89.045525	71.463776	117.4222	31.595757	12.641653	0	0	0	7.407086	425.97324	27.87048	35.876671	16.22077	0	0	65.23716	48.125816	351.10544	127.50254	28.755558	7.407086	15.87979	6.904104	24.663788	305	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of azumolene. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an azumolene." }
Fc1ccc(cc1CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C#C	BACE_306	1	null	8.537602	538.67328	3.7644	5	4	11	39	0	3	4	97.290001	90.167999	142.64571	64.190002	1	0	1	1	0	1	1	1	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	4	0	8	1	0	5	3	1	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	2	0	0	0	1	0	0	0	0	19.4182	0	21.9827	7	0	18.047501	4.391	3.9699	1.2597	13.0542	0	3.5002	0	0	5.4213	5.84	0	0	0	7.3429	0	0	18.0814	17.096399	17.847799	0	0	0	18.991501	0	0	0	0	4.8545	0	2.7478	7	0	3.6095	1.4637	3.9699	1.2597	2.1757	0	1.7501	0	0	5.4213	5.84	0	0	0	7.3429	0	0	18.0814	17.096399	8.9239	0	0	0	18.991501	0	0	0	0	206	509	239	479	60	26.928509	1.828125	1.994662	0.192705	5,204	7.022942	34.875839	28	2.963727	0.20657	25,175.402	171.16493	217.1532	85	21,881	34,416	43.201839	14	22,418	54,792	266.8718	187	3,115	176	52.217972	6.626989	2.283287	1,052	499	12.794871	1.637081	23.427494	13.732901	12.22505	7.109538	5.697943	3.751687	0.600705	0.326974	0.200411	0.098744	0.058142	0.03291	4,515.8716	290.68378	5.649692	840	0.980922	11.5	4.222222	3.3125	2.764444	1.465278	1.380408	0.859375	0.689846	0.555625	0.462708	0.27381	0.071563	0.055208	0.045319	0.023258	0.022265	0.013428	0.011692	0.009417	0.007843	0.52596	26,032	93.134682	171.16493	116.33063	21.5	16	66	0	23	0	42	0	32	0	0	0	0	4,564.4404	4,568.5527	4,563.7471	5,585.2124	5,855.0713	1.605548	1.604128	1.605675	1.320226	1.26171	16	8	1	1.414522	28.208532	18.504082	17.894333	12.875592	11.027905	8.23213	28.208532	18.504082	17.894333	12.875592	10.564518	8.23213	0.723296	0.440573	0.29335	0.178828	0.112388	0.072212	4.670524	384.59335	31.867605	14.903718	13.640957	12.178098	0.588126	0.321659	0.170582	0.09911	90.166664	0	1	0	3	0	0	0	0	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	306	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." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCC(F)(F)F)Cc1ccccc1)C	BACE_308	1	null	8.522879	567.64349	0.6407	3	3	11	39	1	3	4	116.63	106.502	137.7941	63.639999	1	0	1	0	0	1	1	0	1	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	1	0	0	1	0	2	0	7	0	0	8	2	0	1	4	2	1	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	3	0	0	1	0	8.3852	0	13.4224	0	0	29.5299	1.8578	0	1.0158	8.7173	4.462	-3.4395	0	0	4.3244	5.7808	0	0	0	0	3.068	3.9537	17.244801	51.6758	0	0	0	0	48.699501	0	0	-2.8045	0	4.1926	0	1.9175	0	0	3.6912	0.9289	0	1.0158	2.1793	2.231	-3.4395	0	0	4.3244	5.7808	0	0	0	0	3.068	3.9537	17.244801	17.2253	0	0	0	0	16.2332	0	0	-2.8045	0	208	603.02368	244	474.92307	67	26.640825	1.8	1.980003	0.193743	5,114	6.901485	34.802189	29	2.908397	0.20398	78,840.32	174.49084	216.39651	87.166664	21,510	37,822.383	44.006573	15	22,020	67,545.766	262.25641	182	3,130	195	74.563461	6.552092	5.531882	1,009	477	12.230769	1.877712	22.207987	13.51853	10.654513	7.788162	5.275926	3.751038	0.569436	0.32187	0.171847	0.099848	0.053836	0.029305	4,348.3159	279.89835	5.206503	1,140	0.965609	10.5	5.111111	3.354167	3.025556	1.864722	1.39678	0.755244	0.57546	0.663133	0.501386	0.25	0.082437	0.050062	0.046547	0.029136	0.022529	0.012587	0.010463	0.011634	0.008356	0.515396	25,403	95.406891	174.49084	125.05067	23.027779	36	92	22	114	0	41	17	141	0	42	0	6	4,156.104	4,259.6553	4,152.7842	5,546.2163	5,821.6636	1.780024	1.73875	1.780886	1.356612	1.296877	15	8	0.875	1.445583	28.621668	19.213112	19.460077	15.051451	11.397032	9.367965	28.371668	18.391996	18.113115	13.933745	10.625154	8.33408	0.727479	0.437905	0.292147	0.178638	0.10842	0.067757	4.579067	393.19186	32.241833	13.744433	11.155983	11.362711	0.596734	0.330842	0.167036	0.099646	106.05556	0	0	1	2	1	0	0	0	0	39	42	19	24	4	-1	-0.25	-4	49	-25	0.487179	-2.631579	-0.052632	658.68561	35.324657	623.36096	67.296051	76.928642	113.07536	44.465622	60.71463	0	0	0	0	296.20532	18.118513	17.938335	6.779002	87.23098	0	42.899986	41.086876	225.58076	159.0779	17.708305	0	15.87979	0	26.385181	308	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." }
S(=O)(=O)(N(c1cc(cc(OCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C	BACE_309	1	null	8.522879	656.73492	5.0219	4	3	15	46	0	3	4	120.93	123.169	169.38161	80.184998	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	2	0	4	0	0	17	2	0	1	7	0	1	0	0	1	1	0	0	0	0	1	0	1	3	1	0	0	0	3	0	0	1	0	7.5614	0	8.9429	0	0	57.598701	1.9339	0	0.9703	11.9434	0	-3.8868	0	0	4.6289	5.8385	0	0	0	0	2.8144	0	17.6614	51.948898	8.7052	0	0	0	47.668598	0	0	-3.0801	0	3.7807	0	2.2357	0	0	3.3882	0.967	0	0.9703	1.7062	0	-3.8868	0	0	4.6289	5.8385	0	0	0	0	2.8144	0	17.6614	17.316299	8.7052	0	0	0	15.8895	0	0	-3.0801	0	236	699.02368	270	570.76923	71	31.492857	1.827815	1.983033	0.178194	8,350	8.067633	40.056583	29	3.245234	0.20212	122,063.26	214.48669	270.24451	101.66666	34,932	61,570.617	61.001892	15	35,921	110,607.7	363.04349	250	5,200	254	84.113213	6.740578	5.707229	1,440	687	14.934783	2.204159	25.743853	15.363968	11.445474	7.540349	5.403233	3.014266	0.559649	0.31355	0.165876	0.090848	0.050974	0.027402	7,444.6665	408.53723	6.60676	1,296	0.940651	11.5	4.888889	3.8125	2.795556	2.138889	1.66449	0.71875	0.719829	0.651875	0.413325	0.234694	0.070853	0.053697	0.037274	0.026736	0.021069	0.009457	0.010138	0.009054	0.005662	0.472974	47,937	111.5555	214.48669	146.71648	26.777779	18	85	17	93	0	66	22	210	0	48	0	6	6,761.668	6,894.9863	6,758.1265	9,044.4443	9,514.6201	1.729238	1.698533	1.729751	1.308048	1.245333	19	10	0.9	1.409522	33.571415	22.740042	22.238117	15.900086	13.472294	8.893325	33.321415	21.845705	20.888437	15.164384	12.613812	8.288465	0.724379	0.445831	0.302731	0.182703	0.118998	0.07535	5.15585	474.31113	39.114773	18.528107	16.73119	15.754841	0.583566	0.320243	0.170847	0.09697	122.72222	0	0	0	4	0	0	0	0	0	46	49	24	24	4	4	1	1	44	-20	0.521739	-1.666667	0.166667	765.3457	1.780932	763.56476	52.931725	162.72861	102.3132	9.751966	63.474167	14.433915	0	0	0	359.7121	28.171394	17.938335	6.779002	87.850845	-0.87756	94.379974	68.596291	113.59451	283.04831	23.654478	0.230159	15.87979	0	26.100143	309	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cc(ccc2)C#N)C1	BACE_310	1	null	8.522879	730.86298	3.2986	6	4	16	53	0	7	5	148.37	131.75101	194.6189	87.361	1	0	1	0	0	1	1	1	1	1	0	1	0	0	1	1	0	1	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	3	0	9	0	0	12	6	1	3	6	0	1	0	0	1	2	0	1	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	14.0785	0	23.802	0	0	42.287899	8.7985	3.3013	4.8751	9.9755	0	0.7224	0	0	5.1394	12.7548	0	11.3969	0	0	4.3284	0	19.149	58.896099	10.0504	0	0	0	37.074902	0	0	0	0	4.6928	0	2.6447	0	0	3.524	1.4664	3.3013	1.625	1.6626	0	0.7224	0	0	5.1394	6.3774	0	11.3969	0	0	4.3284	0	19.149	19.632	10.0504	0	0	0	18.537399	0	0	0	0	274	735	321	670	85	36.985916	1.854227	2.009423	0.16443	11,741	8.520319	44.489231	34	3.352329	0.183569	928,571.31	266.17105	321.77399	116.5	49,482	82,089	79.040939	18	51,385	140,584	443.05661	294	7,900	389	91.080231	7.490096	2.482933	1,781	843	15.905661	2.336775	30.564178	18.431089	14.454103	10.805507	7.185329	4.880515	0.576683	0.323352	0.180676	0.103899	0.057026	0.033892	10,380.333	656.01599	6.023052	5,400	0.970057	13	6.222222	4.666667	3.451667	2.334445	1.439274	1.414187	1.01566	0.946597	0.730642	0.22807	0.077778	0.054902	0.039223	0.025938	0.015476	0.013598	0.009492	0.009102	0.006958	0.47358	69,858	132.98892	266.17105	159.57454	29.75	87	182	0	102	0	80	0	100	0	0	0	4	10,360.381	10,371.575	10,358.637	13,420.693	14,203.439	1.475654	1.47408	1.475774	1.144685	1.083011	20	10	1	1.311446	38.122379	25.415092	23.051649	18.895746	14.952069	10.671763	38.122379	25.415092	23.051649	18.895746	14.952069	10.029938	0.71929	0.445879	0.288146	0.18169	0.118667	0.07485	5.601312	594.14703	43.994156	21.050011	17.917553	17.47316	0.580975	0.340696	0.185216	0.10016	131.75	0	0	2	3	0	0	0	0	0	53	57	28	28	5	5	1	1	51	-23	0.528302	-1.642857	0.178571	931.89575	1.780932	930.11481	94.361916	114.06207	158.13094	0	27.688559	11.360349	0	0	35.550434	490.74146	28.423664	60.594009	43.034393	18.28244	0	85.120789	58.079128	304.05246	242.59232	34.923889	7.98017	24.148668	0	24.663788	310	None	{ "generated_text": "The molecule is a pyrrolidinone that is a kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a vascular endothelial growth factor receptor antagonist, a fibroblast growth factor receptor antagonist, a tyrosine kinase inhibitor and an angiogenesis inhibitor. It is an organofluorine compound, a pyrrolidinone, an olefinic compound and a nitrile." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_312	1	null	8.508638	835.95551	4.9476	7	5	19	59	0	6	4	191.62	156.91901	218.34979	99.363998	1	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	6	0	3	0	0	16	6	0	4	8	0	0	0	0	0	4	0	0	0	0	1	0	1	6	1	0	0	0	2	0	0	1	0	25.5655	0	5.745	0	0	53.375301	6.1157	0	4.5125	10.8236	0	0	0	0	0	22.969101	0	0	0	0	2.8981	0	18.3445	108.299	8.8426	0	0	0	34.98	0	0	-3.0401	0	4.2609	0	1.915	0	0	3.336	1.0193	0	1.1281	1.3529	0	0	0	0	0	5.7423	0	0	0	0	2.8981	0	18.3445	18.049801	8.8426	0	0	0	17.49	0	0	-3.0401	0	298	872.02368	340	726.76923	92	38.895462	1.756824	1.933332	0.160343	16,680	9.748685	48.873672	34	3.580127	0.189579	912,000,000	299.82755	372.64777	130.16667	69,096	117,435.23	97.549553	21	70,794	203,370.47	565.42371	375	11,235	473	116.37582	6.989107	5.613041	2,329	1,120	18.983051	2.561908	34.038227	19.642403	15.475858	10.037413	6.187961	3.46164	0.576919	0.316813	0.177883	0.096514	0.050309	0.027257	15,450	665.57605	7.751523	1,296	0.950439	15.5	7.555556	4.25	3.768889	2.888889	1.675102	1.5625	1.348451	0.96875	0.851138	0.25	0.086845	0.046196	0.041416	0.029782	0.016423	0.014741	0.012259	0.00865	0.007809	0.506311	113,556	145.16156	299.82755	184.63596	34.527779	86	311	40	114	0	247	59	174	0	26	0	4	14,074.586	14,252.629	14,073.202	18,773.654	19,789.08	1.708343	1.688761	1.708387	1.287196	1.221762	25	13	0.923077	1.44866	43.690216	28.708836	27.84478	20.90036	15.722608	10.263626	43.440216	27.814497	26.434095	20.099497	15.301013	9.972106	0.736275	0.448621	0.30384	0.193264	0.124398	0.078521	6.008913	653.55005	52.011227	25.176237	21.746529	22.194017	0.590799	0.330945	0.161093	0.085794	156.47223	0	0	0	4	0	0	0	0	0	59	62	24	24	4	4	1	1	44	-20	0.40678	-1.666667	0.166667	1,022.1775	0	1,022.1775	105.46741	154.14862	185.22382	9.751966	10.007607	21.1099	0	0	35.550434	500.91776	26.390463	78.532349	55.88744	33.175568	0	116.71715	44.380589	315.24005	260.58835	51.733955	0	39.531593	0	0	312	None	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(2,2-dimethylpropanoyl)-N-(2,2-difluoroethoxy)benzamide with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in crops such as maize and soya. It has a role as a herbicide, an agrochemical and a cellulose synthesis inhibitor. It is a sulfonamide, a member of monofluorobenzenes, a member of monochlorobenzenes and a tertiary carboxamide." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)C(O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_313	1	null	8.49485	579.77319	2.7058	6	4	11	41	0	4	5	149.42	88.834	159.18069	72.042	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	4	0	7	0	0	8	4	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	2	1	1	0	0	0	0	1	0	0	0	19.8153	0	21.244499	0	0	30.781099	5.2828	0	1.2206	15.7741	0	3.5818	0	0	5.5446	6.0324	0	0	0	13.4914	0	0	33.863499	17.4825	9.7914	0	0	0	0	2.5848	0	0	0	4.9538	0	3.0349	0	0	3.8476	1.3207	0	1.2206	2.629	0	1.7909	0	0	5.5446	6.0324	0	0	0	6.7457	0	0	16.9317	17.4825	9.7914	0	0	0	0	2.5848	0	0	0	222	481.44446	259	484.66666	62	29.413414	1.892308	2.049099	0.184386	6,019	7.340244	36.438232	32	3.024265	0.205962	16,041.948	184.2955	232.21198	88	26,003	37,811.332	46.985126	15	27,464	57,547.332	293.60974	205	3,633	192	45.029835	5.538719	2.496769	1,199	554	13.512196	1.791791	24.468901	14.66729	12.996194	7.604478	5.893412	4.028525	0.596802	0.32594	0.196912	0.096259	0.057218	0.031972	5,163.2808	417.48904	5.963744	4,200	0.977819	11.5	4.444445	3.027778	2.623333	1.416667	1.378776	0.881059	0.760141	0.645941	0.50342	0.255556	0.069444	0.048835	0.04099	0.021144	0.021543	0.013555	0.011877	0.009787	0.007745	0.492731	31,533	99.633591	184.2955	125.80903	21.444445	45	106	31	0	0	42	40	0	0	0	0	0	5,217.2617	5,263.0464	5,217.8652	6,232.2832	6,462.7578	1.40145	1.390802	1.401285	1.174952	1.132959	17	9	0.888889	1.220676	29.553648	19.954676	19.817648	14.754815	11.659716	9.721348	29.200096	19.500553	19.234344	14.073628	10.840343	8.597033	0.712197	0.433346	0.291429	0.178147	0.109498	0.07105	4.911841	418.9805	32.880268	15.189021	15.367968	12.180953	0.596138	0.325112	0.168231	0.098736	88.833336	0	1	1	3	0	0	0	0	0	41	45	24	26	5	3	0.6	1.666667	49	-23	0.585366	-1.916667	0.125	735.0177	1.780932	733.23676	84.972061	64.03817	131.26173	38.974442	9.895092	0	0	0	7.407086	398.46909	44.809891	17.938335	25.662537	0	15.935058	56.657166	47.1716	310.16922	127.69782	32.548347	7.407086	24.356825	0	24.663788	313	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ethyl nile blue, obtained by protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethyl nile blue." }
S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C	BACE_314	1	null	8.49485	649.82001	2.1199	5	4	9	46	1	4	4	150.03	109.585	178.8549	80.558998	1	0	1	0	1	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	4	0	5	0	2	12	4	0	2	6	0	0	0	0	1	2	0	0	0	0	1	0	1	4	1	0	0	0	0	0	0	1	0	17.055099	0	12.6469	0	8.704701	46.242901	5.8162	0	2.0457	14.0421	0	0	0	0	5.168	11.6666	0	0	0	0	2.9971	0	18.0119	69.712601	9.9108	0	0	0	0	0	0	-2.8874	0	4.2638	0	2.5294	0	4.3523	3.8536	1.454	0	1.0228	2.3404	0	0	0	0	5.168	5.8333	0	0	0	0	2.9971	0	18.0119	17.428101	9.9108	0	0	0	0	0	0	-2.8874	0	234	585.02368	268	498.76923	74	31.61064	1.833887	1.988117	0.177862	8,139	7.863768	39.931831	28	3.371525	0.197809	154,828.36	217.35303	269.01208	98.666664	34,148	52,723.309	63.194706	15	35,212	83,279.617	353.86957	258	4,410	271	66.877823	6.651571	5.425515	1,482	704	15.304348	2.347826	27.147964	16.166763	12.692974	8.488625	5.358945	3.287404	0.590173	0.329934	0.186661	0.102273	0.054131	0.03016	6,287.2598	345.0228	5.265122	3,096	0.989802	10.5	5.555556	2.875	2.546667	2.284722	1.386123	0.921875	0.955664	0.756574	0.481488	0.214286	0.081699	0.038851	0.033956	0.027527	0.015751	0.01002	0.011946	0.0097	0.006687	0.443736	45,985	112.71258	217.35303	146.09805	25.277779	39	141	23	0	0	107	32	0	0	0	0	0	6,701.4956	6,831.4336	6,702.6245	8,802.4111	9,168.5527	1.744854	1.715132	1.744554	1.330806	1.274833	20	10	1	1.443405	33.519009	22.81208	21.833431	16.708118	12.378764	8.832828	33.269009	21.917742	20.422747	15.907255	11.95717	8.541307	0.723239	0.447301	0.300335	0.191654	0.120779	0.078361	5.097683	478.94778	39.28849	19.202169	15.520179	16.400526	0.584964	0.329051	0.161353	0.090933	109.13889	0	0	0	3	0	0	0	1	0	46	49	30	31	4	3	0.75	1.333333	59	-28	0.652174	-1.866667	0.1	825.36273	1.780932	823.58179	86.894493	137.58321	147.98311	0	12.653861	4.684363	0	0	0	435.56369	28.423664	35.876671	13.558003	33.175568	0	98.128723	50.962078	199.80721	283.27527	33.920502	0	23.571255	0	24.663788	314	None	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-methyl-7-(4-methylisoquinolinium-2-yl)-1-oxo-1,3-dihydro-2H-1,4-benzodiazepin-2-one with the amino group of (2S,3S)-2-amino-3-hydroxy-4-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carboxylic acid group to its active metabolite, SN-38, which is 1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a sulfonamide, a member of 1,3-dihydro-2H-1,4-benzodiazepinones and a sulfonamide antibiotic. It is a conjugate acid of a SN-38 carboxylate." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)C#C)CC12CCC2)CC(C)(C)C	BACE_315	1	null	8.468521	520.68292	3.5589	5	4	11	38	0	3	4	97.290001	82.500999	142.42931	64.280998	1	0	1	1	0	1	1	1	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	4	0	8	1	0	6	3	1	1	5	0	2	0	0	1	1	0	0	0	1	0	0	1	1	2	0	0	0	0	0	0	0	0	19.5956	0	22.9895	8	0	23.886999	4.9926	4.1788	1.4138	13.4998	0	3.6018	0	0	5.5395	6.0489	0	0	0	7.3957	0	0	18.235399	17.2146	17.9942	0	0	0	0	0	0	0	0	4.8989	0	2.8737	8	0	3.9812	1.6642	4.1788	1.4138	2.7	0	1.8009	0	0	5.5395	6.0489	0	0	0	7.3957	0	0	18.235399	17.2146	8.9971	0	0	0	0	0	0	0	0	200	453	231	444	57	26.523043	1.853659	2.009679	0.194173	4,903	6.974395	34.231045	27	2.974148	0.210894	8,594.2979	164.09061	210.28282	81.5	20,671	31,093	42.576176	13	21,225	47,570	258.05264	181	2,928	176	40.385094	5.409351	2.111435	1,025	485	12.763158	1.655125	23.126879	13.627252	12.11924	7.006592	5.682087	3.698031	0.608602	0.332372	0.205411	0.101545	0.059811	0.034241	4,242.1665	279.9852	5.587616	840	0.997116	11	3.555556	3.25	2.493333	1.298611	1.257959	0.828125	0.640464	0.535625	0.39649	0.268293	0.062378	0.057018	0.04226	0.021644	0.021689	0.013576	0.011236	0.009565	0.00708	0.507658	24,432	89.93985	164.09061	113.0005	20.25	16	66	0	0	0	42	0	0	0	0	0	0	4,306.9346	4,310.1587	4,307.5273	5,225.4053	5,458.7295	1.581823	1.580598	1.581604	1.307715	1.252706	16	8	1	1.395002	27.338287	18.093399	17.376549	12.32651	10.842434	7.824164	27.338287	18.093399	17.376549	12.32651	10.379045	7.824164	0.719429	0.441302	0.294518	0.178645	0.114055	0.072446	4.645513	368.73505	30.947056	14.759003	13.961219	12.019675	0.584179	0.316804	0.17144	0.097016	82.5	0	1	0	3	0	0	0	0	0	38	41	19	21	4	2	0.5	2	40	-19	0.5	-2	0.105263	715.31091	15.818947	699.49194	93.216339	47.399673	99.014641	20.673861	9.406118	0	0	14.038015	7.407086	424.15515	38.175629	24.717337	9.441768	0	14.038015	48.077168	45.445873	301.86465	150.00328	35.307796	7.407086	16.168497	0	24.663788	315	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base." }
Fc1ccccc1CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_316	1	null	8.443698	484.62601	2.9008	4	3	9	35	0	3	4	88.059998	79.000999	132.37019	59.374001	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	4	0	7	0	0	6	3	0	1	5	0	2	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	19.5277	0	20.7024	0	0	22.219101	4.6644	0	1.3888	11.6158	0	3.551	0	0	5.4349	5.8092	0	0	0	7.3155	0	0	17.8018	16.414101	9.6616	0	0	0	18.618	0	0	0	0	4.8819	0	2.9575	0	0	3.7032	1.5548	0	1.3888	2.3232	0	1.7755	0	0	5.4349	5.8092	0	0	0	7.3155	0	0	17.8018	16.414101	9.6616	0	0	0	18.618	0	0	0	0	188	437	218	423	53	24.443602	1.842105	2.01051	0.202263	3,886	6.531093	31.966364	27	2.874637	0.215172	6,837.4897	147.2971	188.45137	76	16,536	25,202	36.512653	13	17,070	39,098	222.05714	155	2,347	143	44.109825	6.255877	2.173279	893	420	12	1.542857	21.312138	12.733066	11.56593	6.621836	5.42247	3.55863	0.608918	0.335081	0.206534	0.101874	0.06025	0.03455	3,318.3857	237.03595	5.414919	840	1.005242	10.5	3.777778	3	2.533333	1.236111	1.257959	0.703125	0.603427	0.49	0.40904	0.276316	0.069959	0.056604	0.046914	0.022073	0.023735	0.013267	0.013118	0.010426	0.008522	0.532411	18,334	82.77977	147.2971	103.30438	19	16	45	0	23	0	22	0	24	0	0	0	0	3,428.2739	3,431.3484	3,427.5144	4,121.356	4,310.8345	1.572063	1.570691	1.572254	1.309085	1.25314	15	8	0.875	1.390157	25.216969	16.534225	16.591463	11.403845	10.037215	7.449496	25.216969	16.534225	16.591463	11.403845	9.573828	7.449496	0.720485	0.435111	0.296276	0.175444	0.111324	0.072325	4.405565	333.09433	27.962095	12.657976	12.354965	10.112673	0.595816	0.314811	0.169864	0.100392	79	0	1	0	3	0	0	0	0	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	56.657166	36.865875	299.93298	95.216072	34.435734	15.387257	8.188327	0	24.663788	316	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of GGTI-2133 free base. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GGTI-2133 free base." }
Fc1cc(ccc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_317	1	null	8.443698	514.65192	2.8844	5	3	10	37	0	3	4	97.290001	84.167999	138.8334	61.846001	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	5	0	7	0	0	5	3	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	2	0	0	0	1	0	0	0	0	23.105101	0	20.910299	0	0	19.0518	4.7813	0	1.4246	13.0887	0	3.5572	0	0	5.4704	5.8974	0	0	0	7.347	0	0	17.9884	16.594999	17.2141	0	0	0	18.322201	0	0	0	0	4.621	0	2.9872	0	0	3.8104	1.5938	0	1.4246	2.1815	0	1.7786	0	0	5.4704	5.8974	0	0	0	7.347	0	0	17.9884	16.594999	8.6071	0	0	0	18.322201	0	0	0	0	198	481	230	459	57	25.542213	1.819672	1.994374	0.197866	4,614	6.927928	33.572105	28	3.035875	0.216857	24,244.406	158.4214	203.48891	81	19,504	30,344	40.63258	14	20,056	47,872	249.40541	176	2,716	192	47.544415	6.244649	2.163504	1,047	493	13.324325	1.792549	22.643036	13.256122	11.943419	6.895992	5.6124	3.665666	0.611974	0.331403	0.202431	0.099942	0.059078	0.033941	3,909.4619	264.7352	5.762541	840	0.994209	11.5	4	3.3125	2.684444	1.298611	1.297143	0.883681	0.677501	0.54125	0.384042	0.2875	0.070175	0.058114	0.046284	0.022783	0.024021	0.01578	0.012783	0.010409	0.00753	0.547849	23,166	87.807251	158.4214	110.01084	20.5	16	74	0	26	0	52	0	30	0	0	0	0	4,029.4285	4,032.9417	4,028.7153	4,911.5918	5,143.6787	1.5656	1.564275	1.565743	1.293444	1.237467	17	9	0.888889	1.373011	26.794317	17.466078	17.394333	12.12525	10.724232	7.789889	26.794317	17.466078	17.394333	12.12525	10.260843	7.789889	0.724171	0.436652	0.294819	0.175728	0.112757	0.072129	4.549764	357.35477	29.912561	13.533635	12.770068	10.941235	0.595142	0.319817	0.17177	0.097742	84.166664	0	1	0	3	0	0	0	0	0	37	40	19	21	4	2	0.5	2	40	-19	0.513514	-2	0.105263	692.4939	1.780932	690.71295	96.684784	38.819675	89.010406	30.425825	7.938765	10.745362	0	0	25.182302	393.68677	37.923359	24.717337	27.216984	0	0	39.497169	45.445873	312.62665	117.32624	33.820747	21.06743	8.188327	0	24.663788	317	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." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C	BACE_318	1	null	8.443698	814.00122	4.357	7	5	20	58	0	6	4	191.62	143.08501	223.0209	101.381	1	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	6	0	4	0	0	18	6	0	4	6	0	0	0	0	0	4	0	0	0	0	1	0	1	6	1	0	0	0	0	0	0	1	0	26.1796	0	8.735	0	0	66.261902	7.293	0	5.1292	12.7597	0	0	0	0	0	23.666201	0	0	0	0	3.017	0	18.7178	109.4569	9.9637	0	0	0	0	0	0	-2.952	0	4.3633	0	2.1837	0	0	3.6812	1.2155	0	1.2823	2.1266	0	0	0	0	0	5.9165	0	0	0	0	3.017	0	18.7178	18.2428	9.9637	0	0	0	0	0	0	-2.952	0	290	764.02368	330	654.76923	89	38.777676	1.789203	1.951466	0.160587	16,178	9.787054	48.375374	32	3.579892	0.193895	57,820,624	290.30515	365.53787	125.16666	67,212	107,321.7	97.586205	19	69,073	175,535.77	557.86206	372	10,780	460	94.039474	7.022684	5.540455	2,300	1,104	19.034483	2.588585	34.144104	19.881176	15.56043	10.180748	6.268072	3.506576	0.588691	0.325921	0.185243	0.100799	0.053573	0.02898	15,040.667	658.83661	7.884946	1,296	0.977763	13.5	7.333334	3.625	3.306667	2.833333	1.653061	1.362847	1.328042	0.91125	0.760535	0.221311	0.087302	0.04073	0.038008	0.029825	0.016698	0.013361	0.012648	0.008437	0.007313	0.46832	110,815	141.22214	290.30515	181.2695	32.527779	86	311	40	0	0	247	59	0	0	0	0	0	13,753.311	13,925.71	13,755.802	18,046.311	18,936.094	1.661572	1.642564	1.661271	1.270451	1.210157	25	13	0.923077	1.419537	42.656837	28.421141	26.918894	20.590544	15.068024	9.918086	42.406837	27.526804	25.508209	19.78968	14.646429	9.626566	0.731152	0.451259	0.303669	0.195937	0.125183	0.079558	6.027671	631.57861	51.137714	25.706995	22.117895	22.665466	0.584893	0.330222	0.15898	0.085677	142.63889	0	0	0	4	0	0	0	0	0	58	61	24	24	4	4	1	1	44	-20	0.413793	-1.666667	0.166667	1,040.2515	0	1,040.2515	112.01965	171.30861	195.22806	0	12.653861	4.684363	0	0	0	544.35693	26.642733	78.532349	20.337006	33.175568	0	159.61714	47.026844	289.50006	305.51459	40.373608	0	39.531593	0	0	318	3-N-[6-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxo-1-phenylmethoxyhexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(1,3-benzothiazol-2-ylcarbonyl)-N-[(1,3-benzothiazol-2-yl)carbonyl]-N-methyl-N-[(1,3-benzothiazol-2-yl)carbonyl]methanamine with the amino group of methylamine. An antibacterial/antimicrobial agent, it is used in the control of a wide range of sucking insects on fruit and potato crops. It has a role as an antibacterial agent, an antifungal agent and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of benzothiazoles, a tertiary alcohol, a sulfone and a carbamate ester." }
Fc1ccc(cc1C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_319	1	null	8.431798	538.67328	3.7644	5	4	11	39	0	3	4	97.290001	90.167999	142.64571	64.190002	1	0	1	1	0	1	1	1	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	4	0	8	1	0	5	3	1	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	2	0	0	0	1	0	0	0	0	19.463699	0	22.412901	7	0	18.5424	4.6576	3.7158	1.3202	12.7565	0	3.527	0	0	5.4636	5.9307	0	0	0	7.3569	0	0	18.141899	17.1387	17.892599	0	0	0	17.311199	0	0	0	0	4.8659	0	2.8016	7	0	3.7085	1.5525	3.7158	1.3202	2.1261	0	1.7635	0	0	5.4636	5.9307	0	0	0	7.3569	0	0	18.141899	17.1387	8.9463	0	0	0	17.311199	0	0	0	0	206	509	239	479	60	26.928509	1.828125	1.994662	0.192705	5,260	7.098516	34.946854	28	2.97737	0.209164	26,931.43	170.52711	217.55565	85	22,117	35,038	44.198555	14	22,666	56,184	269.74359	189	3,149	172	51.026009	5.941826	2.208799	1,056	501	12.846154	1.676529	23.427494	13.732901	12.23306	7.099217	5.704013	3.743921	0.600705	0.326974	0.200542	0.0986	0.058204	0.033428	4,534.5381	291.88535	5.680287	840	0.980922	11.5	4.222222	3.4375	2.684444	1.354167	1.337959	0.914931	0.714538	0.566875	0.43771	0.27381	0.071563	0.057292	0.044007	0.022199	0.022677	0.014523	0.011909	0.009608	0.007547	0.527588	26,652	92.876419	170.52711	116.33063	21.5	16	66	0	29	0	42	0	40	0	0	0	0	4,601.7739	4,605.8862	4,601.0806	5,622.5459	5,892.4043	1.592842	1.591455	1.592948	1.311939	1.254248	16	8	1	1.399985	28.208532	18.504082	17.894333	12.853204	11.150978	8.136885	28.208532	18.504082	17.894333	12.853204	10.68759	8.136885	0.723296	0.440573	0.29335	0.178517	0.113698	0.072651	4.687167	383.10648	31.867605	14.903718	13.640957	12.178098	0.588126	0.322767	0.172291	0.0964	90.166664	0	1	0	3	0	0	0	0	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	39.497169	45.445873	301.86465	139.24112	40.987972	7.407086	16.168497	0	24.663788	319	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." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_320	1	null	8.431798	549.74719	2.8936	5	3	10	39	0	3	5	129.19	81.500999	152.9852	69.57	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	4	0	7	0	0	8	3	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	1	0	0	0	0	1	0	0	0	19.761	0	21.444099	0	0	30.831499	5.1285	0	1.526	15.8933	0	3.6212	0	0	5.5572	6.0583	0	0	0	13.4466	0	0	18.204201	16.788401	9.7586	0	0	0	0	2.5933	0	0	0	4.9403	0	3.0634	0	0	3.8539	1.7095	0	1.526	2.6489	0	1.8106	0	0	5.5572	6.0583	0	0	0	6.7233	0	0	18.204201	16.788401	9.7586	0	0	0	0	2.5933	0	0	0	212	447.44446	247	458.66666	58	28.314802	1.918033	2.06684	0.187929	5,337	7.202429	35.111889	31	3.060097	0.213914	4,796.291	171.31099	218.14507	83	23,209	33,084	44.043392	14	24,646	49,595.332	273.69232	194	3,108	181	36.899315	5.356643	2.049286	1,145	526	13.48718	1.859303	23.444336	14.043065	12.512156	7.286039	5.851169	3.935843	0.601137	0.326583	0.198606	0.097147	0.057932	0.032261	4,530.5381	384.22449	6.135753	4,200	0.979749	11	3.777778	3.027778	2.543333	1.25	1.256327	0.849809	0.702192	0.554691	0.402822	0.255814	0.061931	0.052203	0.041022	0.019841	0.021661	0.014404	0.012107	0.009564	0.007324	0.488545	27,794	94.105835	171.31099	119.76758	19.944445	45	75	31	0	0	22	30	0	0	0	0	0	4,610.9644	4,653.8921	4,611.4512	5,440.8569	5,626.1104	1.374837	1.363889	1.374687	1.164783	1.125857	17	9	0.888889	1.194108	27.976299	19.043993	18.990194	13.716363	11.515508	9.510616	27.622746	18.589869	18.406891	13.035177	10.696136	8.386302	0.708276	0.432323	0.292173	0.173802	0.110269	0.071678	4.807768	390.71405	30.941406	14.314396	14.987691	11.356604	0.592949	0.316877	0.175905	0.103151	81.5	0	1	1	3	0	0	0	0	0	39	43	24	26	5	3	0.6	1.666667	49	-23	0.615385	-1.916667	0.125	698.2525	1.780932	696.47156	83.99115	47.399673	123.0734	38.974442	9.895092	0	0	0	7.407086	387.51166	28.171394	24.717337	18.883535	0	15.935058	56.657166	36.865875	320.18991	116.74039	31.852472	15.387257	8.188327	0	24.663788	320	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ethyl nile blue, obtained by protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethyl nile blue." }
Fc1ccc(cc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_321	1	null	8.39794	498.6525	3.387	4	3	9	36	0	3	4	88.059998	80.667999	137.41141	61.209	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	5	0	7	0	0	5	3	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	23.748301	0	21.2556	0	0	19.519699	5.0185	0	1.4865	14.4197	0	3.5964	0	0	5.5178	5.9855	0	0	0	7.3659	0	0	18.059999	16.6469	9.7196	0	0	0	17.7605	0	0	0	0	4.7497	0	3.0365	0	0	3.9039	1.6728	0	1.4865	2.4033	0	1.7982	0	0	5.5178	5.9855	0	0	0	7.3659	0	0	18.059999	16.6469	9.7196	0	0	0	17.7605	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	27,329	38.67284	14	18,547	42,220	235.88889	166	2,516	166	43.73539	5.729219	2.103138	969	456	12.666667	1.666667	22.234789	13.143749	12.058058	6.902142	5.609307	3.688633	0.617633	0.337019	0.207898	0.103017	0.060971	0.034798	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	29	0	22	0	30	0	0	0	0	3,733.4346	3,736.6484	3,732.6597	4,457.2925	4,655.2808	1.564307	1.562997	1.564468	1.311127	1.256811	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	0	0	0	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	321	None	{ "generated_text": "The molecule is an ammonium ion that is the conjugate acid of emedastine 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 an emedastine." }
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_322	1	null	8.39794	610.71118	3.7099	5	3	16	44	0	2	3	112.55	112.503	164.3894	74.695999	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	4	0	7	0	0	10	2	0	3	8	0	0	0	0	1	1	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	16.9319	0	18.244801	0	0	33.193901	1.7485	0	3.3694	12.5405	0	0	0	0	4.8773	5.7546	0	0	0	0	4.1539	0	17.689899	52.9244	8.0236	0	0	0	35.337299	0	0	0	0	4.233	0	2.6064	0	0	3.3194	0.8743	0	1.1231	1.5676	0	0	0	0	4.8773	5.7546	0	0	0	0	4.1539	0	17.689899	17.6415	8.0236	0	0	0	17.668699	0	0	0	0	216	633	246	564	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	51,627	59.227272	14	30,480	86,956	338.31818	227	4,898	268	75.035194	6.589694	2.446687	1,323	646	14.681818	2.07438	25.738649	14.878761	10.856579	7.204197	5.0249	2.99045	0.584969	0.323451	0.175106	0.094792	0.053456	0.030207	6,730.8335	259.87958	5.918348	216	0.970354	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	90	0	104	0	0	0	4	6,296.2559	6,303.8218	6,294.2832	7,966.3921	8,426.4883	1.979838	1.97759	1.980233	1.581792	1.499346	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	112.5	0	0	0	3	0	0	0	0	0	44	46	18	18	3	3	1	1	33	-15	0.409091	-1.666667	0.166667	801.50085	1.780932	799.71991	92.800079	102.43847	117.73927	9.751966	12.365154	16.425537	0	0	35.550434	414.42993	28.171394	53.815006	43.034393	0	0	37.771442	85.78997	263.66913	200.34628	35.014828	5.653355	23.571255	0	24.663788	322	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(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C1CCCC1)c1ccccc1)C	BACE_323	1	null	8.39794	680.79932	6.4245	3	3	14	48	0	3	5	111.7	123.502	179.761	84.278999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	1	0	1	0	7	0	0	17	3	0	1	7	0	1	0	0	1	1	0	0	0	0	1	0	1	3	0	0	0	0	3	0	0	1	0	3.467	0	19.622499	0	0	60.487598	4.184	0	1.2156	14.0784	0	-3.8599	0	0	4.7178	6.1026	0	0	0	0	3.1038	0	17.9753	53.776001	0	0	0	0	48.124001	0	0	-2.9744	0	3.467	0	2.8032	0	0	3.5581	1.3947	0	1.2156	2.0112	0	-3.8599	0	0	4.7178	6.1026	0	0	0	0	3.1038	0	17.9753	17.925301	0	0	0	0	16.0413	0	0	-2.9744	0	252	683.02368	291	568.76923	74	33.977764	1.882353	2.029664	0.171555	9,172	8.131206	41.289444	33	3.225951	0.194679	42,778.762	230.73198	284.4534	104.66666	39,093	65,691.617	63.368057	16	40,981	114,490.46	382.16666	263	5,720	274	81.822578	7.006758	5.697711	1,538	720	15	2.166667	27.034275	16.769234	13.091473	9.104736	6.122034	4.095538	0.563214	0.322485	0.176912	0.100052	0.054177	0.032504	8,095.6665	562.84485	6.527208	6,480	0.967456	11.5	5.333334	3.590278	2.765556	2.180278	1.782721	0.84375	0.816358	0.686883	0.4422	0.221154	0.072072	0.048517	0.035007	0.02565	0.020729	0.009811	0.010078	0.008586	0.005527	0.451605	52,809	119.05557	230.73198	152.01508	26.777779	18	67	17	93	0	41	17	165	0	48	0	6	7,520.5283	7,659.8506	7,516.6895	9,669.8652	10,116.332	1.522437	1.496766	1.522883	1.193768	1.142405	19	10	0.9	1.254372	34.562981	23.774517	23.388033	17.208492	13.98612	9.951121	34.312981	22.88018	22.038353	16.47279	13.127639	8.859095	0.714854	0.440003	0.297816	0.18102	0.116174	0.073216	5.32906	516.97803	39.529274	18.383482	17.606554	15.139285	0.588616	0.325599	0.172223	0.097468	123.05556	0	0	1	4	0	0	0	0	0	48	52	29	29	5	5	1	1	53	-24	0.604167	-1.655173	0.172414	795.96698	1.780932	794.18604	51.894138	162.72861	102.3132	0	66.120422	9.368727	0	0	0	403.54184	18.41943	17.938335	6.779002	87.850845	-0.87756	103.27869	68.143509	179.33917	249.23097	23.654478	0.230159	15.87979	0	26.100143	323	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide." }
S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_324	1	null	8.39794	621.70428	2.6883	5	3	14	42	1	5	3	133.07001	117.751	150.5667	66.153999	1	0	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	4	0	7	0	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	1	2	3	0	0	0	4	0	0	1	0	18.6178	0	12.5703	0	0	23.0389	2.283	0	0	9.8861	0	-2.3179	0	9.3956	4.9439	0	0	0	0	0	0	0	17.8139	35.883801	23.9375	0	0	0	70.744499	0	0	-2.5568	0	4.6545	0	1.7958	0	0	3.8398	0.5708	0	0	1.6477	0	-1.1589	0	9.3956	4.9439	0	0	0	0	0	0	0	17.8139	17.9419	7.9792	0	0	0	17.6861	0	0	-2.5568	0	218	669.02368	249	488.46155	66	26.928509	1.708475	1.898673	0.192705	6,808	7.907085	37.503746	28	3.382707	0.220875	2,083,897.9	186.69359	241.89781	95.666664	27,743	48,432	57.750568	16	27,674	82,596.461	324.19049	230	3,956	268	93.834831	6.730027	6.08376	1,377	672	16	2.476191	24.585371	14.357345	12.57938	7.939333	5.659461	3.618325	0.585366	0.326303	0.193529	0.105858	0.061516	0.035474	5,897.8335	238.31241	6.624845	216	0.97891	13.5	5.555556	3.9375	3.16	2	1.488163	1.154514	0.867473	0.6625	0.487399	0.306818	0.08547	0.059659	0.050159	0.030303	0.021568	0.016493	0.013554	0.011229	0.008704	0.595253	39,570	99.729576	186.69359	133.97833	26.277779	9	88	11	62	0	120	36	182	0	37	0	27	5,631.9063	5,745.1084	5,627.3477	7,947.814	8,405.8037	1.943004	1.901239	1.944171	1.412824	1.345323	21	11	0.909091	1.610742	31.544317	20.350721	21.228498	14.721297	11.704998	8.81773	31.294317	19.497169	19.942266	13.906523	10.674969	7.892187	0.745103	0.443117	0.306804	0.18542	0.116032	0.077374	4.803207	410.78809	36.729939	15.706197	14.497292	13.73542	0.600057	0.319881	0.152157	0.088994	117.30556	0	0	0	3	0	0	0	0	0	42	44	18	18	3	3	1	1	33	-15	0.428571	-1.666667	0.166667	761.57983	1.780932	759.79889	83.373024	71.510376	106.72774	9.751966	61.994183	15.429726	0	0	17.775217	395.01758	48.179867	12.853045	51.570648	54.055416	0	56.657166	27.648426	167.33708	271.22513	36.498634	0.980913	8.188327	0	26.385181	324	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of (S)-sulfisoxazole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-sulfisoxazole. It is an enantiomer of a (R)-sulfisoxazole(1+)." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_325	1	null	8.387217	579.77319	2.6301	6	3	12	41	0	3	5	138.42	86.500999	159.4386	72.042	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	4	0	8	0	0	8	3	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	1	0	0	0	19.6558	0	23.120899	0	0	30.931499	5.0455	0	1.4413	15.908	0	3.6107	0	0	5.5727	6.1234	0	0	0	13.5145	0	0	18.4314	17.4086	18.106199	0	0	0	0	2.6007	0	0	0	4.9139	0	2.8901	0	0	3.8664	1.6818	0	1.4413	2.6513	0	1.8053	0	0	5.5727	6.1234	0	0	0	6.7573	0	0	18.4314	17.4086	9.0531	0	0	0	0	2.6007	0	0	0	220	487.44446	256	480.66666	61	29.701097	1.921875	2.063528	0.183491	6,057	7.386585	36.482201	31	3.039611	0.207251	5,329.4448	183.49689	232.45326	88	26,162	38,001	47.840572	14	27,636	57,782.668	295.46341	206	3,668	192	41.139732	5.563951	2.103077	1,201	555	13.536586	1.814396	24.55969	14.593542	12.812159	7.519196	5.969628	3.987907	0.599017	0.324301	0.19711	0.0964	0.0574	0.031903	5,201.2808	420.56161	5.967331	4,200	0.972903	11	4	3.152778	2.543333	1.305556	1.297143	0.849809	0.714538	0.580316	0.423432	0.244444	0.063492	0.051685	0.039128	0.019781	0.02059	0.013074	0.011165	0.008928	0.006616	0.472287	31,910	99.127815	183.49689	127.20271	21.444445	45	106	31	0	0	42	40	0	0	0	0	0	5,235.7617	5,281.6636	5,236.4219	6,344.6255	6,593.9297	1.396599	1.385987	1.396423	1.158821	1.115749	17	9	0.888889	1.213804	29.390512	20.081997	19.490194	14.428802	12.037484	9.683618	29.036959	19.627872	18.906891	13.747616	11.218113	8.559303	0.708219	0.436175	0.290875	0.176251	0.112181	0.071328	4.946498	416.74887	32.880268	15.671183	15.871802	12.567626	0.586382	0.319768	0.176178	0.099731	86.5	0	1	1	3	0	0	0	0	0	41	45	24	26	5	3	0.6	1.666667	49	-23	0.585366	-1.916667	0.125	739.39679	1.780932	737.61591	93.216339	47.399673	133.07764	38.974442	9.895092	0	0	0	7.407086	409.42654	38.175629	24.717337	18.883535	0	15.935058	56.657166	36.865875	289.99054	171.52759	38.404709	7.407086	16.168497	0	24.663788	325	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ethyl sulfide, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an ethyl sulfide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2OC	BACE_326	1	null	8.376751	691.82703	3.6992	5	4	14	50	0	6	5	124.58	122.085	185.0435	83.674004	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	4	0	8	0	0	11	5	0	3	7	0	1	0	0	1	2	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	18.023399	0	21.415001	0	0	40.131901	7.0969	0	4.8956	14.0192	0	0.7326	0	0	5.1205	12.7533	0	0	0	0	4.3326	0	19.1199	58.778599	8.599	0	0	0	36.972599	0	0	0	0	4.5059	0	2.6769	0	0	3.6484	1.4194	0	1.6319	2.0027	0	0.7326	0	0	5.1205	6.3766	0	0	0	0	4.3326	0	19.1199	19.592899	8.599	0	0	0	18.4863	0	0	0	0	262	689	311	638	86	34.906475	1.846154	2.00999	0.169257	9,457	7.72	42.024632	34	3.067336	0.174336	453,066.47	251.45871	295.80356	110	39,989	65,187	62.902401	18	41,541	109,618	378.28	253	6,264	284	83.55307	7.494974	2.451605	1,438	679	13.58	1.8536	29.255157	17.505184	13.743703	10.557254	7.4799	4.715653	0.585103	0.32417	0.17849	0.102498	0.057098	0.032977	8,176.2954	546.565	5.093101	6,300	0.97251	12	6.666667	4.819445	3.486111	2.438333	1.48898	1.375921	0.98919	0.960015	0.75921	0.222222	0.08658	0.05604	0.039615	0.028027	0.01692	0.013759	0.009421	0.009231	0.00703	0.481815	50,337	127.5451	251.45871	150.63013	28	33	121	0	70	0	88	0	104	0	0	0	4	8,367.292	8,376.8652	8,365.1855	10,484.26	11,067.625	1.542131	1.540405	1.542351	1.236749	1.173611	17	9	0.888889	1.37359	36.00106	23.948765	21.824533	18.223528	15.180408	10.297892	36.00106	23.948765	21.824533	18.223528	15.180408	10.042149	0.720021	0.443496	0.283436	0.176927	0.115881	0.072769	5.275065	564.90479	41.054241	18.960499	14.573118	15.568177	0.583857	0.349259	0.193391	0.103176	122.08334	0	0	1	4	0	0	0	0	0	50	54	27	29	5	3	0.6	1.666667	55	-26	0.54	-1.925926	0.111111	887.40601	1.780932	885.62506	98.952324	105.48208	130.67935	9.751966	10.58502	16.425537	0	0	35.550434	479.97931	28.171394	60.594009	43.034393	0	0	85.120789	49.49913	318.50232	212.03343	33.657936	7.98017	24.148668	0	24.663788	326	None	{ "generated_text": "The molecule is a tertiary ammonium ion that is the conjugate acid of oxidized Cypridina luciferin, obtained by protonation of the tertiary amino group. It is a conjugate acid of an oxidized Cypridina luciferin." }
Fc1ccc(cc1OC)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_327	1	null	8.346788	514.65192	2.8844	5	3	10	37	0	3	4	97.290001	84.167999	138.8334	61.846001	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	5	0	7	0	0	5	3	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	2	0	0	0	1	0	0	0	0	23.1985	0	21.034599	0	0	18.9205	4.8641	0	1.4473	13.2462	0	3.5672	0	0	5.4888	5.9381	0	0	0	7.3562	0	0	18.0438	16.641899	17.465799	0	0	0	17.6134	0	0	0	0	4.6397	0	3.0049	0	0	3.7841	1.6214	0	1.4473	2.2077	0	1.7836	0	0	5.4888	5.9381	0	0	0	7.3562	0	0	18.0438	16.641899	8.7329	0	0	0	17.6134	0	0	0	0	198	481	230	459	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	81	19,386	30,257	40.105186	14	19,932	47,872	247.89189	175	2,697	165	47.185112	5.875469	2.144166	1,000	472	12.756757	1.694668	22.643036	13.256122	11.943419	6.895316	5.606713	3.710345	0.611974	0.331403	0.202431	0.099932	0.059018	0.03404	3,904.7952	264.41919	5.753728	840	0.994209	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	110.01084	20.5	16	71	0	29	0	49	0	33	0	0	0	0	4,010.762	4,014.2749	4,010.0486	4,892.9248	5,125.0117	1.571955	1.570625	1.572088	1.297606	1.2413	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	357.97415	29.912561	13.533635	12.770068	10.941235	0.595142	0.319883	0.171793	0.099833	84.166664	0	1	0	3	0	0	0	0	0	37	40	19	21	4	2	0.5	2	40	-19	0.513514	-2	0.105263	692.4939	1.780932	690.71295	96.684784	38.819675	89.010406	30.425825	7.938765	10.745362	0	0	25.182302	393.68677	37.923359	24.717337	27.216984	0	0	39.497169	45.445873	312.62665	117.32624	33.820747	21.06743	8.188327	0	24.663788	327	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of dexverapamil. It is a conjugate acid of a dexverapamil. It is an enantiomer of a (S)-verapamil(1+)." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1	BACE_328	1	null	8.327902	616.75879	3.0062	5	4	16	44	0	7	4	115.71	107.833	162.57339	71.785004	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	2	0	11	0	0	8	7	0	2	4	0	0	0	0	1	1	0	0	0	0	1	0	2	2	1	0	0	0	2	0	0	0	0	9.6965	0	30.725201	0	0	28.241199	9.9979	0	3.3991	5.9745	0	0	0	0	5.2238	6.5408	0	0	0	0	4.2288	0	36.0881	39.646	10.1664	0	0	0	36.523201	0	0	0	0	4.8482	0	2.7932	0	0	3.5301	1.4283	0	1.6995	1.4936	0	0	0	0	5.2238	6.5408	0	0	0	0	4.2288	0	18.044001	19.823	10.1664	0	0	0	18.2616	0	0	0	0	222	583	257	513	66	30.62981	1.859155	2.005979	0.180687	7,009	7.409091	38.295994	26	3.112224	0.190912	35,053.824	203.16599	252.62273	97.5	29,235	46,666	56.254131	14	29,889	75,380	318.59091	212	4,690	268	78.011917	7.097153	2.402681	1,273	608	13.818182	1.752066	25.838093	16.104422	12.27415	8.909325	5.960845	4.254341	0.587229	0.342647	0.191784	0.10865	0.061452	0.037649	6,283.0669	359.95917	4.898046	900	1.027942	9	4.666667	3.694444	2.269445	1.879445	1.275193	1.067815	0.799225	0.707531	0.495156	0.191489	0.072917	0.055976	0.03289	0.026849	0.016349	0.012416	0.009186	0.008423	0.006348	0.426497	36,122	106.06194	203.16599	133.50819	25.25	14	79	0	46	0	76	0	98	0	0	0	4	6,284.0952	6,291.062	6,282.1221	7,973.3989	8,422.6143	1.66045	1.658642	1.660772	1.31751	1.249404	18	9	1	1.494421	31.639254	21.193111	18.708122	15.194397	11.91573	8.39248	31.639254	21.193111	18.708122	15.194397	11.91573	7.703647	0.719074	0.450917	0.292314	0.185298	0.122843	0.074793	5.024623	450.87793	36.713715	18.432276	16.521894	15.379938	0.571077	0.331124	0.18035	0.096499	107.83334	0	0	2	2	0	0	0	0	0	44	47	22	22	4	4	1	1	40	-18	0.5	-1.636364	0.181818	824.0874	1.780932	822.30646	87.441864	101.91698	112.91755	0	5.29251	11.360349	0	0	35.550434	469.60773	45.06216	42.655674	36.25539	0	0	67.9608	48.578602	311.82651	184.32307	30.424416	0	32.336994	0	24.663788	328	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)CNc1ccccc1)Cc1ccccc1)C	BACE_330	1	null	8.30103	546.68042	3.7305	3	3	9	39	1	3	5	112.05	90.418999	152.6908	70.945	1	0	1	0	0	1	1	0	1	1	1	0	0	0	0	1	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	2	0	5	0	0	13	2	0	1	5	2	0	0	0	0	2	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	1	0	8.4914	0	11.1433	0	0	48.4673	2.1192	0	1.1198	11.4618	4.5983	0	0	0	0	11.874	0	0	0	0	3.1305	4.0163	17.214899	51.778702	0	0	0	0	0	0	0	-2.7443	0	4.2457	0	2.2287	0	0	3.7283	1.0596	0	1.1198	2.2924	2.2992	0	0	0	0	5.937	0	0	0	0	3.1305	4.0163	17.214899	17.2596	0	0	0	0	0	0	0	-2.7443	0	210	500.02368	250	450.92307	69	28.432585	1.925926	2.073091	0.187539	5,014	6.766532	34.742134	30	2.919894	0.199374	3,812.6582	176.55403	215.69051	82.666664	21,823	33,416.922	41.919788	14	23,167	54,070.309	257.1282	179	3,047	197	50.508434	6.703455	5.293707	1,032	474	12.153846	1.798817	22.46928	13.79577	10.723209	8.037182	5.478005	3.74407	0.576135	0.320832	0.172955	0.096834	0.052171	0.028151	4,134.3159	350.6218	5.036688	6,840	0.962496	8.5	4.888889	3.041667	2.936667	1.955	1.234331	0.692744	0.616276	0.490633	0.356604	0.197674	0.078853	0.044082	0.045179	0.030077	0.019286	0.011546	0.010812	0.008043	0.006044	0.445553	24,333	96.936729	176.55403	124.98194	20.277779	36	92	22	0	0	41	17	0	0	0	0	0	3,986.1042	4,087.394	3,986.7114	5,174.1343	5,367.4482	1.596486	1.559419	1.596245	1.238406	1.192479	15	8	0.875	1.274532	27.820339	19.584303	18.73502	15.970209	12.249798	9.711303	27.570339	18.763189	17.38806	14.852505	11.477921	8.677419	0.706932	0.436353	0.280453	0.178946	0.109314	0.067792	4.685537	403.08749	30.941406	13.86	10.618834	10.996099	0.588614	0.347353	0.180792	0.108056	89.972221	0	0	1	3	1	0	0	0	0	39	43	25	30	5	0	0	0	60	-30	0.641026	-2.4	0	639.93359	11.628843	628.30475	54.604389	119.82863	105.22644	22.550739	6.659215	4.684363	0	0	0	326.37982	16.337582	24.717337	6.779002	33.175568	0	68.639977	58.246872	236.72649	159.12909	20.301884	0	15.87979	0	0	330	None	{ "generated_text": "The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(cyclohexylamino)-2-oxoethyl] substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a member of ureas." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)(C)C)C	BACE_331	1	null	8.30103	597.8316	4.0582	3	3	13	42	0	3	4	116.63	93.334999	165.728	74.922997	1	0	1	0	0	1	1	0	1	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	6	0	8	0	0	8	3	0	1	4	2	1	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	1	0	30.987301	0	24.167999	0	0	31.9622	5.9196	0	1.4043	10.0237	4.8961	2.3407	0	0	5.9353	6.4115	0	0	0	0	3.2892	3.9767	18.8689	53.657398	0	0	0	0	0	0	0	-2.693	0	5.1645	0	3.021	0	0	3.9953	1.9732	0	1.4043	2.5059	2.4481	2.3407	0	0	5.9353	6.4115	0	0	0	0	3.2892	3.9767	18.8689	17.885799	0	0	0	0	0	0	0	-2.693	0	222	473.02368	260	420.92307	72	28.432585	1.787234	1.967899	0.187539	6,328	7.349594	37.028831	30	3.078573	0.202051	260,154.81	192.80081	238.86848	88.666664	26,468	37,223	49.84127	16	27,027	52,557.461	301.33334	208	3,920	254	52.435505	6.848183	5.305706	1,210	573	13.642858	2.119048	26.358549	15.894958	13.70374	9.251401	6.18096	4.293518	0.627585	0.353221	0.207632	0.111463	0.060009	0.031804	5,485.0156	328.69751	5.764507	1,140	1.059664	11.5	5.777778	3.604167	3.265556	2.309167	1.39678	0.880244	0.772991	0.651883	0.468328	0.255556	0.087542	0.050058	0.046651	0.032523	0.019673	0.013972	0.01227	0.00973	0.007318	0.527974	33,428	103.22845	192.80081	131.22646	22.277779	37	90	20	0	0	41	17	0	0	0	0	0	5,300.7334	5,411.3652	5,301.4448	6,669.5	6,900.792	1.730795	1.696613	1.730555	1.373846	1.324976	17	9	0.888889	1.443115	30.906126	20.629614	20.642599	16.126692	12.007661	9.901613	30.656126	19.8085	19.295637	15.008986	11.235784	8.867728	0.729908	0.440189	0.292358	0.180831	0.109085	0.068213	4.788112	432.32407	35.355934	15.392702	12.326255	12.957699	0.59538	0.331651	0.163445	0.099341	92.888885	0	0	1	2	1	0	0	0	0	42	45	19	24	4	-1	-0.25	-4	49	-25	0.452381	-2.631579	-0.052632	804.27234	1.780932	802.49139	109.5493	71.677284	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	480.76044	18.118513	17.938335	6.779002	33.175568	0	78.266518	54.434963	389.7074	147.60017	17.478146	0.230159	15.87979	0	24.663788	331	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." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCOCC1)Cc1ccccc1)CC	BACE_332	1	null	8.30103	569.73529	1.1728	4	3	10	40	2	3	5	125.86	90.584999	152.2719	69.280998	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	1	0	2	0	10	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	0	1	1	1	3	1	0	0	0	0	0	0	1	0	9.1868	0	26.341499	0	0	31.422001	5.2936	0	1.3295	9.9129	4.9033	0	0	0	5.4714	6.2334	0	0	0	0	3.4794	3.9863	18.1635	53.861599	8.9531	0	0	0	0	0	0	-2.6788	0	4.5934	0	2.6342	0	0	3.9278	1.7645	0	1.3295	2.4782	2.4517	0	0	0	5.4714	6.2334	0	0	0	0	3.4794	3.9863	18.1635	17.953899	8.9531	0	0	0	0	0	0	-2.6788	0	214	497.02368	255	432.92307	71	29.125732	1.927711	2.071231	0.185294	5,323	6.824359	35.39674	30	2.912014	0.195812	3,970.6238	183.60118	222.59726	85.666664	23,073	34,268.383	43.307499	14	24,412	53,611.309	266.14999	185	3,246	206	54.87846	6.819602	5.334413	1,061	489	12.225	1.825	23.681011	14.993082	11.568578	8.883795	6.371382	4.12052	0.592025	0.340752	0.183628	0.104515	0.057922	0.030077	4,399.1455	364.18491	5.059478	6,840	1.022256	8.5	4.888889	3.291667	2.936667	2.062778	1.370703	0.723994	0.616276	0.510633	0.356604	0.193182	0.077601	0.046362	0.041952	0.029895	0.020157	0.011492	0.010445	0.008105	0.005752	0.439192	25,989	99.966492	183.60118	129.12543	21.277779	37	129	20	0	0	88	31	0	0	0	0	0	4,354.3794	4,459.7612	4,355.0332	5,627.9199	5,836.0493	1.582407	1.546309	1.58217	1.230707	1.185535	15	8	0.875	1.291233	28.527445	20.122307	18.918812	16.043362	13.213068	9.942124	28.277445	19.301193	17.614124	14.938039	12.186035	8.869412	0.706936	0.438663	0.279589	0.175742	0.110782	0.067193	4.728985	418.69052	31.910175	14.52015	10.872781	11.583513	0.583274	0.348188	0.189241	0.109189	90.138885	0	0	1	3	1	0	0	0	0	40	44	25	30	5	0	0	0	60	-30	0.625	-2.4	0	706.33209	1.780932	704.55115	84.012962	76.928642	123.0796	10.921895	9.30547	4.684363	4.298225	0	0	393.10092	28.122749	17.938335	6.779002	33.175568	0	63.511436	30.781153	245.85364	221.9183	17.478146	0.230159	15.87979	0	24.663788	332	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C(C)C)c1ccccc1)C	BACE_333	1	null	8.30103	654.76208	5.8837	3	3	14	46	0	3	4	111.7	121.502	172.36121	81.383003	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	1	0	3	0	3	0	0	17	3	0	1	7	0	1	0	0	1	1	0	0	0	0	1	0	1	3	0	0	0	0	3	0	0	1	0	12.8683	0	7.0633	0	0	59.5714	3.8758	0	1.1449	13.5792	0	-3.8689	0	0	4.6831	6.0056	0	0	0	0	3.0122	0	17.8235	52.939602	0	0	0	0	47.875401	0	0	-2.9932	0	4.2894	0	2.3544	0	0	3.5042	1.2919	0	1.1449	1.9399	0	-3.8689	0	0	4.6831	6.0056	0	0	0	0	3.0122	0	17.8235	17.6465	0	0	0	0	15.9585	0	0	-2.9932	0	238	669.02368	273	550.76923	72	31.205173	1.803922	1.97067	0.179014	8,307	8.026087	40.020912	30	3.254981	0.201181	377,151.38	215.42511	270.01465	100.66666	34,755	59,931.461	60.094517	16	35,733	105,102.3	361.17392	249	5,160	254	80.298729	6.814475	5.699887	1,438	686	14.913043	2.185255	26.205849	15.607437	12.264792	7.944827	5.53787	3.232024	0.569692	0.318519	0.175211	0.094581	0.052244	0.028857	7,401.6665	406.17755	6.602718	1,296	0.955557	12	5.333334	3.8125	2.835556	2.284722	1.787755	0.71875	0.790123	0.6975	0.450566	0.244898	0.07619	0.052951	0.037807	0.028206	0.022347	0.009215	0.011451	0.009688	0.006258	0.492754	47,510	112.1424	215.42511	145.0443	26.277779	18	67	17	93	0	41	17	165	0	48	0	6	6,772.918	6,905.9097	6,769.2192	8,794.6201	9,212.4111	1.727309	1.696743	1.727856	1.341202	1.28161	19	10	0.9	1.416544	33.734554	22.61272	22.587513	16.084805	13.294106	8.97549	33.484554	21.718384	21.237833	15.349102	12.435625	8.375044	0.727925	0.443232	0.303398	0.182727	0.117317	0.074777	5.123354	476.9183	39.114773	18.004915	16.271713	15.309959	0.591641	0.323323	0.166374	0.096194	121.05556	0	0	0	4	0	0	0	0	0	46	49	24	24	4	4	1	1	44	-20	0.521739	-1.666667	0.166667	776.86609	1.780932	775.08514	54.708138	162.72861	102.3132	0	66.120422	9.368727	0	0	0	381.62698	18.41943	17.938335	6.779002	87.850845	-0.87756	114.99142	59.244781	157.42429	249.23097	23.654478	0.230159	15.87979	0	26.100143	333	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_335	1	null	8.283997	638.76428	3.8933	5	4	17	46	0	5	4	115.71	113.501	171.09669	78.142998	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	2	0	9	0	0	12	5	0	2	6	0	0	0	0	1	1	0	0	0	0	1	0	2	2	1	0	0	0	2	0	0	0	0	8.6329	0	23.887899	0	0	43.258099	5.7589	0	3.279	10.7658	0	0	0	0	5.0317	6.3894	0	0	0	0	4.1698	0	35.470501	39.3032	8.1382	0	0	0	36.208	0	0	0	0	4.3164	0	2.6542	0	0	3.6048	1.1518	0	1.6395	1.7943	0	0	0	0	5.0317	6.3894	0	0	0	0	4.1698	0	17.735201	19.6516	8.1382	0	0	0	18.104	0	0	0	0	230	625	264	557	69	32.016106	1.864865	2.005718	0.176732	8,215	7.937198	39.978588	26	3.206098	0.196286	42,833.781	212.63263	269.37399	101.5	34,364	56,388	63.739132	14	35,338	94,358	357.17392	237	5,528	286	76.049965	7.053207	2.417376	1,413	674	14.652174	1.986768	26.578581	16.085316	12.067175	8.650755	5.935885	3.714476	0.577795	0.328272	0.182836	0.104226	0.059359	0.035376	7,469.5	409.89999	5.596002	1,080	0.984815	9.5	4.666667	3.597222	2.321667	1.736667	1.320862	0.895018	0.865237	0.590949	0.520153	0.193878	0.070707	0.052134	0.033647	0.025169	0.01738	0.010655	0.0103	0.007035	0.006267	0.420905	45,380	109.8497	212.63263	139.66016	26.25	14	87	0	46	0	88	0	104	0	0	0	4	7,227	7,235.6714	7,225.0586	9,163.3584	9,694.9102	1.628337	1.626423	1.628599	1.290617	1.22172	19	10	0.9	1.44083	33.053467	22.176273	19.482712	15.704881	12.690878	8.112408	33.053467	22.176273	19.482712	15.704881	12.690878	7.809658	0.718554	0.452577	0.295193	0.189215	0.126909	0.078097	5.240571	468.65714	38.680557	19.912107	17.403736	16.743727	0.570678	0.330769	0.177694	0.092114	113.5	0	0	1	3	0	0	0	0	0	46	49	23	23	4	4	1	1	42	-19	0.5	-1.652174	0.173913	834.41284	1.780932	832.63196	78.684189	136.23697	102.91331	9.751966	7.938765	16.425537	0	0	35.550434	446.91168	44.809891	42.655674	36.25539	0	0	74.815071	61.289234	239.17766	243.39433	35.014828	0	32.336994	0	24.663788	335	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." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C	BACE_337	1	null	8.267606	540.67102	2.1999	7	3	11	39	0	3	5	115.75	84.167999	144.3741	64.272003	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	4	0	9	0	0	5	3	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	4	0	0	0	0	0	0	0	0	19.595301	0	24.4268	0	0	20.0676	4.9561	0	1.4077	15.1027	0	3.5951	0	0	5.5378	6.0505	0	0	0	7.4	0	0	18.272699	17.2542	33.417198	0	0	0	0	0	0	0	0	4.8988	0	2.7141	0	0	4.0135	1.652	0	1.4077	2.5171	0	1.7975	0	0	5.5378	6.0505	0	0	0	7.4	0	0	18.272699	17.2542	8.3543	0	0	0	0	0	0	0	0	212	511	248	495	59	28.314802	1.918033	2.06684	0.187929	5,253	7.089069	35.000546	31	2.97737	0.209074	4,217.9263	171.74377	217.51422	85.5	22,815	34,932	43.881657	14	24,174	55,870	269.38461	189	3,135	167	45.115253	5.461121	2.119832	1,088	501	12.846154	1.676529	23.495783	13.990842	12.462137	7.349924	5.844072	3.926241	0.602456	0.325368	0.197812	0.09671	0.057295	0.031921	4,454.4233	377.76938	5.677535	4,060	0.976105	11	4	3.256944	2.519445	1.260556	1.282404	0.852431	0.696405	0.560949	0.404653	0.255814	0.065574	0.055202	0.041991	0.021009	0.021736	0.013531	0.011607	0.009508	0.006977	0.495971	26,628	94.209747	171.74377	118.02384	21.25	16	121	0	0	0	120	0	0	0	0	0	0	4,597.4404	4,601.022	4,598.1631	5,728.9116	6,007.1206	1.384108	1.383013	1.383896	1.12084	1.070628	16	8	1	1.215335	27.622746	18.627872	18.199783	13.256034	11.397686	8.797448	27.622746	18.627872	18.199783	13.256034	10.934298	8.411366	0.708276	0.433206	0.288885	0.174422	0.111574	0.071283	4.797307	391.95779	30.457544	13.98065	14.147658	10.918366	0.590812	0.322063	0.176314	0.10016	84.166664	0	1	1	3	0	0	0	0	0	39	43	22	26	5	1	0.2	5	51	-25	0.564103	-2.272727	0.045455	710.5741	1.780932	708.79315	102.44153	38.819675	99.014641	40.177792	7.938765	10.130377	0	0	7.407086	404.6442	57.679562	24.717337	9.441768	0	0	39.497169	45.445873	269.73361	161.15601	45.438171	16.632275	16.168497	0	24.663788	337	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of terephthalamide, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a terephthalamide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCCC)C1	BACE_338	1	null	8.244125	600.7594	3.9037	4	3	15	43	0	6	4	95.480003	102.333	161.00591	71.148003	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	3	0	10	0	0	8	7	0	2	4	0	0	0	0	1	1	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	15.1401	0	28.8951	0	0	28.5035	12.1455	0	3.7842	6.117	0	0	0	0	5.2528	6.605	0	0	0	0	4.4095	0	18.8689	39.791698	10.1827	0	0	0	36.527802	0	0	0	0	5.0467	0	2.8895	0	0	3.5629	1.7351	0	1.8921	1.5293	0	0	0	0	5.2528	6.605	0	0	0	0	4.4095	0	18.8689	19.895901	10.1827	0	0	0	18.263901	0	0	0	0	218	555	251	495	63	29.936663	1.856115	2.006118	0.182767	6,599	7.307863	37.615601	26	3.0652	0.192709	34,994.164	196.44531	245.28221	94.5	27,589	43,008	53.878853	14	28,256	67,772	306.93024	204	4,426	259	69.19455	7.086287	2.379981	1,195	570	13.255814	1.808545	25.683773	15.868731	12.638106	8.685844	5.9329	4.289444	0.597297	0.344972	0.200605	0.109947	0.063116	0.038644	5,914.5332	346.46597	4.851606	900	1.034917	9.5	4.222222	3.541667	2.259445	1.848333	1.138005	1.161565	0.70046	0.707531	0.461996	0.206522	0.067019	0.056217	0.034234	0.026405	0.015378	0.013828	0.008145	0.008956	0.00616	0.436704	33,581	103.25037	196.44531	129.60179	24.25	14	57	0	46	0	42	0	72	0	0	0	4	5,912.2383	5,918.7939	5,910.2524	7,469.6704	7,886.7134	1.650961	1.649167	1.651309	1.314558	1.247174	17	9	0.888889	1.484896	30.932146	20.638269	18.667938	14.599314	11.435284	8.41284	30.932146	20.638269	18.667938	14.599314	11.435284	7.724008	0.719352	0.448658	0.296316	0.184801	0.121652	0.076475	4.968092	436.31873	35.731346	17.702934	16.847485	14.710459	0.574972	0.323029	0.176194	0.098407	102.33334	0	0	2	2	0	0	0	0	0	43	46	22	22	4	4	1	1	40	-18	0.511628	-1.636364	0.181818	813.68646	1.780932	811.90552	90.910316	85.278481	104.72923	0	5.29251	11.360349	0	0	35.550434	480.56516	28.423664	42.655674	36.25539	0	0	73.817162	47.1716	332.04935	174.07675	30.424416	0	24.148668	0	24.663788	338	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
s1cc(nc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C	BACE_339	1	null	8.244125	593.7998	2.9127	6	3	12	42	0	3	5	138.42	88.167999	164.3382	73.876999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	5	0	8	0	0	7	3	0	1	7	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	1	0	0	0	23.814899	0	23.232401	0	0	28.348301	5.094	0	1.4628	18.423401	0	3.6235	0	0	5.5971	6.1695	0	0	0	13.9629	0	0	18.5432	17.5217	18.180201	0	0	0	0	2.7327	0	0	0	4.763	0	2.904	0	0	4.0498	1.698	0	1.4628	2.6319	0	1.8117	0	0	5.5971	6.1695	0	0	0	6.9814	0	0	18.5432	17.5217	9.0901	0	0	0	0	2.7327	0	0	0	226	495.44446	263	492.66666	63	30.106562	1.894737	2.047916	0.182251	6,496	7.544715	37.210701	32	3.162586	0.206873	11,562.942	189.7106	240.04431	90	27,953	40,197	50.047619	15	29,439	60,346	309.33334	215	3,962	224	41.920269	5.601428	2.105628	1,281	593	14.119047	1.93424	25.482342	15.014292	13.268941	7.705886	6.106486	4.077555	0.606722	0.326398	0.198044	0.096324	0.05707	0.031609	5,570.1855	440.13983	6.10924	4,200	0.979193	12	4.222222	3.472222	2.703333	1.385556	1.374739	0.887153	0.745788	0.625008	0.473019	0.26087	0.064957	0.055115	0.04096	0.020376	0.02115	0.013241	0.011474	0.009328	0.00706	0.49747	34,974	101.87502	189.7106	129.51991	21.944445	45	106	31	0	0	42	40	0	0	0	0	0	5,603.0415	5,649.5767	5,603.7437	6,776.3076	7,042.604	1.398644	1.388285	1.39847	1.162542	1.119469	18	9	1	1.212495	30.260756	20.475845	20.091522	14.848289	12.53652	9.897712	29.907202	20.021721	19.540657	14.08316	11.574538	8.861592	0.712076	0.435255	0.291652	0.17604	0.112374	0.071464	4.997392	430.66064	33.851601	15.866296	16.067921	12.788084	0.589881	0.319602	0.174993	0.101025	88.166664	0	1	1	3	0	0	0	0	0	42	46	24	26	5	3	0.6	1.666667	49	-23	0.571429	-1.916667	0.125	765.59393	1.780932	763.81299	103.23702	47.399673	122.31548	28.052547	9.895092	0	4.988153	0	7.407086	442.29886	38.175629	24.717337	18.883535	0	15.935058	56.657166	46.886562	316.92911	160.76544	38.404709	7.407086	16.168497	0	24.663788	339	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ethyl sulfide, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an ethyl sulfide." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)COCC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_340	1	null	8.244125	593.7998	2.9789	6	3	13	42	0	3	5	138.42	88.000999	164.1866	73.876999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	4	0	9	0	0	8	3	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	1	0	0	0	20.3109	0	25.704201	0	0	31.1371	5.1256	0	1.5315	16.0361	0	3.6288	0	0	5.6085	6.241	0	0	0	13.5848	0	0	18.5945	17.8016	18.704599	0	0	0	0	2.6204	0	0	0	5.0777	0	2.856	0	0	3.8921	1.7085	0	1.5315	2.6727	0	1.8144	0	0	5.6085	6.241	0	0	0	6.7924	0	0	18.5945	17.8016	9.3523	0	0	0	0	2.6204	0	0	0	224	491.44446	260	488.66666	62	30.394243	1.923664	2.061992	0.181386	6,478	7.523809	37.205292	31	3.052301	0.205611	5,590.5757	189.22815	239.90927	90	27,894	40,092	50.403629	14	29,399	60,216	308.4762	213	4,010	208	42.348743	5.722839	2.103289	1,232	571	13.595238	1.824263	25.266798	15.181076	13.016283	7.681044	6.033294	4.068401	0.60159	0.330023	0.197216	0.097228	0.05746	0.032035	5,597.6523	442.31015	5.907595	4,200	0.99007	11	4	3.152778	2.623333	1.305556	1.297143	0.881059	0.714538	0.580316	0.431697	0.23913	0.0625	0.050851	0.039747	0.019199	0.020268	0.01315	0.010665	0.008534	0.006443	0.464045	34,579	101.44534	189.22815	129.99561	21.944445	45	106	31	0	0	42	40	0	0	0	0	0	5,604.1606	5,651.5796	5,604.9219	6,876.5718	7,162.73	1.399205	1.388854	1.399017	1.148393	1.10365	17	9	0.888889	1.216555	30.097618	20.581997	19.843746	14.697804	12.097271	9.997562	29.744066	20.127872	19.260445	14.016618	11.277899	8.873247	0.708192	0.437562	0.291825	0.177426	0.111662	0.072732	5.029801	428.82617	33.851601	16.362087	16.586208	13.187687	0.584325	0.317587	0.173603	0.101289	88	0	1	1	3	0	0	0	0	0	42	46	24	26	5	3	0.6	1.666667	49	-23	0.571429	-1.916667	0.125	765.76105	1.780932	763.9801	97.665703	47.399673	133.07764	38.974442	9.895092	0	0	0	7.407086	431.34143	38.175629	24.717337	18.883535	0	15.935058	56.657166	47.1716	317.0065	160.57014	38.404709	7.407086	16.168497	0	24.663788	340	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ethyl nile blue, obtained by protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethyl nile blue." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CC12CCC2)CC(C)(C)C	BACE_341	1	null	8.236572	466.6355	2.6953	4	3	9	34	0	3	4	88.059998	71.334	132.15379	59.465	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	4	0	7	0	0	7	3	0	1	4	0	2	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	19.7474	0	21.5909	0	0	28.4361	5.266	0	1.5428	11.6536	0	3.6527	0	0	5.5531	6.0181	0	0	0	7.3683	0	0	17.955799	16.532301	9.7144	0	0	0	0	0	0	0	0	4.9369	0	3.0844	0	0	4.0623	1.7553	0	1.5428	2.9134	0	1.8263	0	0	5.5531	6.0181	0	0	0	7.3683	0	0	17.955799	16.532301	9.7144	0	0	0	0	0	0	0	0	182	381	210	388	50	24.038136	1.87156	2.027907	0.203962	3,613	6.440285	31.270018	26	2.861948	0.218638	2,709.3528	140.82555	181.54633	72.5	15,430	22,205	35.619377	12	15,973	32,708	212.52942	147	2,228	148	32.616829	5.113655	2.001427	866	406	11.941176	1.543253	21.011524	12.627417	11.46012	6.522612	5.389636	3.517001	0.617986	0.341282	0.212224	0.105203	0.06195	0.035525	3,069.3477	225.43011	5.272301	840	1.023845	10	3.111111	2.8125	2.342222	1.125	1.13551	0.703125	0.578735	0.47	0.342822	0.27027	0.059829	0.05625	0.045043	0.020833	0.02271	0.014063	0.012861	0.010444	0.007618	0.512303	16,851	79.749229	140.82555	99.974251	17.75	16	45	0	0	0	22	0	0	0	0	0	0	3,192.7798	3,195.0603	3,193.1726	3,796.5886	3,953.7825	1.557761	1.556601	1.557563	1.305921	1.253704	15	8	0.875	1.378582	24.346724	16.123543	16.073679	10.870055	9.756124	7.135672	24.346724	16.123543	16.073679	10.870055	9.292735	7.135672	0.71608	0.435771	0.297661	0.175323	0.111961	0.072077	4.373917	318.56113	27.046019	12.497042	12.6976	9.941036	0.591632	0.308102	0.169643	0.100925	71.333336	0	1	0	3	0	0	0	0	0	34	37	19	21	4	2	0.5	2	40	-19	0.558824	-2	0.105263	647.33972	1.780932	645.55878	83.99115	55.979671	89.010406	20.673861	7.938765	0	0	0	7.407086	382.33875	28.171394	24.717337	9.441768	0	0	73.817162	28.285879	299.93298	105.97823	28.755558	15.387257	8.188327	0	24.663788	341	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of equimolar amounts of oxiconazole and morpholine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an equimolar amount of a oxiconazole." }
O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2	BACE_343	1	null	8.229148	633.79901	5.4973	5	3	6	47	0	3	7	110.06	99.418999	170.94119	83.855003	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	1	0	0	0	0	0	0	0	0	1	0	11	0	0	13	3	0	2	8	0	1	0	0	1	1	0	0	0	1	0	1	1	2	1	0	0	0	0	0	0	0	0	4.8801	0	33.1161	0	0	51.2621	5.0509	0	2.4501	20.8967	0	1.5671	0	0	5.611	6.3064	0	0	0	6.3394	0	3.6651	18.8916	36.377201	9.9713	0	0	0	0	0	0	0	0	4.8801	0	3.0106	0	0	3.9432	1.6836	0	1.225	2.6121	0	1.5671	0	0	5.611	6.3064	0	0	0	6.3394	0	3.6651	18.8916	18.188601	9.9713	0	0	0	0	0	0	0	0	258	573	308	605	82	36.174988	2.050909	2.159077	0.166263	8,152	7.541165	40.190136	38	3.144496	0.183893	374.84262	232.97694	274.17145	100	36,495	53,675	50.146671	16	40,127	85,972	346.89362	239	5,071	245	51.691864	6.968966	2.143823	1,479	662	14.085107	1.959258	27.159515	17.274073	13.630845	9.828346	7.575123	5.153308	0.577862	0.325926	0.179353	0.098283	0.055699	0.032411	6,032.9512	629.57477	5.477248	383,040	0.977778	10	4.888889	3.5625	3.408889	1.986111	1.420408	1.048611	0.759637	0.548125	0.400673	0.188679	0.066066	0.043445	0.041071	0.021825	0.015273	0.011782	0.009264	0.007308	0.005342	0.404714	43,593	121.92959	232.97694	141.74274	23.5	36	100	0	0	0	51	0	0	0	0	0	0	6,941.6904	6,947.8018	6,942.7012	8,487.5947	8,896.4922	1.237696	1.236573	1.237514	1.012589	0.966195	18	9	1	1.058933	32.381893	22.892912	20.892282	17.710089	15.078248	11.328262	32.381893	22.892912	20.892282	17.710089	14.61486	11.328262	0.688976	0.431942	0.274898	0.177101	0.110719	0.071247	5.296338	537.98993	35.40477	17.010592	13.244497	12.813959	0.58536	0.348151	0.189665	0.111464	99.416664	0	1	0	5	0	0	1	0	0	47	53	39	43	7	3	0.428571	2.333333	83	-40	0.829787	-2.051282	0.076923	784.10199	1.780932	782.32104	72.883438	113.04713	117.4222	31.595757	14.59798	5.065188	4.298225	0	0	425.19211	27.87048	45.318439	6.779002	0	0	61.785709	85.578537	298.98441	181.5822	28.755558	0	15.87979	6.904104	24.663788	343	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of oxidized Watasenia luciferin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxidized Watasenia luciferin." }
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C	BACE_344	1	null	8.221849	709.82233	4.8606	6	3	17	50	1	3	4	142.52	126.92	187.34061	87.351997	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	1	0	4	0	5	0	0	15	2	0	2	9	0	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	0	0	2	0	0	1	0	15.8004	0	11.8468	0	0	50.693401	1.6836	0	2.9728	14.5557	0	0	0	0	4.8815	5.824	0	0	6.6025	0	2.8909	0	17.896299	53.254902	16.436199	0	0	0	35.720798	0	0	-3.1149	0	3.9501	0	2.3694	0	0	3.3796	0.8418	0	1.4864	1.6173	0	0	0	0	4.8815	5.824	0	0	6.6025	0	2.8909	0	17.896299	17.7516	8.2181	0	0	0	17.860399	0	0	-3.1149	0	252	731.02368	288	618.76923	77	34.095547	1.823708	1.977653	0.171258	10,119	8.260408	42.549015	29	3.277082	0.188206	487,166.91	242.36397	299.0795	109.66666	41,990	70,947.461	70.32	16	42,897	121,762.62	404.76001	273	6,588	328	84.754143	7.021156	5.716282	1,615	775	15.5	2.06	28.773756	16.810781	12.520845	8.129854	5.715927	3.252204	0.575475	0.317185	0.171518	0.091347	0.049704	0.027329	9,047.667	457.91806	5.891587	1,296	0.951554	12	4.888889	4.3125	2.88	2.243056	1.970612	0.980903	0.995717	0.743125	0.603612	0.226415	0.066971	0.056006	0.035122	0.026082	0.021655	0.010547	0.011315	0.008166	0.006561	0.46228	58,214	122.36485	242.36397	160.0101	28.777779	39	164	23	74	0	141	39	134	0	24	0	4	8,111.2573	8,256.957	8,109.3408	11,042.317	11,679.52	1.848041	1.817039	1.84828	1.379403	1.307789	20	10	1	1.489233	36.510574	24.7651	23.307325	17.222357	14.745183	9.584083	36.260574	23.870762	21.957647	16.486654	13.886702	8.983637	0.725211	0.450392	0.30079	0.185243	0.120754	0.075493	5.392264	533.88373	43.114819	21.466562	18.522804	18.510538	0.576143	0.320895	0.172426	0.09435	126.47222	0	0	0	4	0	0	0	0	0	50	53	24	24	4	4	1	1	44	-20	0.48	-1.666667	0.166667	861.27515	1.780932	859.49426	80.095413	145.56862	119.10977	9.751966	20.993759	25.794264	0	0	35.550434	424.41095	28.171394	29.721617	42.329433	33.795429	10.986153	53.205711	98.500603	192.01291	296.76337	35.014828	0.230159	15.87979	0	24.663788	344	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of rigosertib, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rigosertib." }
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(F)(F)F)Cc1ccccc1	BACE_345	1	null	8.221849	647.77118	3.6767	3	4	13	45	1	3	4	123.73	118.252	169.63499	76.375999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	1	0	3	0	7	0	0	12	2	0	1	6	0	2	0	0	1	2	0	0	0	0	1	0	1	3	0	0	0	0	3	0	0	1	0	14.1948	0	16.9939	0	0	43.2267	2.2386	0	1.197	12.0266	0	-2.7202	0	0	5.0419	12.1509	0	0	0	0	3.4032	0	18.3232	53.273602	0	0	0	0	49.681301	0	0	-2.6753	0	4.7316	0	2.4277	0	0	3.6022	1.1193	0	1.197	2.0044	0	-1.3601	0	0	5.0419	6.0754	0	0	0	0	3.4032	0	18.3232	17.7579	0	0	0	0	16.5604	0	0	-2.6753	0	236	647.02368	273	522.9231	73	30.394243	1.79402	1.964873	0.181386	7,738	7.816162	39.224239	31	3.217304	0.199783	320,788.22	210.03549	261.99802	99.166664	32,405	54,652.309	54.931358	16	33,304	93,797.539	343.9111	233	4,991	229	82.484138	6.731064	5.721809	1,338	638	14.177778	2.145185	26.070173	15.726426	12.708002	8.765385	6.06224	3.524165	0.579337	0.327634	0.181543	0.103122	0.058291	0.031466	6,879	385.61917	6.459863	1,296	0.982902	13	6.444445	3.6875	2.875556	2.611111	1.34449	0.859375	0.892164	0.65375	0.454647	0.270833	0.092063	0.050514	0.040501	0.034357	0.017019	0.011936	0.012566	0.008955	0.006315	0.538744	42,988	110.13737	210.03549	141.57007	26.027779	36	92	22	138	0	41	17	165	0	48	0	6	6,399.9404	6,527.3447	6,396.3433	8,397.5889	8,816.2988	1.711986	1.680827	1.712556	1.317421	1.256684	18	9	1	1.424748	33.079853	22.012772	22.171331	16.729076	13.18967	9.039908	32.829853	21.191656	20.866646	15.626615	12.173187	8.412367	0.729552	0.441493	0.298095	0.183843	0.11705	0.07511	5.019296	466.43903	38.13073	16.822119	14.767649	14.254213	0.594921	0.332007	0.16411	0.094115	117.80556	0	0	0	4	0	0	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	787.53387	1.780932	785.75293	75.874809	114.29224	119.12807	0	64.35173	9.368727	0	0	0	404.51828	18.41943	24.717337	6.779002	87.23098	0	78.945702	77.102112	262.50262	167.64894	22.207777	0	15.87979	0	26.100143	345	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." }
S(=O)(=O)(N(c1cc(cc(N2CCCC2=O)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C	BACE_346	1	null	8.221849	695.77087	4.2712	4	3	14	49	0	3	5	132.00999	131.336	179.0442	83.880997	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	1	0	1	0	6	0	0	17	2	0	2	7	0	1	0	0	1	1	0	0	0	0	2	0	1	4	0	0	0	0	3	0	0	1	0	3.3084	0	13.5087	0	0	57.8162	1.8838	0	2.1757	12.0599	0	-3.897	0	0	4.6308	5.8812	0	0	0	0	6.204	0	17.798	69.464996	0	0	0	0	47.892502	0	0	-3.1387	0	3.3084	0	2.2515	0	0	3.401	0.9419	0	1.0879	1.7228	0	-3.897	0	0	4.6308	5.8812	0	0	0	0	3.102	0	17.798	17.366301	0	0	0	0	15.9642	0	0	-3.1387	0	258	747.02368	299	622.76923	77	34.383228	1.86076	2.017176	0.17054	9,610	8.171769	41.893986	34	3.208128	0.191402	126,520.54	238.55209	291.65179	108.16666	40,849	71,483.695	64.648064	17	42,716	129,848.3	392.2449	269	6,039	285	92.998505	6.984838	5.721221	1,571	737	15.040816	2.164098	27.10528	16.48518	12.683887	8.625683	5.92581	3.622743	0.553169	0.311041	0.166893	0.091763	0.050648	0.028083	8,483.0664	578.20227	6.495612	6,480	0.933123	12	5.777778	4.0625	2.765556	2.208056	1.904354	1	0.890432	0.745633	0.504132	0.226415	0.076023	0.05276	0.034143	0.02538	0.021397	0.011111	0.010235	0.008877	0.006002	0.466341	55,470	122.34549	238.55209	155.59398	28.027779	36	118	22	138	0	74	24	216	0	48	0	6	7,800.9761	7,944.751	7,797.271	10,323.523	10,867.661	1.557568	1.531351	1.557974	1.187202	1.129194	19	10	0.9	1.271022	35.433224	24.185202	23.915537	17.67532	14.502397	10.0044	35.183224	23.290863	22.565859	16.939617	13.643915	9.017872	0.718025	0.43945	0.296919	0.180209	0.116615	0.072725	5.353898	534.58496	40.507336	18.577873	17.343575	15.357963	0.591302	0.329033	0.173139	0.096429	130.88889	0	0	1	4	0	0	0	0	0	49	53	29	29	5	5	1	1	53	-24	0.591837	-1.655173	0.172414	790.46814	1.780932	788.68719	51.311043	162.72861	128.2317	0	63.474167	14.05309	0	0	0	370.66953	18.41943	35.876671	7.226261	87.850845	-0.87756	94.379974	62.739925	161.7769	249.23097	23.654478	0.230159	23.859961	0	26.100143	346	None	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the amino function of rolapitant. It is a conjugate acid of a rolapitant." }
S1(=O)(=O)CC(Cc2cc(OCC(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_347	1	null	8.221849	515.6087	2.4271	3	3	9	35	0	4	3	114.61	96.500999	127.9198	57.631001	1	0	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	3	0	5	0	0	6	4	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	1	2	1	0	0	0	3	0	0	1	0	14.973	0	8.8624	0	0	23.0427	1.7941	0	0	10.3405	0	1.7554	0	9.0645	4.9343	0	0	0	0	0	0	0	17.4813	35.167999	7.4213	0	0	0	50.371201	0	0	-2.4778	0	4.991	0	1.7725	0	0	3.8404	0.4485	0	0	1.7234	0	1.7554	0	9.0645	4.9343	0	0	0	0	0	0	0	17.4813	17.584	7.4213	0	0	0	16.7904	0	0	-2.4778	0	184	523.02368	211	382.46155	55	22.769625	1.721312	1.916615	0.209567	4,086	6.867227	32.260391	25	3.109191	0.230172	83,806.234	145.13785	190.1367	78.166664	16,840	29,160.846	40.527348	14	16,867	49,385.848	233.48572	165	2,397	162	70.767487	6.296628	5.211548	951	461	13.171429	2.23347	20.476696	12.216858	11.06565	6.968825	5.152928	3.285446	0.585048	0.330185	0.201194	0.108888	0.064412	0.037764	3,436	165.84665	5.681317	216	0.990556	11.5	4.666667	3.3125	2.68	1.472222	1.080816	0.864583	0.711262	0.458125	0.289154	0.310811	0.084848	0.060227	0.052549	0.028867	0.021192	0.016627	0.014818	0.010654	0.007815	0.600594	20,799	81.557861	145.13785	111.84904	21.027779	9	48	11	45	0	35	13	97	0	27	0	16	3,398.0625	3,471.5679	3,394.9526	4,389.3457	4,582.5806	1.888292	1.843502	1.889486	1.496413	1.444377	17	9	0.888889	1.578554	26.215891	17.101393	18.051708	12.617954	10.234893	7.703084	25.965891	16.247839	16.765478	11.80318	9.204864	6.777541	0.741883	0.439131	0.304827	0.184425	0.115061	0.077903	4.313788	321.93311	29.873257	12.453005	11.71682	10.628909	0.605068	0.321166	0.155732	0.092951	96.055557	0	0	0	3	0	0	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	622.3631	1.780932	620.58221	56.023922	76.093216	86.719269	9.751966	7.938765	15.429726	36.036945	0	17.775217	316.59412	28.171394	12.853045	87.60759	0	0	56.657166	27.648426	154.64345	163.05376	54.293354	0	8.188327	4.582838	24.663788	347	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide." }
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_348	1	null	8.221849	533.59912	2.9214	3	3	9	36	0	4	3	114.61	104.418	128.80949	57.540001	1	0	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	3	0	5	0	0	6	3	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	1	2	1	0	0	0	4	0	0	1	0	14.8998	0	7.6904	0	0	22.572001	3.3374	0	0	9.4136	0	-2.3086	0	8.9036	4.8794	0	0	0	0	0	0	0	17.4161	35.058201	6.9306	0	0	0	63.735001	0	0	-2.5431	0	4.9666	0	1.5381	0	0	3.762	1.1125	0	0	1.5689	0	-1.1543	0	8.9036	4.8794	0	0	0	0	0	0	0	17.4161	17.5291	6.9306	0	0	0	15.9338	0	0	-2.5431	0	192	579.02368	219	426.46155	56	23.057306	1.694118	1.897393	0.208255	4,415	7.007937	33.009712	27	3.09761	0.22837	278,507.81	151.29852	197.35229	81.666664	18,159	32,822.383	42.546295	15	18,168	57,428	245.27777	173	2,602	156	78.978073	6.298328	5.882443	984	478	13.277778	2.277778	20.777309	12.292674	11.267413	6.995336	5.159737	3.296503	0.577147	0.323491	0.194266	0.107621	0.0637	0.037039	3,727.8333	175.06723	5.833211	216	0.970474	13	4.888889	3.4375	2.84	1.638889	1.223674	0.923611	0.760645	0.498125	0.363534	0.342105	0.084291	0.061384	0.054615	0.030922	0.022661	0.016793	0.015523	0.011069	0.009088	0.639365	22,907	84.489075	151.29852	114.11062	22.277779	9	48	11	62	0	35	13	132	0	37	0	27	3,667.5403	3,744.0325	3,663.1743	4,817.8896	5,055.9316	1.897717	1.854474	1.899295	1.482646	1.425088	17	9	0.888889	1.584562	27.13854	17.391996	19.179848	12.768274	10.305892	7.801667	26.88854	16.538445	17.893616	11.9535	9.275862	6.876124	0.746904	0.435222	0.308511	0.1839	0.114517	0.07726	4.355087	335.62927	30.801222	12.196161	12.336887	10.434907	0.614187	0.314669	0.149439	0.089618	103.97222	0	0	0	3	0	0	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	626.56268	1.780932	624.7818	56.023922	71.510376	86.719269	9.751966	61.994183	15.429726	0	0	17.775217	307.35806	28.171394	12.853045	51.570648	54.055416	0	56.657166	27.648426	154.64345	163.05376	43.335911	0	8.188327	0	26.385181	348	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 primary ammonium ion." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1	BACE_349	1	null	8.221849	615.58063	2.6971	4	3	9	41	0	4	4	123.84	132.168	134.44141	58.965	1	0	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	2	0	5	0	0	5	4	0	0	7	0	3	0	1	1	0	0	0	0	0	0	0	1	2	2	0	0	0	7	0	0	1	0	8.9955	0	9.1488	0	0	16.8528	-0.957	0	0	9.0039	0	-9.8752	0	8.6065	4.6626	0	0	0	0	0	0	0	17.2806	34.8591	14.8287	0	0	0	108.8025	0	0	-2.7626	0	4.4978	0	1.8298	0	0	3.3706	-0.2393	0	0	1.2863	0	-3.2917	0	8.6065	4.6626	0	0	0	0	0	0	0	17.2806	17.429501	7.4143	0	0	0	15.5432	0	0	-2.7626	0	228	793.02368	268	579.46155	70	26.640825	1.696552	1.915112	0.193743	6,133	7.479268	36.526081	35	3.02687	0.213796	11,240,034	186.49504	233.01469	97.166664	25,802	50,774.77	49.052944	19	26,491	99,378	299.17075	213	3,533	184	114.73539	6.464636	7.111154	1,181	562	13.707317	2.377157	22.319452	13.293464	11.784783	8.061826	5.888098	3.771785	0.544377	0.302124	0.168354	0.095974	0.055548	0.032237	5,116.8965	313.85837	6.350535	1,044	0.906373	15.5	6.666667	5.263889	3.231111	2.0175	1.584535	1.084184	0.850844	0.722184	0.601779	0.352273	0.095238	0.075198	0.048226	0.03254	0.02365	0.016427	0.015194	0.01267	0.010558	0.671415	33,801	101.4375	186.49504	130.4855	27.027779	9	69	11	113	0	78	22	353	0	67	0	90	5,055.9883	5,167.5557	5,047.0654	6,958.3066	7,378.9365	1.665644	1.626931	1.66774	1.245589	1.186029	17	9	0.888889	1.378936	30.793242	19.619177	22.078178	15.390059	12.881423	9.32299	30.543242	18.765623	20.791946	14.575284	11.851393	8.141704	0.744957	0.426491	0.297028	0.173515	0.111806	0.072694	4.65024	420.21259	33.970814	12.468633	11.83882	10.330965	0.625668	0.338296	0.169737	0.091573	131.72223	0	0	1	3	0	0	0	0	0	41	44	21	22	4	3	0.75	1.333333	41	-19	0.512195	-1.809524	0.142857	646.51105	1.780932	644.7301	46.414074	65.318291	96.723503	9.751966	118.69585	15.429726	0	0	17.775217	276.4024	38.175629	12.853045	51.570648	108.11083	0	17.159994	58.454529	121.77112	164.64079	36.498634	0	8.188327	0.980913	28.106575	349	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC#CC)nc2)ccc1F)N	BACE_350	1	null	8.221849	433.38379	2.9836	6	1	5	31	0	1	3	111.72	89.668999	97.413498	45.089001	1	0	1	0	0	1	0	1	1	1	0	1	0	1	0	1	0	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	2	0	2	0	0	5	0	2	2	5	0	2	0	1	0	1	0	0	1	2	0	0	0	1	2	0	0	0	3	0	0	0	0	6.5713	0	1.4211	0	0	11.8506	0	7.9916	0.5851	3.2991	0	-4.1645	0	8.4456	0	4.0788	0	0	5.2601	10.4079	0	0	0	14.7084	13.3375	0	0	0	52.734501	0	0	0	0	3.2856	0	0.7106	0	0	2.3701	0	3.9958	0.2926	0.6598	0	-2.0823	0	8.4456	0	4.0788	0	0	5.2601	5.204	0	0	0	14.7084	6.6688	0	0	0	17.578199	0	0	0	0	162	586	191	519	53	20.860083	1.788462	1.959924	0.218949	2,974	6.395699	29.322056	22	3.115689	0.246328	6,964.6641	122.94327	162.23265	72	12,380	24,434	33.463058	11	12,447	47,829	191.87097	138	1,670	187	64.048576	6.520234	4.788887	864	414	13.354838	2.21436	16.578594	8.978661	6.619456	4.525814	2.758198	1.490615	0.534793	0.272081	0.137905	0.072997	0.036292	0.018178	2,417	131.25395	5.357865	216	0.816242	8.5	5.333334	2.875	2.448889	1.1875	0.749388	0.600694	0.414966	0.234375	0.185695	0.257576	0.111111	0.054245	0.051019	0.025815	0.019215	0.018203	0.013386	0.007813	0.007428	0.558382	14,607	71.619698	122.94327	94.698952	19.5	62	92	0	98	0	28	0	70	0	0	0	12	2,290.7976	2,295.2261	2,288.2415	3,303.8625	3,577.1958	1.983056	1.979566	1.984692	1.410913	1.309944	17	9	0.888889	1.533116	22.648054	14.658834	13.90175	11.320683	8.606683	6.15013	22.648054	14.658834	13.90175	11.320683	8.606683	6.15013	0.730582	0.444207	0.28962	0.182592	0.113246	0.075002	4.062054	274.44052	25.446608	10.833533	8.27425	8.892796	0.591475	0.345286	0.17145	0.098071	89.666664	0	0	0	3	0	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	476.68723	28.675526	448.01169	51.332436	20.203602	96.145233	40.074196	12.353073	10.364537	40.736389	28.675526	25.182302	151.61992	19.503931	30.791382	88.92382	0	14.337763	0	45.187485	73.075272	133.8221	52.997803	1.870695	9.75903	7.691464	-1.273525	350	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 2,6-difluorophenyl, cyano, trifluoromethyl, and 4-amino-2-cyano-3-oxopropyl groups, respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdystokinin inhibitor. It is a member of pyrazoles, a member of naphthalenes, an organofluorine compound, an ether, a nitrile and a member of benzamides." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_352	1	null	8.21467	679.81628	3.5958	5	4	17	49	0	5	4	124.58	121.085	182.0641	82.612999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	4	0	8	0	0	12	4	0	3	6	0	1	0	0	1	2	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	17.8827	0	21.321199	0	0	43.5909	5.304	0	4.8451	10.8619	0	0.7302	0	0	5.0612	12.6205	0	0	0	0	4.3039	0	18.523399	58.318901	8.1833	0	0	0	36.603699	0	0	0	0	4.4707	0	2.6652	0	0	3.6326	1.326	0	1.615	1.8103	0	0.7302	0	0	5.0612	6.3102	0	0	0	0	4.3039	0	18.523399	19.4396	8.1833	0	0	0	18.3018	0	0	0	0	248	673	288	610	78	33.402397	1.820433	1.9772	0.173026	9,438	8.02551	41.771347	29	3.208458	0.185816	554,772.19	236.763	290.68701	108	39,245	64,810	67.494377	16	40,139	108,650	385.22449	256	6,332	317	80.680824	7.298748	2.441182	1,461	701	14.306123	2.108288	28.755157	16.970562	12.994734	9.56283	6.500151	4.068012	0.58684	0.326357	0.180482	0.103944	0.057523	0.03362	8,565.4004	442.09906	5.619288	1,080	0.979071	12	5.777778	4.319445	3.121667	2.118889	1.428571	1.145019	0.964002	0.760949	0.672995	0.230769	0.080247	0.055377	0.039021	0.026159	0.017422	0.012446	0.010255	0.008095	0.006867	0.479792	52,470	120.1771	236.763	147.67601	28	33	125	0	70	0	92	0	106	0	0	0	4	8,283.3574	8,294.0293	8,281.4863	10,647.401	11,299.102	1.704267	1.702118	1.704477	1.332634	1.257808	18	9	1	1.505617	35.553467	23.448765	21.084211	16.920231	13.713325	9.164244	35.553467	23.448765	21.084211	16.920231	13.713325	8.908501	0.725581	0.450938	0.292836	0.183916	0.121357	0.076797	5.300251	522.43463	41.635494	20.368063	16.618382	17.306824	0.577187	0.336575	0.182675	0.097538	121.08334	0	0	1	3	0	0	0	0	0	49	52	23	23	4	4	1	1	42	-19	0.469388	-1.652174	0.173913	894.83649	1.780932	893.0556	100.64436	114.06207	130.67935	9.751966	7.938765	16.425537	0	0	35.550434	479.78403	28.171394	60.594009	43.034393	0	0	85.120789	55.432873	293.02811	233.14801	39.514297	7.98017	24.148668	0	24.663788	352	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of rolapitant. It is a conjugate acid of a rolapitant." }
s1ccnc1-c1cc(ccc1F)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_353	1	null	8.21467	597.76367	2.8356	6	3	12	42	0	3	5	138.42	94.167999	159.655	71.950996	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	1	0	0	0	4	0	8	0	0	7	3	0	1	7	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	1	1	0	0	0	19.5238	0	22.544399	0	0	24.9725	4.7105	0	1.3477	14.8457	0	3.5359	0	0	5.4968	6.0052	0	0	0	13.1765	0	0	18.3379	17.332701	18.004601	0	0	0	18.087601	2.3015	0	0	0	4.881	0	2.818	0	0	3.5675	1.5702	0	1.3477	2.1208	0	1.7679	0	0	5.4968	6.0052	0	0	0	6.5882	0	0	18.3379	17.332701	9.0023	0	0	0	18.087601	2.3015	0	0	0	226	543.44446	264	515.66669	64	30.106562	1.894737	2.047916	0.182251	6,428	7.465737	37.135666	32	3.052301	0.204347	12,237.058	190.5834	239.63068	91.5	27,668	42,095.668	48.904762	15	29,139	66,713.336	306.09525	213	3,910	190	53.053654	6.613909	2.20044	1,232	571	13.595238	1.824263	24.860306	14.699191	12.92598	7.606443	5.992038	4.044312	0.591912	0.319548	0.192925	0.093907	0.055482	0.030873	5,505.1523	435.00107	6.02708	4,200	0.958643	11.5	4.444445	3.465278	2.804444	1.441111	1.377143	0.936614	0.788612	0.611566	0.464653	0.25	0.068376	0.054145	0.041242	0.020886	0.021518	0.013979	0.01177	0.008994	0.00704	0.49091	34,170	102.29771	190.5834	130.53284	22.694445	45	106	31	33	0	42	40	40	0	4	0	0	5,539.7319	5,587.6943	5,539.0024	6,758.4668	7,046.1646	1.412384	1.401685	1.412471	1.167404	1.121774	17	9	0.888889	1.223999	30.260756	20.492682	20.017698	14.895629	12.384721	10.151504	29.907202	20.038557	19.434397	14.229735	11.518933	9.002014	0.712076	0.435621	0.290066	0.175676	0.110759	0.071445	4.974163	432.79483	33.79443	15.826229	15.533543	12.734247	0.589569	0.323713	0.177245	0.101126	94.166664	0	1	1	3	0	0	0	0	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	39.497169	45.445873	289.99054	160.76544	44.084885	7.407086	16.168497	0	24.663788	353	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a panobinostat." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)C1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_354	1	null	8.20066	605.81049	3.2265	6	3	11	43	0	4	6	138.42	88.834	166.72411	74.938004	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	3	0	10	0	0	8	4	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	1	0	0	0	15.8719	0	29.5875	0	0	31.271799	6.3347	0	1.6331	16.1164	0	3.6369	0	0	5.6344	6.3777	0	0	0	13.6307	0	0	18.7451	18.327801	18.879601	0	0	0	0	2.6321	0	0	0	5.2906	0	2.9587	0	0	3.909	1.5837	0	1.6331	2.6861	0	1.8184	0	0	5.6344	6.3777	0	0	0	6.8154	0	0	18.7451	18.327801	9.4398	0	0	0	0	2.6321	0	0	0	236	503.44446	277	510.66666	64	32.186005	1.984615	2.113852	0.176265	6,784	7.512735	37.817093	35	3.014484	0.200085	1,710.5873	198.1828	246.63303	92	29,921	42,372	50.24662	15	32,338	64,250	315.53488	217	4,237	204	44.633553	6.166219	2.094237	1,287	584	13.581395	1.769605	25.551256	15.764366	13.821882	8.447154	6.31686	4.50552	0.594215	0.328424	0.197455	0.098223	0.057426	0.032649	5,798.0239	553.97546	5.840066	21,000	0.985273	11	4.444445	3.055556	2.713333	1.336667	1.378776	0.859375	0.705743	0.60125	0.455054	0.229167	0.065359	0.047743	0.039902	0.019372	0.020276	0.012104	0.010082	0.008351	0.006234	0.452356	36,036	106.1498	198.1828	133.1107	21.944445	45	106	31	0	0	42	40	0	0	0	0	0	5,896.5596	5,945.2607	5,897.3086	7,144.834	7,430.1855	1.263624	1.254542	1.263461	1.044615	1.004565	17	9	0.888889	1.10346	30.382076	21.116472	20.618168	15.821311	12.529076	10.732323	30.028522	20.662348	20.034864	15.140125	11.709703	9.116427	0.698338	0.430466	0.286212	0.176048	0.110469	0.071222	5.146967	455.21741	33.402859	15.599259	16.756355	12.117671	0.592553	0.328718	0.179053	0.101928	88.833336	0	1	2	3	0	0	0	0	0	43	48	29	31	6	4	0.666667	1.5	58	-27	0.674419	-1.862069	0.137931	758.49768	1.780932	756.71674	90.402336	47.399673	133.07764	38.974442	9.895092	0	0	0	7.407086	431.34143	38.175629	17.938335	25.662537	0	15.935058	56.657166	45.764599	327.96393	149.61272	32.548347	7.407086	16.168497	0	24.663788	354	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of esomeprazole, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an esomeprazole." }
Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#CC)c1cc(ncc1)C(F)F	BACE_355	1	null	8.187756	468.4725	5.2479	3	0	4	35	0	1	5	64.160004	89.252998	121.1598	60.886002	1	0	0	0	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	13	1	2	1	9	0	1	0	1	0	0	0	0	1	2	0	0	0	0	0	0	0	0	3	0	0	0	0	3.5708	0	0	0	0	39.444801	-2.0678	8.3881	0.9415	12.0647	0	-0.4931	0	9.2416	0	0	0	0	6.332	10.9043	0	0	0	0	0	0	0	0	49.8438	0	0	0	0	3.5708	0	0	0	0	3.0342	-2.0678	4.194	0.9415	1.3405	0	-0.4931	0	9.2416	0	0	0	0	6.332	5.4522	0	0	0	0	0	0	0	0	16.614599	0	0	0	0	192	566	235	548	65	25.94768	1.953488	2.098793	0.196314	3,400	5.714286	31.172163	29	2.842654	0.186986	717.59949	158.15042	183.6357	76.5	14,742	26,754	33.795918	13	15,414	50,173	194.28572	126	2,390	183	49.793022	6.870413	4.109692	836	385	11	1.485714	18.635788	10.817629	8.058024	5.991398	4.404764	2.719979	0.532451	0.277375	0.141369	0.073066	0.03898	0.01971	2,615.5173	245.84064	3.58464	6,264	0.832125	7.5	4.888889	3.701389	2.238333	1.681111	1.1961	0.843821	0.515511	0.355633	0.197635	0.192308	0.08577	0.056944	0.03244	0.024364	0.01759	0.01361	0.009914	0.008674	0.006588	0.441613	14,078	89.271706	158.15042	105.83013	18.75	40	0	0	82	0	0	0	0	0	0	0	20	2,635.0476	2,637.6931	2,631.6267	2,955.5347	3,067.6313	1.819814	1.818394	1.821485	1.657068	1.609735	14	7	1	1.419075	24.578775	16.934727	15.458432	13.398676	11.767082	8.535514	24.578775	16.934727	15.458432	13.398676	11.767082	8.335529	0.702251	0.434224	0.271201	0.163398	0.104133	0.062673	4.233222	368.13263	26.431427	11.285819	8.151739	8.522865	0.584236	0.357693	0.20799	0.120794	89.25	0	0	1	4	0	0	0	0	0	35	39	27	28	5	4	0.8	1.25	52	-24	0.771429	-1.777778	0.148148	486.73566	28.375778	458.35989	21.994814	83.99131	78.293121	32.765686	25.383139	5.680174	41.025097	28.375778	17.775217	151.45134	0	41.443398	53.81216	0	14.038015	42.899986	59.290592	71.707947	156.60335	42.642418	0	0	4.2978	0	355	3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]isoindol-1-amine	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, cyano, trifluoromethyl, and 4-(p-cyanophenyl)-4-methylpiperazin-1-yl groups, respectively. It is an organofluorine compound, a N-arylpiperazine, a member of pyrazoles, a nitrile and a member of cyclopropanes." }
Fc1cc(F)ccc1CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_356	1	null	8.187087	502.61639	3.1063	4	3	9	36	0	3	4	88.059998	86.667999	132.58659	59.283001	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	4	0	7	0	0	5	3	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	2	0	0	0	0	19.372601	0	20.2017	0	0	16.768101	4.3294	0	1.2952	11.0227	0	3.4762	0	0	5.3591	5.691	0	0	0	7.2767	0	0	17.7083	16.3382	9.6227	0	0	0	34.9081	0	0	0	0	4.8432	0	2.886	0	0	3.3536	1.4431	0	1.2952	1.8371	0	1.7381	0	0	5.3591	5.691	0	0	0	7.2767	0	0	17.7083	16.3382	9.6227	0	0	0	17.4541	0	0	0	0	194	493	225	457	55	24.849066	1.815126	1.994218	0.200606	4,219	6.696826	32.738949	28	2.936491	0.214829	21,987.152	153.20937	195.77641	79.5	17,891	28,882	38.200619	14	18,427	47,120	234.38889	165	2,498	168	54.23457	6.276711	2.357162	967	455	12.638889	1.643519	21.612753	12.832731	11.710253	6.679111	5.445757	3.603073	0.600354	0.329044	0.201901	0.099688	0.058557	0.033674	3,589.4238	249.55186	5.57007	840	0.987133	11.5	4	3.1875	2.724444	1.291667	1.337959	0.789931	0.677501	0.50125	0.433731	0.294872	0.071429	0.057955	0.048651	0.022661	0.024777	0.014362	0.013827	0.010025	0.008852	0.558557	20,427	85.516342	153.20937	106.53349	20.25	16	45	0	52	0	22	0	54	0	0	0	4	3,703.7678	3,707.676	3,701.7874	4,489.6685	4,712.873	1.575085	1.573544	1.575622	1.305679	1.24708	16	8	1	1.38765	26.087212	16.928072	17.225231	11.723875	10.372246	7.73082	26.087212	16.928072	17.225231	11.723875	9.908858	7.73082	0.724645	0.434053	0.296987	0.174983	0.111335	0.072251	4.460536	346.24564	28.879349	12.82341	12.532698	10.286992	0.599636	0.315048	0.169516	0.100622	86.666664	0	1	0	3	0	0	0	0	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	36.865875	308.513	84.453911	40.115906	15.387257	8.188327	0	24.663788	356	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)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_358	1	null	8.161151	502.61639	3.1063	4	3	9	36	0	3	4	88.059998	86.667999	132.58659	59.283001	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	4	0	7	0	0	5	3	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	2	0	0	0	0	19.381701	0	20.295099	0	0	16.665001	4.3884	0	1.3064	11.1635	0	3.4793	0	0	5.366	5.7101	0	0	0	7.2783	0	0	17.7194	16.3452	9.6243	0	0	0	34.5961	0	0	0	0	4.8454	0	2.8993	0	0	3.333	1.4628	0	1.3064	1.8606	0	1.7397	0	0	5.366	5.7101	0	0	0	7.2783	0	0	17.7194	16.3452	9.6243	0	0	0	17.298	0	0	0	0	194	493	224	456	54	24.849066	1.815126	1.994218	0.200606	4,219	6.696826	32.734077	28	2.859445	0.214665	21,985.559	153.0881	195.78572	79.5	17,890	28,881	38.200619	14	18,427	47,120	234.38889	165	2,498	140	53.884426	5.707196	2.351114	924	436	12.111111	1.623457	21.612753	12.826748	11.752218	6.602129	5.504342	3.56671	0.600354	0.328891	0.202624	0.100032	0.058557	0.033969	3,598.7571	250.20076	5.58533	840	0.986673	12	3.333333	3.5625	2.564445	1.236111	1.298775	0.890625	0.578735	0.51	0.37588	0.307692	0.059524	0.065972	0.04499	0.022073	0.024051	0.015904	0.011348	0.010851	0.007671	0.562406	20,399	85.425255	153.0881	106.43246	20.25	16	45	0	52	0	22	0	54	0	0	0	4	3,703.7678	3,707.676	3,701.7874	4,489.6685	4,712.873	1.574679	1.57314	1.575213	1.30546	1.246894	15	8	0.875	1.387076	26.087212	16.911236	17.353119	11.421453	10.639364	7.52482	26.087212	16.911236	17.353119	11.421453	10.175976	7.52482	0.724645	0.433621	0.299192	0.173052	0.113066	0.071665	4.46334	345.89444	28.879349	12.82341	13.002202	10.286992	0.598578	0.308915	0.172003	0.098449	86.666664	0	1	0	3	0	0	0	0	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	30.917171	45.445873	308.513	84.453911	40.115906	15.387257	8.188327	0	24.663788	358	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." }
s1cc(nc1)-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_359	1	null	8.161151	579.77319	2.6519	6	3	12	41	0	3	5	138.42	86.500999	159.5894	72.042	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	4	0	8	0	0	8	3	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	1	0	0	0	19.659	0	23.134399	0	0	31.039301	5.0528	0	1.4438	16.0084	0	3.6117	0	0	5.5751	6.1288	0	0	0	13.516	0	0	18.441401	17.4175	18.1113	0	0	0	0	2.5167	0	0	0	4.9147	0	2.8918	0	0	3.8799	1.6843	0	1.4438	2.6681	0	1.8059	0	0	5.5751	6.1288	0	0	0	6.758	0	0	18.441401	17.4175	9.0557	0	0	0	0	2.5167	0	0	0	220	487.44446	256	483	61	29.701097	1.921875	2.063528	0.183491	6,057	7.386585	36.482201	31	3.039611	0.207251	5,329.4448	183.49689	232.45326	88	26,162	37,919.332	47.840572	14	27,636	57,514.332	295.46341	206	3,668	192	41.151711	5.563661	2.103623	1,201	555	13.536586	1.814396	24.55969	14.580462	12.848585	7.568011	5.985009	3.999115	0.599017	0.32401	0.197671	0.097026	0.057548	0.031993	5,201.2808	420.56161	5.967331	4,200	0.972031	11	4	3.152778	2.543333	1.305556	1.297143	0.849809	0.714538	0.580316	0.423432	0.244444	0.063492	0.051685	0.039128	0.019781	0.02059	0.013074	0.011165	0.008928	0.006616	0.472287	31,910	99.127815	183.49689	127.66147	21.444445	45	106	34	0	0	42	44	0	0	0	0	0	5,265.7617	5,285.0889	5,266.4409	6,348.5161	6,612.7988	1.389558	1.385209	1.389379	1.158176	1.112792	17	9	0.888889	1.213804	29.390512	20.127872	19.404781	14.262136	11.989372	9.657243	29.036959	19.627872	18.906891	13.747616	11.218113	8.559303	0.708219	0.436175	0.290875	0.176251	0.112181	0.071328	4.946498	416.74887	32.880268	15.671183	15.871802	12.567626	0.586382	0.319768	0.176178	0.099731	86.5	0	1	1	3	0	0	0	0	0	41	45	24	26	5	3	0.6	1.666667	49	-23	0.585366	-1.916667	0.125	739.39679	1.780932	737.61591	93.216339	57.120258	129.98073	28.052547	9.895092	0	4.298225	0	7.407086	409.42654	38.175629	24.717337	18.883535	0	15.935058	56.657166	36.865875	279.06863	185.5464	35.307796	7.407086	16.168497	0	24.663788	359	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ethyl sulfide, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an ethyl sulfide." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C	BACE_360	1	null	8.154902	567.64349	0.9782	3	3	11	39	0	3	4	116.63	106.502	137.4101	63.639999	1	0	1	0	0	1	1	0	1	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	1	0	0	1	0	2	0	7	0	0	8	2	0	1	4	2	1	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	3	0	0	1	0	8.4048	0	13.4014	0	0	29.541	1.8605	0	1.0199	8.8846	4.462	-3.4392	0	0	4.3249	5.7832	0	0	0	0	3.0605	3.7765	17.245501	51.665199	0	0	0	0	48.700199	0	0	-2.816	0	4.2024	0	1.9145	0	0	3.6926	0.9303	0	1.0199	2.2212	2.231	-3.4392	0	0	4.3249	5.7832	0	0	0	0	3.0605	3.7765	17.245501	17.221701	0	0	0	0	16.2334	0	0	-2.816	0	208	603.02368	244	474.92307	67	26.640825	1.8	1.980003	0.193743	5,114	6.901485	34.802189	29	2.908397	0.20398	78,840.32	174.49084	216.39651	87.166664	21,510	37,835.383	44.006573	15	22,020	67,593.461	262.25641	182	3,130	195	74.550041	6.554548	5.531611	1,009	477	12.230769	1.877712	22.207987	13.51853	10.667487	7.776977	5.227528	3.697797	0.569436	0.32187	0.172056	0.099705	0.053342	0.028889	4,348.3159	279.89835	5.206503	1,140	0.965609	10.5	5.111111	3.354167	3.025556	1.864722	1.39678	0.755244	0.57546	0.663133	0.501386	0.25	0.082437	0.050062	0.046547	0.029136	0.022529	0.012587	0.010463	0.011634	0.008356	0.515396	25,403	95.406891	174.49084	125.05067	23.027779	37	90	20	117	0	41	17	141	0	42	0	6	4,166.9614	4,270.3149	4,163.6123	5,512.8423	5,776.0635	1.776425	1.735243	1.777294	1.363259	1.305002	15	8	0.875	1.445583	28.621668	19.213112	19.460077	15.051451	11.397032	9.367965	28.371668	18.391996	18.113115	13.933745	10.625154	8.33408	0.727479	0.437905	0.292147	0.178638	0.10842	0.067757	4.579067	393.19186	32.241833	13.744433	11.155983	11.362711	0.596734	0.330842	0.167036	0.099646	106.05556	0	0	1	2	1	0	0	0	0	39	42	19	24	4	-1	-0.25	-4	49	-25	0.487179	-2.631579	-0.052632	658.68561	23.695816	634.98981	67.296051	76.928642	113.07536	32.836781	63.360886	4.684363	4.298225	0	0	296.20532	18.118513	17.938335	6.779002	87.23098	0	53.205711	30.781153	198.98151	185.67715	17.478146	0.230159	15.87979	0	26.385181	360	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." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cn1)C([NH3+])(Cc1ccccc1)C)C	BACE_362	1	null	8.154902	551.65222	2.6297	4	2	9	39	0	3	4	128.53	97.002998	145.0762	69.877998	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	1	0	0	0	1	1	0	0	1	0	1	0	0	1	0	0	1	0	4	0	1	0	0	13	1	0	1	8	0	1	1	0	0	1	0	0	0	1	1	0	0	3	0	1	0	0	1	0	0	1	0	15.9439	0	2.5492	0	0	44.311699	1.0798	0	0.8611	14.1644	0	0.9828	8.3846	0	0	5.3153	0	0	0	6.4481	2.9038	0	0	49.262901	0	8.703	0	0	16.395599	0	0	-2.8671	0	3.986	0	2.5492	0	0	3.4086	1.0798	0	0.8611	1.7706	0	0.9828	8.3846	0	0	5.3153	0	0	0	6.4481	2.9038	0	0	16.421	0	8.703	0	0	16.395599	0	0	-2.8671	0	208	557.02368	242	491.76923	62	26.640825	1.8	1.980003	0.193743	5,311	7.167341	35.130203	29	3.238005	0.213526	107,067.23	171.71271	217.79297	84.166664	22,463	37,091.23	49.086128	15	23,197	62,805.23	272.35898	187	3,329	216	56.509872	6.265962	5.329197	1,175	555	14.230769	2.106509	22.60961	13.022803	10.735538	6.984598	4.24724	2.455279	0.579734	0.310067	0.173154	0.091903	0.047722	0.023608	4,428	285.02756	5.181309	1,080	0.9302	11.5	5.777778	2.652778	2.771667	2.034722	1.189478	0.980974	0.8292	0.515941	0.40333	0.27381	0.09319	0.042787	0.046194	0.033356	0.0183	0.01635	0.014807	0.009213	0.00761	0.548006	27,690	93.98336	171.71271	123.89743	21.527779	37	90	22	44	0	36	14	46	0	12	0	0	4,047.9971	4,155.3301	4,047.2864	5,347.6885	5,539.2339	1.82886	1.78528	1.828983	1.391432	1.342229	19	10	0.9	1.394273	28.621668	19.224693	19.729748	14.888597	10.652863	7.678595	28.371668	18.330355	18.319065	14.087732	10.231268	7.000992	0.727479	0.436437	0.295469	0.185365	0.114958	0.070717	4.667049	385.25241	32.35701	13.821446	13.093004	11.467196	0.603419	0.335428	0.159162	0.090737	96.555557	0	0	1	3	0	0	0	0	0	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	647.12213	7.06141	640.06073	59.474869	97.65374	133.68456	19.683434	9.606385	10.364537	5.371893	0	17.775217	293.50751	15.822949	17.938335	33.995987	33.175568	0	60.059982	68.803947	179.20445	170.62822	15.946196	-0.164498	14.715326	0	36.995682	362	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1	BACE_363	1	null	8.154902	606.57391	2.9077	5	3	11	40	0	4	3	140.64	131.50101	127.0975	55.391998	1	0	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	1	0	0	1	1	1	1	0	0	1	0	0	1	0	3	0	5	0	0	3	4	0	0	6	0	3	0	1	1	0	0	0	0	1	0	0	1	2	1	1	0	0	7	0	0	1	0	14.5801	0	9.3465	0	0	8.6475	-1.1357	0	0	5.3838	0	-9.0955	0	8.5791	4.4779	0	0	0	0	6.1515	0	0	17.1073	34.554798	5.9354	7.8635	0	0	108.492	0	0	-2.7878	0	4.86	0	1.8693	0	0	2.8825	-0.2839	0	0	0.8973	0	-3.0318	0	8.5791	4.4779	0	0	0	0	6.1515	0	0	17.1073	17.277399	5.9354	7.8635	0	0	15.4989	0	0	-2.7878	0	216	785.02368	247	564.46155	62	24.849066	1.643836	1.86121	0.200606	5,871	7.526923	35.933189	31	3.124093	0.221263	17,203,892	176.8158	226.46071	95.666664	23,951	47,901	50.705002	18	23,847	91,875	293.54999	208	3,422	218	114.64452	6.413318	7.115375	1,165	570	14.25	2.55	22.111965	12.853839	12.016297	6.936148	5.19684	3.200879	0.552799	0.306044	0.182065	0.095016	0.056487	0.031692	5,037.3335	213.47513	6.377605	180	0.918131	16	5.333334	5.006945	3	2.073333	1.626168	0.991319	0.837766	0.53125	0.717788	0.380952	0.080808	0.080757	0.045455	0.033441	0.024639	0.015489	0.016755	0.010625	0.013543	0.688922	32,721	96.109253	176.8158	127.26227	27.277779	24	97	17	208	0	70	20	339	0	67	0	90	4,868.0698	4,976.2681	4,859.3657	6,730.3774	7,149.3174	1.948948	1.902837	1.951495	1.444816	1.372945	18	9	1	1.619494	30.508783	18.997169	21.815159	13.675692	11.607474	8.414193	30.258783	18.143616	20.528927	12.860917	10.577445	7.102567	0.75647	0.431991	0.311044	0.176177	0.114972	0.073985	4.558529	391.89029	34.577026	12.983131	13.957231	11.222952	0.622083	0.312812	0.159105	0.084194	131.05556	0	0	1	2	0	0	0	0	0	40	42	17	17	3	3	1	1	31	-14	0.425	-1.647059	0.176471	661.60828	12.586343	649.02191	54.331882	46.05542	98.59108	20.557377	110.75709	15.429726	10.360045	0	17.775217	287.75043	38.976807	12.853045	51.570648	108.11083	0	42.788979	16.707212	186.65639	119.80984	46.858681	0	8.188327	0.980913	28.106575	363	None	{ "generated_text": "The molecule is a sulfonium compound that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agent. It is a sulfonium compound, a tertiary alcohol, a trifluorobenzene and an organic sulfide." }
S1(=O)CC(Cc2cc(OC(CO)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_364	1	null	8.154902	547.62567	2.3147	3	4	10	37	0	5	3	128.60001	105.056	135.29559	59.443001	1	0	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	3	0	5	0	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	2	1	1	0	0	0	4	0	1	0	0	15.0176	0	9.55	0	0	23.000601	2.6934	0	0	9.7462	0	-2.435	0	9.0798	5.0615	0	0	0	0	0	0	0	31.075399	17.5877	7.2653	0	0	0	66.6446	0	0.0819	0	0	5.0059	0	1.91	0	0	3.8334	0.6734	0	0	1.6244	0	-1.2175	0	9.0798	5.0615	0	0	0	0	0	0	0	15.5377	17.5877	7.2653	0	0	0	16.6612	0	0.0819	0	0	194	577.1322	224	453.63635	60	23.868237	1.707692	1.906154	0.204687	4,802	7.21021	33.797977	26	3.09106	0.229052	380,232.13	156.87267	204.97758	84.333336	19,725	35,009.273	44.204529	15	19,737	59,976.363	259.56757	185	2,759	165	77.591637	6.447426	6.122445	1,027	500	13.513514	2.309715	21.18652	12.233179	10.775912	6.773591	4.622658	2.837319	0.572609	0.313671	0.185792	0.098168	0.055695	0.032242	4,081	186.60686	6.197067	216	0.941014	12	5.111111	3.5	2.568889	1.666667	1.161633	0.835069	0.678508	0.50125	0.367616	0.307692	0.088123	0.058333	0.046707	0.030303	0.02038	0.015183	0.014436	0.010897	0.008753	0.592054	25,672	86.936523	156.87267	116.60982	22.861111	9	52	11	62	0	44	22	110	0	37	0	27	4,008.1221	4,079.5508	4,003.7314	5,328.6787	5,615.1597	1.877429	1.841576	1.878892	1.445985	1.382913	17	9	0.888889	1.572192	27.831917	17.880833	18.293583	13.478989	10.68545	7.502324	27.543242	17.183908	17.505295	12.77387	9.798823	6.755286	0.744412	0.440613	0.301815	0.185129	0.118058	0.076765	4.431992	347.1543	31.787863	13.284756	11.72336	11.413351	0.605598	0.33616	0.160255	0.086888	104.75926	0	0	0	3	0	0	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	656.0708	1.780932	654.28986	64.732719	90.061623	78.00988	9.751966	61.994183	15.429726	0	0	17.775217	318.31549	44.809891	12.853045	34.672932	54.055416	0	56.657166	35.376312	179.5428	160.84634	33.514153	0.980913	16.376654	0	26.385181	364	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of isoquinoline sulfate; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an isoquinoline sulfate." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@@H](OC)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_365	1	null	8.142668	593.7998	3.1143	6	3	12	42	1	4	5	138.42	88.334	163.9319	73.876999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	5	0	7	0	0	8	4	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	1	0	0	0	24.2596	0	21.564699	0	0	31.186199	6.1966	0	1.5734	16.0616	0	3.6293	0	0	5.619	6.317	0	0	0	13.6029	0	0	18.6765	18.142099	18.631599	0	0	0	0	2.6241	0	0	0	4.8519	0	3.0807	0	0	3.8983	1.5491	0	1.5734	2.6769	0	1.8146	0	0	5.619	6.317	0	0	0	6.8015	0	0	18.6765	18.142099	9.3158	0	0	0	0	2.6241	0	0	0	226	493.44446	264	493.66666	64	30.106562	1.894737	2.047916	0.182251	6,402	7.43554	37.120396	32	3.021725	0.203123	16,831.451	190.57248	239.44707	90	27,574	39,701.668	48.714287	15	29,055	59,729.332	304.85715	211	3,942	198	42.584404	5.894969	2.114928	1,228	569	13.547619	1.781179	25.429935	15.053041	13.198152	7.947815	5.997203	4.058375	0.605475	0.32724	0.196987	0.098121	0.057116	0.031956	5,521.6523	436.30487	5.896851	4,200	0.98172	11.5	4.666667	3.152778	2.623333	1.416667	1.419592	0.881059	0.760141	0.655941	0.515766	0.25	0.071795	0.049262	0.039747	0.020833	0.021509	0.012957	0.011345	0.009506	0.007475	0.486955	33,787	102.22503	190.57248	129.57506	21.944445	45	106	31	0	0	42	40	0	0	0	0	0	5,547.1606	5,594.4653	5,547.8667	6,728.1357	6,995.9468	1.411849	1.401365	1.411669	1.169388	1.125225	17	9	0.888889	1.229467	30.260756	20.492682	19.959164	15.232099	12.022227	9.766377	29.907202	20.038557	19.37586	14.550912	11.202855	8.642062	0.712076	0.435621	0.289192	0.179641	0.110919	0.070837	4.977063	432.42389	33.851601	15.866296	15.573553	12.788084	0.592262	0.329294	0.171042	0.096642	88.333336	0	1	1	3	0	0	0	0	0	42	46	24	26	5	3	0.6	1.666667	49	-23	0.571429	-1.916667	0.125	765.76105	1.780932	763.9801	97.665703	47.399673	133.07764	38.974442	9.895092	0	0	0	7.407086	431.34143	38.175629	17.938335	25.662537	0	15.935058	56.657166	47.1716	322.86285	160.57014	32.548347	7.407086	16.168497	0	24.663788	365	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ecgonone methyl ester." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_366	1	null	8.130768	593.68402	4.922	4	3	13	43	0	2	4	100.41	106.336	158.343	74.314003	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	1	0	0	0	1	0	0	0	0	3	0	6	0	0	12	2	0	2	6	2	0	0	0	1	1	0	0	0	0	1	1	1	2	1	0	0	0	2	0	0	0	0	12.8482	0	15.7743	0	0	40.419399	1.7913	0	2.1572	9.0801	3.8812	0	0	0	4.8759	5.7413	0	0	0	0	3.854	3.1599	17.5935	35.722801	8.0042	0	0	0	35.139999	0	0	0	0	4.2827	0	2.6291	0	0	3.3683	0.8956	0	1.0786	1.5133	1.9406	0	0	0	4.8759	5.7413	0	0	0	0	3.854	3.1599	17.5935	17.861401	8.0042	0	0	0	17.57	0	0	0	0	218	619	253	575	67	29.936663	1.856115	2.006118	0.182767	6,989	7.739757	38.008575	26	3.291603	0.207196	32,376.318	193.77663	247.74301	95	29,253	48,919	57.928612	14	30,021	83,060	325.06976	217	4,647	263	64.794632	6.708543	2.409325	1,365	650	15.116279	2.036777	24.72521	14.437903	10.696763	7.417548	4.961188	3.057403	0.575005	0.313867	0.16979	0.091575	0.049121	0.026819	6,208.1841	363.66766	5.765099	1,044	0.941602	9	4.444445	3.826389	2.552778	1.580278	1.24585	0.816043	0.746063	0.472199	0.476694	0.195652	0.070547	0.05711	0.038101	0.023944	0.018056	0.011658	0.010813	0.006843	0.007115	0.432723	38,500	102.58803	193.77663	130.84329	24.5	34	102	0	72	0	54	0	80	0	0	0	4	5,812.5713	5,820.9321	5,810.7783	7,643.4097	8,149.8809	1.678003	1.675717	1.678313	1.291653	1.214992	20	10	1	1.399895	30.932146	20.693111	18.361544	14.968009	12.017724	8.403913	30.932146	20.693111	18.361544	14.968009	12.017724	8.166913	0.719352	0.44985	0.291453	0.18479	0.118987	0.074926	5.026902	430.63745	35.731346	17.702934	14.892566	14.710459	0.57309	0.333565	0.18037	0.100589	106.33334	0	0	1	3	0	0	0	0	0	43	46	21	23	4	2	0.5	2	44	-21	0.488372	-2	0.095238	752.98578	1.780932	751.20483	77.625069	111.01847	97.218269	21.378819	9.047772	16.425537	4.298225	0	35.550434	380.42316	28.171394	35.318058	43.034393	0	0	57.655075	66.477661	208.22612	228.52637	35.014828	0	15.87979	0	34.682064	366	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(c1)C(=O)NC(COC\C=C/CCN(C)C2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C	BACE_367	1	null	8.124939	587.75061	0.7136	5	3	8	41	0	3	3	141.24001	99.584999	159.4688	69.470001	1	0	1	0	1	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	1	0	5	0	6	0	2	7	3	0	2	5	0	0	0	0	1	1	0	0	0	0	2	0	1	4	1	0	0	0	0	0	0	1	0	21.289101	0	15.3055	0	8.6585	27.3589	4.5515	0	2.2309	11.5694	0	0	0	0	5.1579	5.8982	0	0	0	0	6.7684	0	17.855301	68.793503	9.7645	0	0	0	0	0	0	-2.8428	0	4.2578	0	2.5509	0	4.3293	3.9084	1.5172	0	1.1154	2.3139	0	0	0	0	5.1579	5.8982	0	0	0	0	3.3842	0	17.855301	17.1984	9.7645	0	0	0	0	0	0	-2.8428	0	206	529.02368	235	431.76923	66	27.046291	1.763441	1.934146	0.192285	6,041	7.367073	36.469517	24	3.088392	0.208435	255,385.53	183.09181	232.34225	88.666664	24,887	38,699.617	47.562164	14	25,108	60,171	294.68292	210	3,472	225	63.41293	6.454085	5.360622	1,165	565	13.780488	2.110648	24.838182	14.507529	11.535924	7.572209	4.62172	2.848797	0.605809	0.337384	0.192265	0.10517	0.055683	0.030965	4,782.7134	197.85701	5.505971	516	1.012153	10	5.333334	2.9375	2.275556	2.076389	1.506123	0.90625	0.749071	0.541566	0.296808	0.232558	0.088889	0.044508	0.034478	0.029245	0.020082	0.011619	0.01189	0.010029	0.005936	0.483297	32,233	97.699196	183.09181	131.01541	23.277779	39	141	23	0	0	107	32	0	0	0	0	0	4,964.1787	5,078.7793	4,965.0698	6,644.98	6,932.9634	2.019561	1.979535	2.019194	1.51653	1.450462	17	9	0.888889	1.669433	30.406126	20.256437	19.652229	14.88804	10.485953	7.542393	30.156126	19.362101	18.241545	14.087176	10.064359	7.250873	0.735515	0.450281	0.304026	0.195655	0.121257	0.078814	4.697219	399.3757	35.973248	17.263882	13.574792	15.147265	0.588705	0.329952	0.153226	0.084243	99.138885	0	0	0	2	0	0	0	1	0	41	43	24	25	3	2	0.666667	1.5	48	-23	0.585366	-1.916667	0.083333	772.18469	1.780932	770.40375	99.279579	94.683228	137.94724	0	10.007607	4.684363	0	0	0	425.58267	28.423664	35.876671	7.48396	33.175568	0	55.228733	60.633556	260.73581	218.50703	23.884638	0	23.571255	0	24.663788	367	None	{ "generated_text": "The molecule is an organic cation resulting from the protonation of the secondary amino group of azumolene. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an azumolene." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]CCC)Cc1ccccc1)C	BACE_369	1	null	8.096911	513.67212	1.5178	3	3	10	36	1	3	4	116.63	83.251999	138.70461	63.912998	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	3	0	7	0	0	8	2	0	1	4	2	0	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	1	0	13.5188	0	18.523199	0	0	30.7931	2.6865	0	1.2465	9.3785	4.7168	0	0	0	5.2375	6.0653	0	0	0	0	3.186	4.0717	17.6045	52.047501	0	0	0	0	0	0	0	-2.7016	0	4.5063	0	2.6462	0	0	3.8491	1.3432	0	1.2465	2.3446	2.3584	0	0	0	5.2375	6.0653	0	0	0	0	3.186	4.0717	17.6045	17.349199	0	0	0	0	0	0	0	-2.7016	0	190	441.02368	226	384.92307	64	25.254532	1.854077	2.016805	0.19899	3,989	6.331746	32.415901	26	2.839639	0.202214	7,020.2607	157.56239	193.72066	76.666664	16,896	25,104.924	36.290123	13	17,349	38,010.539	221.61111	155	2,398	182	48.494766	6.569385	5.261834	875	411	11.416667	1.671296	21.574093	13.305136	10.289335	7.649026	5.214325	3.694236	0.59928	0.341157	0.183738	0.101987	0.054888	0.029554	3,300.6157	229.47272	4.64317	1,140	1.023472	8	4.666667	3.104167	2.865556	1.809167	1.233515	0.630244	0.526077	0.503133	0.369154	0.205128	0.083333	0.048503	0.046219	0.029658	0.020907	0.011671	0.010736	0.009865	0.007691	0.466021	18,224	87.867607	157.56239	115.92199	19.277779	36	92	22	0	0	41	17	0	0	0	0	0	3,188.6177	3,280.3455	3,189.0881	4,146.4429	4,288.104	1.848692	1.799177	1.848423	1.432879	1.384516	14	7	1	1.474541	26.121668	18.066666	17.149416	14.478228	10.991702	9.065133	25.871668	17.24555	15.802455	13.360522	10.219825	8.031249	0.718657	0.442194	0.282187	0.17814	0.107577	0.066927	4.367147	356.74515	29.481894	13.236393	9.58437	10.839831	0.583036	0.343862	0.178524	0.107819	82.805557	0	0	1	2	1	0	0	0	0	36	39	19	24	4	-1	-0.25	-4	49	-25	0.527778	-2.631579	-0.052632	646.08685	13.409775	632.67712	77.601776	76.928642	113.07536	22.550739	6.659215	0	0	0	0	349.27115	18.118513	17.938335	6.779002	33.175568	0	53.205711	45.53624	258.45309	154.62854	17.708305	0	15.87979	0	24.663788	369	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C	BACE_370	1	null	8.096911	577.71429	2.5322	4	3	11	41	0	3	5	125.86	95.085999	154.9337	73.804001	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	1	0	3	0	5	0	0	12	2	0	1	6	2	0	0	0	1	1	0	0	0	0	1	1	1	3	1	0	0	0	0	0	0	1	0	12.1684	0	11.8481	0	0	45.431801	2.4341	0	1.162	14.092	4.4452	0	0	0	5.0241	5.9992	0	0	0	0	2.9847	3.4	17.7563	51.238701	8.048	0	0	0	0	0	0	-2.8606	0	4.0561	0	2.3696	0	0	3.786	1.2171	0	1.162	2.3487	2.2226	0	0	0	5.0241	5.9992	0	0	0	0	2.9847	3.4	17.7563	17.079599	8.048	0	0	0	0	0	0	-2.8606	0	220	537.02368	262	478.92307	70	29.531199	1.899614	2.054994	0.184018	6,021	7.342683	36.467312	31	3.102562	0.2071	11,444.587	186.00333	232.16974	87.666664	26,036	40,377.23	48.529446	15	27,530	65,961.305	293.70731	202	3,760	241	52.553196	6.70786	5.341295	1,211	558	13.609756	2.077335	23.877529	14.385323	11.215734	8.336903	5.740491	3.803342	0.582379	0.319674	0.17255	0.095826	0.051254	0.027966	5,082.8364	410.9845	5.79896	5,796	0.959022	9.5	4.888889	3.479167	2.959445	2.090833	1.265442	0.564236	0.635684	0.584383	0.394762	0.211111	0.075214	0.049702	0.04484	0.032167	0.019773	0.009404	0.011152	0.009276	0.006266	0.462639	31,850	100.96681	186.00333	131.73428	21.777779	37	131	19	0	0	92	32	0	0	0	0	0	4,889.0479	4,970.3862	4,889.8208	6,291.9663	6,555.2856	1.498919	1.475995	1.498686	1.174793	1.12693	17	9	0.888889	1.222642	29.39769	20.516155	19.533955	16.584436	13.172856	10.056388	29.14769	19.69504	18.20993	15.466925	12.252986	8.969689	0.710919	0.437668	0.280153	0.177781	0.109402	0.068471	4.878286	423.45789	32.880268	14.728774	12.07809	11.811855	0.587079	0.348661	0.184168	0.108127	94.638885	0	0	1	4	0	0	0	0	0	41	45	24	29	5	0	0	0	58	-29	0.585366	-2.416667	0	690.29327	1.780932	688.51233	70.805931	111.24863	113.07536	20.673861	11.951725	9.749552	4.298225	0	0	348.48999	27.87048	17.938335	6.779002	33.175568	0	70.365707	47.941147	164.03026	252.76807	28.65097	0.230159	15.87979	0	24.663788	370	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1cc(ccc1)C#N)C	BACE_371	1	null	8.096911	632.79279	3.4449	5	4	13	45	0	4	4	164.59	109.918	171.632	78.586998	1	0	1	0	0	1	1	1	1	1	0	0	0	0	1	1	0	1	0	0	1	0	1	1	0	0	0	0	0	0	0	1	0	2	0	7	0	0	13	4	1	2	5	0	0	0	0	1	2	0	1	0	0	1	0	1	4	0	0	0	0	0	0	0	1	0	8.0887	0	21.674601	0	0	45.110298	6.1399	3.0489	3.0097	8.9504	0	0	0	0	5.0473	12.385	0	11.2038	0	0	2.6764	0	18.0919	69.873703	0	0	0	0	0	0	0	-3.1177	0	4.0443	0	3.0964	0	0	3.47	1.535	3.0489	1.5048	1.7901	0	0	0	0	5.0473	6.1925	0	11.2038	0	0	2.6764	0	18.0919	17.468399	0	0	0	0	0	0	0	-3.1177	0	228	571.02368	261	492.76923	69	31.205173	1.85567	2.000602	0.179014	8,114	8.19596	39.635601	27	3.387337	0.211336	47,444.313	205.52921	264.03403	96.166664	34,155	53,562.383	61.080494	14	35,360	86,201.234	360.62222	249	5,023	286	67.938606	6.580434	5.625022	1,521	722	16.044445	2.360494	26.023792	15.996207	12.350746	8.457009	5.968172	3.188983	0.578307	0.333254	0.187133	0.104408	0.059091	0.031265	7,307.3335	409.63046	6.971829	1,296	0.999763	10	4.888889	3.5	2.626667	2.006944	1.441633	0.661458	0.727891	0.55375	0.421488	0.208333	0.074074	0.050725	0.036995	0.026064	0.018723	0.009449	0.011554	0.00839	0.006484	0.444307	47,831	107.69456	205.52921	143.04765	24.527779	86	188	36	0	0	84	30	0	0	0	0	0	6,722.0654	6,850.9111	6,723.2383	8,832.4863	9,245.6719	1.634909	1.606014	1.634623	1.2479	1.190914	21	11	0.909091	1.358811	32.648766	22.439402	21.090956	16.030943	13.105679	8.478185	32.398766	21.545063	19.741278	15.29524	12.247197	7.873324	0.719973	0.448855	0.29911	0.18883	0.121259	0.077189	5.184406	453.36221	38.304337	19.041241	16.640572	16.208046	0.579312	0.328154	0.170674	0.094503	109.47222	0	0	0	4	0	0	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	790.12384	1.780932	788.3429	69.868912	128.40863	155.7149	0	23.876038	9.368727	0	0	0	402.88663	18.41943	42.655674	6.779002	52.077869	-0.87756	73.408066	77.49501	232.08513	200.53589	38.471451	0.55013	15.87979	7.98017	24.663788	371	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of aztreonam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aztreonam." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C	BACE_373	1	null	8.096911	510.64499	2.4634	6	3	9	37	0	3	5	106.52	79.167999	137.9207	61.799999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	4	0	8	0	0	5	3	0	1	6	0	2	0	0	1	1	0	0	0	1	0	0	1	1	3	0	0	0	0	0	0	0	0	19.6898	0	22.773701	0	0	20.001301	5.0391	0	1.4923	15.088	0	3.6056	0	0	5.5223	5.9854	0	0	0	7.3684	0	0	18.0455	16.6341	25.023399	0	0	0	0	0	0	0	0	4.9225	0	2.8467	0	0	4.0003	1.6797	0	1.4923	2.5147	0	1.8028	0	0	5.5223	5.9854	0	0	0	7.3684	0	0	18.0455	16.6341	8.3411	0	0	0	0	0	0	0	0	204	471	239	473	56	26.928509	1.913793	2.070515	0.192705	4,579	6.875375	33.587452	31	2.969777	0.215037	3,763.1116	159.90636	203.24132	80.5	20,042	30,223	39.716583	14	21,360	47,808	247.51352	175	2,683	159	40.809265	5.251148	2.066041	1,032	472	12.756757	1.694668	22.380426	13.440365	12.162135	7.116767	5.725612	3.874176	0.604876	0.327814	0.199379	0.09749	0.057834	0.032285	3,828.8181	341.39377	5.750199	4,060	0.983441	11	3.777778	3.131944	2.519445	1.205	1.241587	0.852431	0.684059	0.535324	0.364042	0.268293	0.06403	0.055928	0.044201	0.02114	0.022992	0.014955	0.012668	0.010295	0.007429	0.514501	22,800	89.243713	159.90636	110.58871	19.75	16	100	0	0	0	81	0	0	0	0	0	0	4,008.9285	4,011.7788	4,009.48	4,868.1821	5,082.54	1.367085	1.366086	1.366898	1.130019	1.083169	16	8	1	1.200189	26.208532	17.589869	17.699783	12.543595	10.875709	8.624447	26.208532	17.589869	17.699783	12.543595	10.41232	8.238364	0.708339	0.429021	0.29016	0.17183	0.109603	0.071638	4.652268	366.6355	28.525877	12.668774	13.270409	9.76724	0.597973	0.31914	0.176034	0.103797	79.166664	0	1	1	3	0	0	0	0	0	37	41	22	26	5	1	0.2	5	51	-25	0.594595	-2.272727	0.045455	669.42975	1.780932	667.6488	93.216339	38.819675	89.010406	40.177792	7.938765	10.130377	0	0	7.407086	382.72931	47.675323	24.717337	9.441768	0	0	39.497169	45.445873	299.93298	106.3688	38.885937	24.612444	8.188327	0	24.663788	373	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of tert-butyl-4-hydroxy-3,4-dihydro-2H-pyran-2-one, 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 tert-butyl-4-hydroxy-3,4-dihydro-2H-pyran-2-one." }
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCCC)N	BACE_374	1	null	8.09691	389.45361	1.6133	5	0	6	29	0	1	4	102.29	64.751999	111.7009	50.265999	1	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	0	2	0	3	0	0	9	0	0	2	4	0	1	0	1	0	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	0	8.4483	0	8.6244	0	0	29.321501	0	0	2.2085	7.8436	0	-0.3358	0	9.4173	0	0	0	0	6.5005	17.4186	2.8687	3.5699	0	16.5739	0	0	0	0	0	0	0	0	0	4.2242	0	2.8748	0	0	3.2579	0	0	1.1043	1.9609	0	-0.3358	0	9.4173	0	0	0	0	6.5005	5.8062	2.8687	3.5699	0	16.5739	0	0	0	0	0	0	0	0	0	156	402	190	434	50	21.265547	1.944134	2.081929	0.216851	2,125	5.23399	26.900194	23	2.808811	0.208481	243.95082	117.90721	143.90572	62.5	9,170	14,880	27.236624	10	9,446	24,313	146.55173	95	1,495	139	27.668646	6.379298	2.505014	640	298	10.275862	1.583829	16.486353	9.583036	7.098177	5.206089	3.31555	2.2181	0.568495	0.29947	0.154308	0.07888	0.040434	0.020925	1,683.3334	143.93167	3.359359	900	0.89841	6	4.222222	2.923611	1.701111	1.334167	0.978277	0.525227	0.353781	0.220015	0.070095	0.1875	0.091787	0.058472	0.033355	0.025657	0.021739	0.013467	0.010108	0.008462	0.005007	0.450549	8,227	69.786247	117.90721	88.281723	15.25	123	35	0	0	0	0	0	0	0	0	0	0	1,683.3163	1,684.6031	1,683.5148	1,986.5984	2,070.0298	1.925435	1.924061	1.925223	1.653433	1.592607	14	7	1	1.52814	20.43251	14.057715	12.481502	11.268108	8.645934	6.78786	20.43251	14.057715	12.481502	11.268108	8.645934	6.201794	0.704569	0.439304	0.271337	0.170729	0.105438	0.064602	3.871152	271.83405	22.203125	9.646503	7.5712	7.385604	0.579538	0.357684	0.20037	0.117531	64.75	0	0	2	2	0	0	0	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	471.27878	0	471.27878	51.283855	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	183.91614	0	32.578724	28.590353	11.977283	0	40.495079	17.631941	165.72179	118.93403	44.097675	3.271739	7.98017	0	0	374	2-amino-5-(1-butylpyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organonitrogen heterocyclic compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride." }
Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C	BACE_375	1	null	8.09691	470.00681	3.828	2	1	8	32	0	1	4	121.44	74.529999	126.9899	57.216999	1	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	1	1	0	0	0	0	0	0	1	1	0	1	0	0	1	3	0	4	0	0	6	1	0	2	7	0	1	0	0	0	1	1	0	1	1	0	0	0	0	0	0	1	1	0	1	0	0	1	13.7956	0	9.9523	0	0	20.1779	0.2377	0	1.338	15.7663	0	1.0628	0	0	0	5.5102	4.4993	0	7.3621	5.6315	0	0	0	0	0	0	15.2116	20.580601	0	2.8954	0	0	7.9099	4.5985	0	2.4881	0	0	3.363	0.2377	0	0.669	2.2523	0	1.0628	0	0	0	5.5102	4.4993	0	7.3621	5.6315	0	0	0	0	0	0	15.2116	20.580601	0	2.8954	0	0	7.9099	172	397.04938	203	407.77777	50	22.769625	1.873171	2.037148	0.209567	2,832	5.709677	29.264101	25	2.671766	0.204197	1,879.6489	133.71092	165.09378	68.333336	12,167	18,237.666	26.0625	12	12,599	27,765.926	177	122	1,760	120	33.474274	5.229012	2.82094	712	332	10.375	1.414063	18.367016	10.71573	8.759258	5.630686	3.937245	2.728265	0.573969	0.306164	0.17175	0.085313	0.047437	0.02503	2,386.5144	185.75703	4.53591	875	0.918491	8	4	2.597222	2.258889	1.618333	1.133923	0.671025	0.570177	0.326574	0.228238	0.228571	0.078431	0.051944	0.042621	0.029424	0.020249	0.013157	0.012959	0.008164	0.007608	0.485521	11,674	76.887886	133.71092	102.28045	16.361111	35	48	22	0	38	2	12	0	18	0	11	0	2,338.845	2,368.5605	2,338.6819	2,808.9163	2,912.6384	1.781527	1.76178	1.781546	1.482053	1.427939	13	7	0.857143	1.478164	23.733658	16.012789	15.607664	12.303736	9.845317	8.636234	22.880104	15.269989	14.648552	11.352715	8.958129	6.833764	0.715003	0.436285	0.287227	0.172011	0.107929	0.069028	4.088106	304.8205	26.031229	11.34404	11.055537	9.228103	0.588356	0.333205	0.187744	0.116195	72.527779	0	0	2	2	0	0	0	0	0	32	35	20	22	4	2	0.5	2	42	-20	0.625	-2	0.1	529.48169	25.13673	504.345	73.316208	27.267641	102.68139	29.222477	21.269531	1.91697	1.444944	0	0	272.36255	43.075066	24.347204	0	11.530024	15.935058	50.242161	64.891937	204.87419	87.462959	17.087252	10.035862	0	0	0	375	None	{ "generated_text": "The molecule is a monocarboxylic acid anion that is the conjugate base of cyclohexyl-L-proline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cyclohexyl-L-proline." }
S1(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_376	1	null	8.09691	517.59967	2.8254	2	3	9	35	0	4	3	108.37	97.723	129.3331	56.971001	1	0	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	3	0	5	0	0	6	3	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	4	0	1	0	0	15.0146	0	9.1528	0	0	23.0061	4.1856	0	0	9.9263	0	-2.2104	0	8.9298	5.0604	0	0	0	0	0	0	0	17.431601	17.4529	6.969	0	0	0	63.689499	0	0.1057	0	0	5.0049	0	1.8306	0	0	3.8344	1.3952	0	0	1.6544	0	-1.1052	0	8.9298	5.0604	0	0	0	0	0	0	0	17.431601	17.4529	6.969	0	0	0	15.9224	0	0.1057	0	0	184	543.1322	210	427.63635	54	22.769625	1.721312	1.916615	0.209567	4,180	7.02521	32.390537	25	3.100891	0.236294	104,213.77	143.96826	190.95682	79.333336	17,241	30,571.363	41.265305	14	17,295	52,282.727	238.85715	170	2,410	148	67.784958	6.278894	5.839459	963	467	13.342857	2.275919	20.161955	11.626554	10.349085	6.364791	4.443298	2.771504	0.576056	0.314231	0.188165	0.101028	0.057705	0.033392	3,530.6667	170.41595	5.998227	216	0.942694	11.5	4.444445	3	2.488889	1.472222	1.060408	0.776042	0.653817	0.4225	0.313948	0.310811	0.080808	0.055556	0.050794	0.029444	0.020792	0.015217	0.014859	0.010305	0.008721	0.588586	21,857	81.024071	143.96826	110.24211	21.361111	9	35	11	62	0	20	12	91	0	37	0	27	3,488.698	3,554.7629	3,484.4543	4,573.5884	4,811.8838	1.835883	1.798098	1.837444	1.43695	1.377721	17	9	0.888889	1.539053	26.254566	16.922108	17.686018	12.439306	9.875682	7.266149	25.965891	16.225183	16.89773	11.734188	8.989056	6.519112	0.741883	0.438518	0.307231	0.186257	0.116741	0.078544	4.341563	318.91275	29.815279	12.414198	12.113441	10.575222	0.607109	0.317867	0.151916	0.089003	97.425926	0	0	0	3	0	0	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	619.3056	1.780932	617.52472	63.751804	73.423126	69.821556	9.751966	61.994183	15.429726	0	0	17.775217	307.35806	28.171394	12.853045	34.672932	54.055416	0	56.657166	35.376312	179.5428	143.05162	40.351429	0	8.188327	0	26.385181	376	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 primary ammonium ion." }
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#N	BACE_377	1	null	8.08302	463.50562	4.1943	4	0	4	35	0	1	5	97.059998	84.586998	132.50281	62.98	1	0	1	0	0	1	0	1	1	1	0	1	0	1	0	0	0	1	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	2	0	1	0	0	12	0	1	2	9	0	1	0	1	0	0	0	1	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	8.2595	0	2.196	0	0	38.774799	0	2.9093	2.216	14.4821	0	-0.1833	0	9.5352	0	0	0	10.7221	6.7315	5.5843	0	3.3367	0	16.011499	0	0	0	0	17.9207	0	0	0	0	4.1298	0	2.196	0	0	3.2312	0	2.9093	1.108	1.6091	0	-0.1833	0	9.5352	0	0	0	10.7221	6.7315	5.5843	0	3.3367	0	16.011499	0	0	0	0	17.9207	0	0	0	0	194	516	240	541	68	25.659996	1.917808	2.081612	0.197411	3,304	5.552941	30.987953	30	2.691598	0.180639	1,808.3429	160.12239	182.6732	75	14,331	24,751	32.594284	14	14,966	44,229	188.8	121	2,373	166	42.669746	6.977568	2.40955	782	361	10.314285	1.40898	19.287727	11.21025	8.527709	6.452316	4.678539	2.973202	0.551078	0.287442	0.147029	0.07591	0.040332	0.020792	2,506.1838	235.56406	3.319373	6,264	0.862327	8	5.333334	4.076389	2.642778	1.868611	1.382993	0.968821	0.641739	0.360008	0.238957	0.205128	0.091954	0.059947	0.037754	0.026694	0.019479	0.014905	0.011884	0.008781	0.00824	0.476526	13,204	90.399338	160.12239	104.8419	18	72	40	0	37	0	0	0	9	0	0	0	0	2,534.9404	2,536.7266	2,533.9431	2,859.3223	2,955.2727	1.888604	1.887454	1.889126	1.699612	1.652808	13	7	0.857143	1.459365	24.741911	16.883415	15.383436	14.030611	11.92786	8.775333	24.741911	16.883415	15.383436	14.030611	11.92786	8.575348	0.706912	0.432908	0.265232	0.165066	0.102826	0.06214	4.164201	373.58005	26.544416	10.970603	7.50175	8.320235	0.590087	0.374004	0.211556	0.121628	84.583336	0	0	1	4	0	0	0	0	0	35	39	27	29	5	3	0.6	1.666667	55	-26	0.771429	-1.925926	0.111111	508.64639	0	508.64639	39.640827	78.017616	104.23702	32.765686	46.010921	5.680174	0	0	17.775217	184.51894	-0.300915	49.939968	17.775217	18.28244	0	42.899986	59.248981	136.78168	132.97078	44.144161	0	0	6.904104	0	377	5-[3-[3-amino-1-(1-ethyl-5-methyl-6-oxopyridin-3-yl)-4-fluoroisoindol-1-yl]phenyl]pyridine-3-carbonitrile	{ "generated_text": "The molecule is a member of the class of pyrroles that is 4-(1-ethylpyrrolidin-2-yl)pyrrole-3-carboxamide which is substituted at positions 1, 4, and 5 by cyano, pyridin-4-yl, and p-[2-(piperidin-1-yl)ethyl]nitrilo groups, respectively. It is a member of pyrroles, a member of pyrrolidines, a nitrile, a member of piperidines, a tertiary amino compound, an aromatic amine and a member of cyclopropanes." }
Clc1ccc(cc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_378	1	null	8.080922	501.0806	3.3597	4	3	9	35	0	3	4	88.059998	75.112	136.9586	61.435001	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	1	4	0	7	0	0	6	3	0	1	5	0	2	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	1	19.6717	0	21.347601	0	0	23.4498	5.1033	0	1.4973	13.1841	0	3.6161	0	0	5.5161	5.9607	0	0	0	7.3493	0	0	17.910299	16.4953	9.6954	0	0	0	0	0	0	0	7.8537	4.9179	0	3.0497	0	0	3.9083	1.7011	0	1.4973	2.6368	0	1.808	0	0	5.5161	5.9607	0	0	0	7.3493	0	0	17.910299	16.4953	9.6954	0	0	0	0	0	0	0	7.8537	188	388.60495	217	397.11111	52	24.443602	1.842105	2.01051	0.202263	3,942	6.62521	32.064663	27	2.943469	0.218894	7,183.3545	146.48782	188.91255	74.833336	16,771	23,751	37.693062	13	17,318	34,354.891	225.25714	157	2,389	172	36.296467	5.142183	2.038027	940	441	12.6	1.657143	21.312138	12.727082	11.600987	6.593044	5.396032	3.572565	0.608918	0.334923	0.20716	0.103016	0.06063	0.034685	3,337.0525	238.36934	5.445501	840	1.00477	11	3.555556	2.875	2.533333	1.180556	1.21551	0.789931	0.652809	0.48125	0.367514	0.289474	0.065844	0.055288	0.047799	0.021465	0.023834	0.015191	0.0136	0.010026	0.007989	0.54252	18,934	82.385796	146.48782	105.51276	18.166666	16	45	0	0	29	22	0	0	30	0	0	0	3,454.9404	3,472.208	3,454.8711	4,108.6123	4,268.1851	1.560135	1.554429	1.560091	1.309521	1.259572	16	8	1	1.372609	25.716969	16.806065	17.103788	11.569413	10.064765	7.756008	25.216969	16.517389	16.695541	11.280739	9.434711	7.520306	0.720485	0.434668	0.298135	0.176262	0.110997	0.073013	4.433301	331.13284	28.463577	13.005252	13.190517	10.576457	0.596633	0.309712	0.166067	0.101179	75.111115	0	1	0	3	0	0	0	0	0	35	38	19	21	4	2	0.5	2	40	-19	0.542857	-2	0.105263	656.82159	1.780932	655.04065	83.99115	47.399673	89.010406	20.673861	7.938765	1.91697	0	0	7.407086	398.48367	28.171394	24.717337	9.441768	0	0	74.984245	45.445873	301.84998	95.216072	28.755558	15.387257	8.188327	0	24.663788	378	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of escitalopram. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an escitalopram." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(ccc1)CC	BACE_379	1	null	8.065501	592.69922	4.8348	4	3	13	43	0	2	4	104.07	105.336	160.50191	74.259003	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	1	0	0	0	0	1	0	0	0	0	3	0	7	0	0	11	2	0	2	6	2	0	0	0	1	1	0	0	0	1	1	1	1	2	0	0	0	0	2	0	0	0	0	13.7142	0	18.7304	0	0	37.4021	1.8335	0	2.0033	10.1127	3.2845	0	0	0	4.9865	5.7238	0	0	0	6.2514	3.7801	2.9518	17.665899	35.470699	0	0	0	0	35.194099	0	0	0	0	4.5714	0	2.6758	0	0	3.4002	0.9167	0	1.0016	1.6854	1.6423	0	0	0	4.9865	5.7238	0	0	0	6.2514	3.7801	2.9518	17.665899	17.7353	0	0	0	0	17.597	0	0	0	0	218	603	253	569	67	29.936663	1.856115	2.006118	0.182767	6,989	7.739757	38.008575	26	3.291603	0.207196	32,376.318	193.77663	247.74301	94.5	29,253	47,795	57.928612	14	30,021	79,030	325.06976	217	4,647	263	64.416695	6.694655	2.405755	1,365	650	15.116279	2.036777	24.89393	14.745988	10.876158	7.534321	5.005157	3.104891	0.578929	0.320565	0.172637	0.093016	0.049556	0.027236	6,208.1841	363.66766	5.765099	1,044	0.961695	9	4.444445	3.826389	2.552778	1.580278	1.24585	0.816043	0.746063	0.472199	0.476694	0.195652	0.070547	0.05711	0.038101	0.023944	0.018056	0.011658	0.010813	0.006843	0.007115	0.432723	38,500	102.58803	193.77663	130.18207	24.25	54	77	0	94	0	20	0	54	0	0	0	4	5,830.8096	5,839.2153	5,828.9609	7,564.4536	8,055.3608	1.675305	1.672997	1.675623	1.299348	1.222846	20	10	1	1.399895	30.932146	20.693111	18.361544	14.968009	12.017724	8.403913	30.932146	20.693111	18.361544	14.968009	12.017724	8.166913	0.719352	0.44985	0.291453	0.18479	0.118987	0.074926	5.026902	430.63745	35.731346	17.702934	14.892566	14.710459	0.57309	0.333565	0.18037	0.100589	105.33334	0	0	1	3	0	0	0	0	0	43	46	21	22	4	3	0.75	1.333333	41	-19	0.488372	-1.809524	0.142857	759.28955	1.780932	757.50861	79.401482	93.858475	124.06232	22.548748	11.694026	11.360349	0	0	35.550434	380.81372	18.41943	35.318058	52.476162	0	0	59.380798	64.708244	261.24158	175.52847	41.654949	0	15.87979	0	34.682064	379	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC\C(=N\O)\CC1)c1cc(ccc1)C(C)(C)C	BACE_380	1	null	8.055517	502.61639	2.7571	4	4	9	36	0	2	3	98.529999	90.334999	134.17751	60.409	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	1	0	0	0	1	1	0	0	0	0	1	0	0	0	0	4	0	6	0	0	7	2	0	2	5	0	2	0	0	1	1	0	0	1	0	0	0	2	1	0	0	0	0	2	0	0	0	0	19.318199	0	16.806601	0	0	26.385401	2.3037	0	3.9508	9.5975	0	3.5939	0	0	5.5669	5.7641	0	0	5.8622	0	0	0	31.831301	16.4799	0	0	0	0	34.792198	0	0	0	0	4.8296	0	2.8011	0	0	3.7693	1.1519	0	1.9754	1.9195	0	1.7969	0	0	5.5669	5.7641	0	0	5.8622	0	0	0	15.9156	16.4799	0	0	0	0	17.396099	0	0	0	0	186	487	214	441	57	23.750454	1.756098	1.934279	0.205194	4,121	6.54127	32.585518	24	2.814733	0.208544	35,591.633	153.46065	194.92238	79.5	16,978	28,746	38.166668	13	17,000	47,860	228.94444	159	2,518	144	52.92646	5.724877	2.366789	852	413	11.472222	1.612654	21.521961	12.470508	10.949183	7.145481	5.028431	3.110261	0.597832	0.328171	0.199076	0.108265	0.061322	0.034947	3,616.1667	169.8231	5.34232	216	0.984514	11.5	4.666667	2.875	2.084445	2.020833	1.158367	0.887153	0.751575	0.4325	0.384144	0.302632	0.084848	0.050439	0.037222	0.035453	0.01899	0.015296	0.013918	0.00865	0.008351	0.567448	19,322	84.93129	153.46065	106.46859	20.75	18	50	0	54	0	26	0	58	0	0	0	4	3,585.4941	3,589.4302	3,583.5032	4,377.0645	4,610.7563	1.932548	1.930613	1.933244	1.603136	1.528663	14	7	1	1.693797	26.509861	16.913671	16.565241	12.031969	9.707075	6.544589	26.509861	16.913671	16.565241	12.031969	9.707075	6.544589	0.736385	0.445097	0.301186	0.182303	0.118379	0.073535	4.328154	339.41119	30.424158	13.294972	11.666884	11.235787	0.592879	0.323461	0.163346	0.09362	90.333336	0	0	0	3	0	0	0	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	670.20667	23.105251	647.10138	74.772453	51.755684	95.412354	21.32432	19.802479	11.360349	0	0	35.550434	360.22858	18.41943	43.13488	35.550434	0	11.863713	56.657166	35.977074	288.07382	108.20742	23.302103	7.98017	16.376654	0	24.663788	380	None	{ "generated_text": "The molecule is a peptide cation that is the conjugate acid of rolapitant, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a rolapitant." }
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C	BACE_381	1	null	8.045757	695.79572	3.3578	6	3	16	49	1	3	4	142.52	125.42	182.6078	85.516998	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	1	0	4	0	4	0	0	15	2	0	2	9	0	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	0	0	2	0	0	1	0	14.9691	0	8.7065	0	0	51.025398	1.677	0	2.8788	15.0317	0	0	0	0	4.861	5.765	0	0	6.463	0	2.9898	0	17.761801	51.643398	16.2246	0	0	0	35.479301	0	0	-2.9089	0	3.7423	0	2.1766	0	0	3.4017	0.8385	0	1.4394	1.6702	0	0	0	0	4.861	5.765	0	0	6.463	0	2.9898	0	17.761801	17.2145	8.1123	0	0	0	17.739599	0	0	-2.9089	0	248	727.02368	282	605.76923	74	33.402397	1.820433	1.9772	0.173026	10,120	8.605442	42.339329	29	3.437423	0.201633	903,480.63	230.17918	294.01883	107.66666	42,294	71,931.305	75.493546	16	43,556	125,317.08	413.06122	279	6,569	325	81.498543	6.823332	5.442238	1,714	818	16.693878	2.31237	28.06665	16.180836	12.381025	8.25693	5.235937	2.964815	0.572789	0.31117	0.171959	0.096011	0.050346	0.02797	9,088.667	469.10724	6.369218	1,296	0.93351	12.5	5.111111	3.4375	2.52	2.138889	1.669388	0.859375	0.933988	0.7275	0.628405	0.240385	0.070988	0.046453	0.035493	0.028904	0.02061	0.010231	0.011531	0.008459	0.007141	0.473052	61,286	117.40998	230.17918	156.80305	28.277779	39	164	23	74	0	141	39	134	0	24	0	4	8,056.8335	8,199.3047	8,055.0767	11,244.771	11,957.412	1.749109	1.721078	1.749311	1.273995	1.201118	22	11	1	1.402228	35.803467	24.210258	23.172289	17.42865	13.32604	8.600843	35.553467	23.31592	21.761606	16.627785	12.904446	8.309323	0.725581	0.448383	0.302245	0.193346	0.124081	0.07839	5.467317	505.55826	42.128475	20.732651	18.812769	17.825203	0.583552	0.324498	0.161151	0.087011	124.97222	0	0	0	4	0	0	0	0	0	49	52	24	24	4	4	1	1	44	-20	0.489796	-1.666667	0.166667	834.85748	1.780932	833.07654	76.753159	145.56862	119.10977	9.751966	24.517574	21.1099	0	0	35.550434	402.49606	28.171394	17.938335	54.112717	33.175568	11.863713	60.059982	79.537506	177.7314	289.92609	41.797222	0	15.87979	0	24.663788	381	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of feruloylacetamide, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a feruloylacetamide." }
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C	BACE_382	1	null	8.045757	667.74261	3.9236	6	4	14	47	1	3	4	153.52	124.42	173.0304	81.847	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	1	0	3	0	3	0	0	15	2	0	2	9	0	0	0	0	1	1	0	0	1	0	1	0	2	3	1	0	0	0	2	0	0	1	0	10.7133	0	6.8062	0	0	49.048801	1.5474	0	2.3212	13.4928	0	0	0	0	4.8088	5.6459	0	0	5.1454	0	2.7182	0	30.984501	51.869999	7.9829	0	0	0	35.232498	0	0	-3.1733	0	3.5711	0	2.2687	0	0	3.2699	0.7737	0	1.1606	1.4992	0	0	0	0	4.8088	5.6459	0	0	5.1454	0	2.7182	0	15.4922	17.290001	7.9829	0	0	0	17.616199	0	0	-3.1733	0	240	711.02368	276	595.76923	74	32.016106	1.813505	1.976235	0.176732	8,558	7.916744	40.518517	29	3.198311	0.192552	433,230.69	223.283	276.23724	103.66666	35,716	62,357.309	61.655952	16	36,638	111,100.77	364.17023	248	5,460	296	84.363365	6.81787	5.719752	1,455	695	14.787234	2.031689	26.398508	15.332426	11.696334	7.782963	5.487203	3.103342	0.56167	0.306649	0.16709	0.0905	0.049434	0.027222	7,606.6665	408.81491	5.915694	1,296	0.919946	12	4.888889	4.1875	2.8	2.1875	1.950204	0.90625	0.864198	0.6475	0.529232	0.24	0.069841	0.056588	0.035897	0.027006	0.022944	0.010538	0.010939	0.008301	0.006785	0.482055	47,605	115.02126	223.283	150.82076	27.277779	39	164	23	74	0	141	39	134	0	24	0	4	6,887.5566	7,023.002	6,885.4902	9,120.5439	9,575.0918	1.810431	1.778074	1.810751	1.38559	1.321803	19	10	0.9	1.467374	34.389252	23.2651	22.219793	16.603289	14.126502	9.101775	34.139252	22.370762	20.870113	15.867586	13.26802	8.501329	0.726367	0.447415	0.298144	0.184507	0.119532	0.074573	5.169808	493.7674	40.157372	19.284094	16.51329	16.476564	0.582421	0.328967	0.175333	0.095221	123.97222	0	0	0	4	0	0	0	0	0	47	50	24	24	4	4	1	1	44	-20	0.510638	-1.666667	0.166667	777.80328	1.780932	776.0224	58.503052	145.56862	133.93236	9.751966	20.993759	25.794264	0	0	35.550434	347.70886	28.171394	36.355881	42.329433	33.795429	10.986153	42.899986	94.051247	137.22569	268.0112	35.014828	0.230159	24.068117	0	24.663788	382	None	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the amino function of kinetensin (1-7). It is a conjugate acid of a kinetensin (1-7)." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C	BACE_383	1	null	8.045757	511.65619	2.147	3	3	9	36	1	3	5	116.63	81.084999	133.7312	63.139	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	2	0	6	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	1	0	8.5687	0	15.526	0	0	30.7418	5.4541	0	1.2452	9.3703	4.7119	0	0	0	5.2892	6.0477	0	0	0	0	3.1804	4.0662	17.4932	51.884499	0	0	0	0	0	0	0	-2.6978	0	4.2843	0	2.5877	0	0	3.8427	1.818	0	1.2452	2.3426	2.3559	0	0	0	5.2892	6.0477	0	0	0	0	3.1804	4.0662	17.4932	17.2948	0	0	0	0	0	0	0	-2.6978	0	198	449.02368	238	397.92307	64	26.353144	1.92	2.079301	0.194798	3,955	6.277778	32.429398	30	2.673417	0.200217	2,715.9319	158.72192	193.4512	76.666664	17,372	25,544.77	35.333332	14	18,525	39,793.922	219.72223	154	2,366	149	48.734528	6.589891	5.258964	854	390	10.833333	1.537037	21.151443	13.339611	10.785117	8.200558	5.64758	4.042556	0.58754	0.33349	0.182799	0.103805	0.056476	0.030625	3,243.6157	296.83945	4.626126	3,420	1.000471	8.5	4.944445	3.076389	2.820555	1.864722	1.181361	0.642361	0.563886	0.460648	0.3215	0.2125	0.088294	0.048069	0.045493	0.030076	0.020023	0.011896	0.011057	0.009032	0.00684	0.476439	17,888	88.949669	158.72192	115.98194	18.777779	36	92	22	0	0	41	17	0	0	0	0	0	3,154.6177	3,246.3455	3,155.0881	4,112.4429	4,254.104	1.618534	1.575313	1.618295	1.25216	1.209297	13	7	0.857143	1.290984	25.699018	18.084303	17.67436	15.024504	11.416211	9.534326	25.449018	17.263189	16.327398	13.331883	10.644335	8.417108	0.706917	0.43158	0.276736	0.17542	0.106443	0.066802	4.475046	365.57047	28.043972	13.236393	9.58437	10.31114	0.595999	0.354372	0.183495	0.111308	82.138885	1	0	1	2	1	0	0	0	0	36	40	22	27	5	0	0	0	54	-27	0.611111	-2.454546	0	612.45929	17.859137	594.60016	61.439693	76.928642	113.07536	27.000101	6.659215	0	0	0	0	327.35626	18.118513	17.938335	6.779002	33.175568	0	42.899986	41.086876	256.39438	137.81473	17.708305	0	15.87979	0	24.663788	383	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C	BACE_384	1	null	8.045757	553.7359	2.8411	3	3	9	39	0	3	5	116.63	87.084999	150.0618	68.643997	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	2	0	10	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	1	0	8.6817	0	30.099899	0	0	31.350599	5.6175	0	1.3259	9.7825	4.8005	0	0	0	5.6368	6.2366	0	0	0	0	3.2296	3.9239	18.229401	52.780499	0	0	0	0	0	0	0	-2.7033	0	4.3409	0	3.01	0	0	3.9188	1.8725	0	1.3259	2.4456	2.4003	0	0	0	5.6368	6.2366	0	0	0	0	3.2296	3.9239	18.229401	17.5935	0	0	0	0	0	0	0	-2.7033	0	210	461.02368	250	409.92307	69	28.432585	1.925926	2.073091	0.187539	5,014	6.766532	34.742134	30	2.919894	0.199374	3,812.6582	176.55403	215.69051	82.666664	21,823	31,179.924	41.919788	14	23,167	46,809.922	257.1282	179	3,047	197	50.076008	6.747802	5.285593	1,032	474	12.153846	1.798817	23.272764	14.839611	11.858751	9.097622	6.374936	4.149739	0.596738	0.345107	0.19127	0.10961	0.060714	0.031201	4,134.3159	350.6218	5.036688	6,840	1.035322	8.5	4.888889	3.041667	2.936667	1.955	1.234331	0.692744	0.616276	0.490633	0.356604	0.197674	0.078853	0.044082	0.045179	0.030077	0.019286	0.011546	0.010812	0.008043	0.006044	0.445553	24,333	96.936729	176.55403	124.98194	20.277779	37	90	20	0	0	41	17	0	0	0	0	0	4,104.9614	4,206.0542	4,105.5391	5,248.7603	5,429.8481	1.559628	1.523957	1.559406	1.224033	1.181161	15	8	0.875	1.274532	27.820339	19.584303	18.73502	15.970209	12.249798	9.711303	27.570339	18.763189	17.38806	14.852505	11.477921	8.677419	0.706932	0.436353	0.280453	0.178946	0.109314	0.067792	4.685537	403.08749	30.941406	13.86	10.618834	10.996099	0.588614	0.347353	0.180792	0.108056	86.638885	0	0	1	3	1	0	0	0	0	39	43	25	30	5	0	0	0	60	-30	0.641026	-2.4	0	691.552	1.780932	689.77106	79.237137	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	393.10092	18.118513	17.938335	6.779002	33.175568	0	57.655075	48.578602	286.64105	164.41399	17.478146	0.230159	15.87979	0	24.663788	384	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC	BACE_385	1	null	8.045757	574.73029	5.7519	6	3	8	42	0	2	5	106.52	87.584999	147.9729	73.663002	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	3	0	8	0	0	10	3	0	1	7	0	1	0	0	1	1	0	0	0	1	0	0	1	1	3	0	0	0	0	0	0	0	0	14.0156	0	21.952499	0	0	41.681	5.2012	0	1.3375	18.2782	0	2.1446	0	0	5.6456	6.2369	0	0	0	6.7883	0	0	18.521299	18.4569	26.874201	0	0	0	0	0	0	0	0	4.6719	0	2.7441	0	0	4.1681	1.7337	0	1.3375	2.6112	0	2.1446	0	0	5.6456	6.2369	0	0	0	6.7883	0	0	18.521299	18.4569	8.9581	0	0	0	0	0	0	0	0	220	519	257	514	67	30.799709	1.96109	2.081995	0.180188	6,235	7.24158	36.947399	29	3.091241	0.197992	1,237.171	192.33328	238.40991	90.5	26,939	40,238	43.81406	13	28,505	62,840	296.90475	202	3,986	218	45.007103	6.621532	2.111882	1,216	564	13.428572	1.904762	24.974285	15.132511	11.897399	8.227845	5.627968	3.700502	0.594626	0.328968	0.185897	0.101578	0.055722	0.031628	4,798.6816	379.17783	5.267065	9,504	0.986903	9.5	4.111111	2.729167	2.230556	1.833056	1.158549	0.755173	0.786108	0.381883	0.286395	0.206522	0.067395	0.040734	0.032802	0.024441	0.015046	0.009807	0.010344	0.005786	0.005114	0.412877	32,178	102.57898	192.33328	127.50541	22.25	18	83	0	0	0	68	0	0	0	0	0	0	5,297.3037	5,301.9434	5,298.2979	6,863.1099	7,240.6392	1.470132	1.468814	1.469859	1.14159	1.082939	17	9	0.888889	1.253779	29.528522	20.347305	18.332859	14.842845	11.85348	8.798527	29.528522	20.347305	18.332859	14.364292	11.85348	8.69436	0.70306	0.442333	0.286451	0.184158	0.117361	0.075603	4.949449	433.56827	33.365784	17.629669	13.900646	14.005423	0.577655	0.333575	0.17656	0.103414	89.083336	1	0	0	3	0	0	0	0	1	42	46	31	33	5	3	0.6	1.666667	63	-30	0.738095	-1.935484	0.096774	758.88019	6.230293	752.6499	85.959473	96.902084	87.963776	23.953293	10.296313	5.065188	4.988153	0	7.407086	436.34482	47.927597	17.938335	16.22077	0	0	63.511436	59.563507	224.43512	269.39099	11.941755	7.407086	15.87979	0	24.663788	385	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethylmorpholin-4-yl)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethylmorpholin-4-yl)ethanamine." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@H]1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_386	1	null	8.036212	605.81049	3.2265	6	3	11	43	1	4	6	138.42	88.834	166.72411	74.938004	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	3	0	10	0	0	8	4	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	1	0	0	0	15.8719	0	29.5875	0	0	31.271799	6.3347	0	1.6331	16.1164	0	3.6369	0	0	5.6344	6.3777	0	0	0	13.6307	0	0	18.7451	18.327801	18.879601	0	0	0	0	2.6321	0	0	0	5.2906	0	2.9587	0	0	3.909	1.5837	0	1.6331	2.6861	0	1.8184	0	0	5.6344	6.3777	0	0	0	6.8154	0	0	18.7451	18.327801	9.4398	0	0	0	0	2.6321	0	0	0	236	503.44446	277	510.66666	64	32.186005	1.984615	2.113852	0.176265	6,784	7.512735	37.817093	35	3.014484	0.200085	1,710.5873	198.1828	246.63303	92	29,921	42,372	50.24662	15	32,338	64,250	315.53488	217	4,237	204	44.633553	6.166219	2.094237	1,287	584	13.581395	1.769605	25.551256	15.764366	13.821882	8.447154	6.31686	4.50552	0.594215	0.328424	0.197455	0.098223	0.057426	0.032649	5,798.0239	553.97546	5.840066	21,000	0.985273	11	4.444445	3.055556	2.713333	1.336667	1.378776	0.859375	0.705743	0.60125	0.455054	0.229167	0.065359	0.047743	0.039902	0.019372	0.020276	0.012104	0.010082	0.008351	0.006234	0.452356	36,036	106.1498	198.1828	133.1107	21.944445	45	106	31	0	0	42	40	0	0	0	0	0	5,896.5596	5,945.2607	5,897.3086	7,144.834	7,430.1855	1.263624	1.254542	1.263461	1.044615	1.004565	17	9	0.888889	1.10346	30.382076	21.116472	20.618168	15.821311	12.529076	10.732323	30.028522	20.662348	20.034864	15.140125	11.709703	9.116427	0.698338	0.430466	0.286212	0.176048	0.110469	0.071222	5.146967	455.21741	33.402859	15.599259	16.756355	12.117671	0.592553	0.328718	0.179053	0.101928	88.833336	0	1	2	3	0	0	0	0	0	43	48	29	31	6	4	0.666667	1.5	58	-27	0.674419	-1.862069	0.137931	758.49768	1.780932	756.71674	90.402336	47.399673	133.07764	38.974442	9.895092	0	0	0	7.407086	431.34143	38.175629	17.938335	25.662537	0	15.935058	56.657166	45.764599	327.96393	149.61272	32.548347	7.407086	16.168497	0	24.663788	386	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ecgonone methyl ester." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ncccc2)CC12CCC2)CC(C)(C)C	BACE_387	1	null	8.031517	573.74548	3.2281	6	3	12	42	0	3	5	110.18	88.667999	161.21449	73.608002	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	4	0	8	0	0	10	3	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	0	0	0	0	0	19.7071	0	23.238899	0	0	38.9846	5.0969	0	1.4647	16.312799	0	3.6224	0	0	5.5994	6.1774	0	0	0	13.8927	0	0	18.5641	17.540899	18.188499	0	0	0	0	0	0	0	0	4.9268	0	2.9049	0	0	3.8985	1.699	0	1.4647	2.7188	0	1.8112	0	0	5.5994	6.1774	0	0	0	6.9464	0	0	18.5641	17.540899	9.0943	0	0	0	0	0	0	0	0	224	505	260	506	64	30.394243	1.923664	2.061992	0.181386	6,497	7.545877	37.2276	31	3.162586	0.206881	6,061.5791	189.54393	240.04999	90	27,994	41,549	50.095238	14	29,532	64,442	309.38095	215	3,964	222	41.332035	5.597006	2.112347	1,282	593	14.119047	1.93424	25.306143	15.109057	13.189879	7.800584	6.285149	4.025716	0.602527	0.328458	0.199847	0.098742	0.057662	0.032998	5,555.4858	438.97827	6.106078	5,040	0.985373	11	4	3.3125	2.484444	1.375	1.317551	0.871528	0.718821	0.585625	0.433629	0.23913	0.0625	0.051758	0.037643	0.020221	0.02027	0.013008	0.011059	0.008741	0.006472	0.464329	34,977	101.70835	189.54393	125.66147	22	45	106	0	0	0	42	0	0	0	0	0	0	5,639.1011	5,643.1694	5,639.8306	6,766.0088	7,054.9424	1.389203	1.388182	1.389025	1.162909	1.116394	18	9	1	1.211481	29.744066	20.127872	19.260445	13.997616	12.435628	8.744699	29.744066	20.127872	19.260445	13.997616	11.972239	8.744699	0.708192	0.437562	0.291825	0.177185	0.114021	0.071678	5.017623	429.44461	33.365784	16.015625	15.234375	12.723187	0.584325	0.318106	0.175394	0.099589	88.666664	0	1	0	4	0	0	0	0	0	42	46	25	27	5	3	0.6	1.666667	51	-24	0.595238	-1.92	0.12	764.54871	1.780932	762.76776	93.216339	73.139664	119.21857	31.595757	9.895092	0	4.298225	0	7.407086	425.77795	38.175629	34.159103	9.441768	0	0	65.23716	54.025871	282.61185	197.35013	35.307796	7.407086	16.168497	0	24.663788	387	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base." }
s1ccnc1-c1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c(F)cc1	BACE_388	1	null	8.022276	597.76367	2.8356	6	3	12	42	0	3	5	138.42	94.167999	159.655	71.950996	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	1	1	0	0	0	4	0	8	0	0	7	3	0	1	7	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	0	0	0	1	1	0	0	0	19.4783	0	22.114201	0	0	24.7682	4.4438	0	1.2873	15.3145	0	3.509	0	0	5.4545	5.9145	0	0	0	13.3077	0	0	18.277399	17.2904	17.959801	0	0	0	19.4209	2.4467	0	0	0	4.8696	0	2.7643	0	0	3.5383	1.4813	0	1.2873	2.1878	0	1.7545	0	0	5.4545	5.9145	0	0	0	6.6539	0	0	18.277399	17.2904	8.9799	0	0	0	19.4209	2.4467	0	0	0	226	543.44446	264	515.66669	64	30.106562	1.894737	2.047916	0.182251	6,378	7.407666	37.090614	32	3.021725	0.202497	13,473.357	191.02361	239.2988	91.5	27,460	41,539	48.238094	15	28,923	65,460	303.71429	211	3,894	194	53.629604	6.983896	2.274928	1,228	569	13.547619	1.781179	24.860306	14.699191	12.91797	7.622141	5.985485	4.038219	0.591912	0.319548	0.192806	0.094101	0.055939	0.030826	5,488.4858	433.68414	5.989977	4,200	0.958643	11.5	4.666667	3.215278	2.814445	1.527778	1.501224	0.921875	0.76392	0.600316	0.48965	0.25	0.071795	0.050239	0.042007	0.022142	0.022077	0.01317	0.011575	0.008828	0.007308	0.491831	33,587	102.4417	191.02361	130.53284	22.694445	45	106	31	29	0	42	40	32	0	6	0	0	5,506.3989	5,554.3608	5,505.6689	6,725.1333	7,012.8311	1.421199	1.410422	1.421303	1.173125	1.126934	17	9	0.888889	1.233931	30.260756	20.492682	20.007978	14.977883	12.231786	10.03658	29.907202	20.038557	19.424675	14.296698	11.412414	8.926154	0.712076	0.435621	0.289921	0.176502	0.1108	0.070842	4.965605	433.73871	33.79443	15.826229	15.533543	12.734247	0.589994	0.323779	0.174614	0.100517	94.166664	0	1	1	3	0	0	0	0	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	388	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." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2occn2)CC12CCC2)CC(C)(C)C	BACE_389	1	null	8.017729	563.70758	2.0719	7	3	12	41	0	3	5	123.32	88.167999	152.9953	69.316002	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	1	0	0	0	0	0	0	0	4	0	8	0	0	8	3	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	2	1	0	0	0	0	0	0	0	19.6269	0	22.993999	0	0	29.9909	4.9716	0	1.4207	15.2094	0	3.5943	0	0	5.5561	6.0974	0	0	0	13.3208	0	0	18.410801	17.391899	18.0839	7.3909	0	0	0	0	0	0	0	4.9067	0	2.8742	0	0	3.7489	1.6572	0	1.4207	2.5349	0	1.7971	0	0	5.5561	6.0974	0	0	0	6.6604	0	0	18.410801	17.391899	9.042	7.3909	0	0	0	0	0	0	0	220	523	256	518	61	29.701097	1.921875	2.063528	0.183491	6,057	7.386585	36.482201	31	3.039611	0.207251	5,329.4448	183.49689	232.45326	89	26,162	39,969	47.840572	14	27,636	63,692	295.46341	206	3,668	192	44.11182	5.547284	2.129118	1,201	555	13.536586	1.814396	24.55969	14.593542	12.812159	7.519196	5.969628	3.987907	0.599017	0.324301	0.19711	0.0964	0.0574	0.031903	5,201.2808	420.56161	5.967331	4,200	0.972903	11	4	3.152778	2.543333	1.305556	1.297143	0.849809	0.714538	0.580316	0.423432	0.244444	0.063492	0.051685	0.039128	0.019781	0.02059	0.013074	0.011165	0.008928	0.006616	0.472287	31,910	99.127815	183.49689	123.56972	22	45	137	0	0	0	82	0	0	0	0	0	0	5,264.2617	5,268.2012	5,265.0073	6,423.2212	6,714.5889	1.390055	1.388998	1.389861	1.146569	1.098184	17	9	0.888889	1.213804	29.036959	19.627872	18.906891	13.747616	11.6815	9.050885	29.036959	19.627872	18.906891	13.747616	11.218113	8.559303	0.708219	0.436175	0.290875	0.176251	0.112181	0.071328	4.946498	416.74887	32.395061	15.328798	15.522709	12.111643	0.586382	0.319768	0.176178	0.099731	88.166664	0	1	1	3	0	0	0	0	0	41	45	24	26	5	3	0.6	1.666667	49	-23	0.585366	-1.916667	0.125	740.07721	1.780932	738.29626	93.216339	47.399673	137.00459	51.66293	9.895092	0	0	0	7.407086	393.49149	46.937168	24.717337	18.883535	0	0	48.077168	45.445873	271.68994	171.68733	57.375587	7.407086	23.19236	0	24.663788	389	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of emedastine containing two molecules of protonation. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an emedastine." }
O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C	BACE_390	1	null	8.013228	599.78278	5.0064	5	3	6	44	0	3	6	110.06	93.334999	160.1152	76.435997	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	1	0	0	0	0	0	0	0	0	3	0	11	0	0	9	3	0	2	6	0	2	0	0	1	1	0	0	0	1	0	1	1	2	1	0	0	0	0	0	0	0	0	15.8778	0	33.484299	0	0	36.682201	5.1004	0	2.5414	17.164499	0	3.6246	0	0	5.6323	6.2521	0	0	0	7.4969	0	3.6299	18.8179	34.717899	9.8839	0	0	0	0	0	0	0	0	5.2926	0	3.044	0	0	4.0758	1.7001	0	1.2707	2.8607	0	1.8123	0	0	5.6323	6.2521	0	0	0	7.4969	0	3.6299	18.8179	17.3589	9.8839	0	0	0	0	0	0	0	0	242	523	284	540	73	32.591469	1.955556	2.097435	0.175165	6,988	7.386892	38.250046	36	3.028711	0.19316	3,817.9917	209.49794	252.80154	94	30,740	44,536	44.652893	16	33,137	68,790	317.63635	224	4,120	206	49.240131	6.478537	2.128917	1,318	600	13.636364	1.77686	26.350113	16.34317	14.473924	8.959136	7.12999	4.763969	0.598866	0.333534	0.201027	0.101808	0.059417	0.034273	5,289.6406	494.51163	5.734118	63,840	1.000602	12	4.666667	3.5625	3.106667	1.680556	1.582041	1.048611	0.771983	0.5625	0.429548	0.244898	0.066667	0.048801	0.041422	0.021007	0.019293	0.012788	0.010873	0.008789	0.006818	0.474538	36,884	111.48768	209.49794	130.72243	22.5	40	100	0	0	0	51	0	0	0	0	0	0	6,046.3213	6,051.4678	6,047.1958	7,388.729	7,740.0093	1.306116	1.304964	1.305923	1.068309	1.019984	17	9	0.888889	1.134495	30.898766	21.056194	20.64669	15.582163	13.486778	10.131315	30.898766	21.056194	20.64669	15.582163	13.023391	10.131315	0.702245	0.429718	0.28676	0.17707	0.112271	0.072887	5.057784	480.10724	33.884216	15.48	13.571777	11.921082	0.596402	0.329347	0.175902	0.102012	93.333336	0	1	0	4	0	0	1	0	0	44	49	33	37	6	2	0.333333	3	72	-35	0.75	-2.121212	0.060606	781.91345	1.780932	780.13251	93.494881	71.463776	117.4222	31.595757	12.641653	0	0	0	7.407086	447.88812	27.87048	35.876671	16.22077	0	0	65.23716	52.57518	373.02032	127.50254	28.755558	7.407086	15.87979	6.904104	24.663788	390	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
s1ccnc1-c1cc(ccc1)CC(NC(=O)C(OC)OC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_391	1	null	8.008774	609.79919	2.9177	7	3	13	43	0	3	5	147.64999	91.834	165.3882	74.514	1	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	5	0	7	0	0	8	4	0	1	6	0	2	0	0	1	1	0	0	0	2	0	0	1	1	3	0	0	0	0	1	0	0	0	23.4527	0	21.350201	0	0	30.9974	5.3385	0	1.2734	15.8938	0	3.5948	0	0	5.5815	6.1516	0	0	0	13.5764	0	0	18.649401	17.991699	26.7843	0	0	0	0	2.6049	0	0	0	4.6905	0	3.05	0	0	3.8747	1.3346	0	1.2734	2.649	0	1.7974	0	0	5.5815	6.1516	0	0	0	6.7882	0	0	18.649401	17.991699	8.9281	0	0	0	0	2.6049	0	0	0	230	529.44446	269	514.66669	66	30.799709	1.897059	2.046789	0.180188	6,789	7.518272	37.78614	32	3.014484	0.200123	17,665.75	197.09946	246.65959	93	29,159	43,010	50.495403	15	30,658	66,098	315.76746	217	4,247	204	45.688606	6.001219	2.394917	1,257	584	13.581395	1.769605	25.838182	15.119641	13.123552	7.867263	6.151154	4.029056	0.600888	0.321694	0.192993	0.094786	0.056955	0.031477	5,884.0239	454.59265	5.840066	4,200	0.965084	11.5	4.666667	3.402778	2.623333	1.416667	1.460408	0.881059	0.760141	0.665941	0.528111	0.244681	0.070707	0.051557	0.038019	0.020531	0.021477	0.012409	0.010859	0.009249	0.007234	0.47949	36,051	104.91646	197.09946	133.91844	22.944445	45	137	31	0	0	64	50	0	0	0	0	0	5,869.5596	5,918.4531	5,870.4014	7,271.8315	7,588.0835	1.425892	1.415512	1.425692	1.161437	1.114539	17	9	0.888889	1.239742	30.967863	21.030685	20.150208	15.470236	12.673413	9.811406	30.614309	20.576561	19.566904	14.78905	11.854041	8.687092	0.711961	0.437799	0.287749	0.178181	0.113981	0.070627	5.035061	446.44666	34.8241	16.55167	15.76361	13.404582	0.587901	0.332361	0.177643	0.094854	91.833336	0	1	1	3	0	0	0	0	0	43	47	24	26	5	3	0.6	1.666667	49	-23	0.55814	-1.916667	0.125	780.54114	1.780932	778.76019	99.357735	50.483463	143.08188	38.974442	9.895092	0	0	0	7.407086	431.34143	48.179867	17.938335	25.662537	0	15.935058	56.657166	36.865875	302.68417	182.48503	42.809914	7.407086	11.272116	7.98017	24.663788	391	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of ethyl sulfide, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an ethyl sulfide." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_392	1	null	8	665.78967	4.4331	6	3	19	48	0	2	3	117.07	118.503	182.125	81.203003	1	1	1	0	1	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	0	0	4	1	8	0	1	10	2	0	3	8	0	0	0	0	1	1	0	0	1	0	1	0	1	2	2	0	0	0	2	0	0	0	0	17.683001	6	20.471001	0	3.4977	34.418301	1.8644	0	4.6621	13.6292	0	0	0	0	4.9434	5.9392	0	0	6.5005	0	4.2944	0	17.9757	37.682499	16.1509	0	0	0	35.848999	0	0	0	0	4.4207	6	2.5589	0	3.4977	3.4418	0.9322	0	1.554	1.7036	0	0	0	0	4.9434	5.9392	0	0	6.5005	0	4.2944	0	17.9757	18.841299	8.0754	0	0	0	17.9245	0	0	0	0	232	675	263	614	72	32.016106	1.8	1.948388	0.176732	9,361	8.298759	41.411781	23	3.302505	0.19723	515,007.34	223.39525	285.29807	106	38,031	63,905	70.335068	14	38,012	106,308	390.04166	263	6,098	306	73.371964	6.876974	2.43484	1,516	743	15.479167	2.125868	28.177427	16.185989	11.561531	7.609313	5.270026	3.142383	0.58703	0.32372	0.175175	0.093942	0.0527	0.029645	8,506.833	301.63132	5.920396	216	0.971159	10.5	4.666667	3.5	2.608889	1.979167	1.364898	1.005208	1.003275	0.580625	0.496174	0.21	0.070707	0.048611	0.035255	0.025374	0.016645	0.012111	0.011803	0.006751	0.006051	0.437258	54,176	113.35027	223.39525	145.95865	28	42	138	0	76	0	94	0	106	0	0	0	4	7,801.3569	7,810.9517	7,799.5293	10,274.314	10,963.81	2.065576	2.063173	2.065859	1.594296	1.500044	20	10	1	1.727383	35.053467	23.07365	19.864294	15.627161	12.52699	8.541977	35.053467	23.07365	19.864294	15.627161	12.52699	8.541977	0.730281	0.461473	0.300974	0.192928	0.12527	0.080585	5.291956	484.60522	42.296108	22.738539	18.286156	20.036495	0.561012	0.321996	0.172019	0.095085	118.5	0	0	0	3	0	0	0	0	0	48	50	18	18	3	3	1	1	33	-15	0.375	-1.666667	0.166667	891.01135	1.780932	889.23041	114.16335	111.31577	110.94414	9.751966	24.228867	16.425537	0	0	35.550434	468.63129	28.171394	35.876671	54.817677	0	11.863713	46.648735	102.95856	282.83588	244.58885	35.014828	0	23.571255	0	24.663788	392	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." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)CCO)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_393	1	null	8	612.72711	3.6867	5	4	17	44	0	2	3	115.71	110.836	165.5571	75.247002	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	3	0	9	0	0	10	2	0	2	8	0	0	0	0	1	1	0	0	0	0	1	0	2	2	1	0	0	0	2	0	0	0	0	13.439	0	22.563801	0	0	34.476299	1.8919	0	2.6081	13.9693	0	0	0	0	4.9277	5.9005	0	0	0	0	4.2834	0	32.868301	37.104301	8.0574	0	0	0	35.533001	0	0	0	0	4.4797	0	2.5071	0	0	3.4476	0.9459	0	1.3041	1.7462	0	0	0	0	4.9277	5.9005	0	0	0	0	4.2834	0	16.434099	18.552099	8.0574	0	0	0	17.7665	0	0	0	0	214	613	243	542	66	29.531199	1.808219	1.956513	0.184018	7,484	7.911205	38.729565	22	3.250126	0.206112	123,854.06	197.31978	255.55006	97.5	30,569	51,302	60.090908	13	30,656	85,432	340.18182	228	4,936	268	71.802559	6.620153	2.423403	1,325	647	14.704545	2.095041	25.69183	15.094419	10.893573	7.257937	5.159485	3.035137	0.583905	0.32814	0.178583	0.096772	0.054888	0.03129	6,771.8335	261.46259	5.923451	216	0.984419	10	4	3.375	2.488889	1.694444	1.262857	0.805556	0.822373	0.465	0.430058	0.217391	0.065574	0.051136	0.036601	0.024206	0.01754	0.011035	0.011422	0.006549	0.006324	0.441455	41,760	102.83155	197.31978	133.74753	25.75	20	101	0	52	0	94	0	106	0	0	0	4	6,353.3809	6,360.9795	6,351.4238	8,049.3838	8,514.6699	1.963625	1.961404	1.964011	1.567561	1.48583	19	10	0.9	1.67111	32.061901	21.162968	18.285849	14.317495	11.832877	7.891859	32.061901	21.162968	18.285849	14.317495	11.832877	7.891859	0.72868	0.460065	0.299768	0.1909	0.125882	0.081359	5.039714	429.25528	38.331493	20.293545	16.521894	17.679134	0.561147	0.323848	0.1788	0.098062	110.83334	0	0	0	3	0	0	0	0	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	82.579865	257.19141	222.26117	35.014828	0	31.759581	0	24.663788	393	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(c1cc(cc(c1)/C(=N/OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C	BACE_394	1	null	8	681.76923	3.9881	6	3	15	48	1	3	4	142.52	123.92	178.06841	83.681999	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	1	0	4	0	3	0	0	15	2	0	2	9	0	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	0	0	2	0	0	1	0	14.5111	0	6.9039	0	0	49.928001	1.6275	0	2.7555	14.1176	0	0	0	0	4.8449	5.7353	0	0	6.1107	0	2.812	0	17.740101	52.4632	15.4842	0	0	0	35.4277	0	0	-3.1314	0	3.6278	0	2.3013	0	0	3.3285	0.8138	0	1.3777	1.5686	0	0	0	0	4.8449	5.7353	0	0	6.1107	0	2.812	0	17.740101	17.4877	7.7421	0	0	0	17.7139	0	0	-3.1314	0	244	723.02368	280	606.76923	75	32.709251	1.817035	1.976728	0.17485	9,030	8.00532	41.173191	29	3.202573	0.190324	449,211.44	229.90656	283.66644	105.66666	37,608	64,955.539	63.90625	16	38,519	114,311.08	376.25	256	5,772	306	82.591103	6.918661	5.699551	1,490	713	14.854167	2.045139	27.359543	15.723248	11.870195	7.861181	5.619103	3.153532	0.56999	0.308299	0.167186	0.090358	0.049727	0.027186	8,038.6665	423.29913	5.892991	1,296	0.924897	12	4.888889	4.3125	2.8	2.1875	1.970612	0.965278	0.938272	0.6475	0.554025	0.235294	0.068858	0.0575	0.035	0.026355	0.022651	0.010846	0.011304	0.007708	0.006756	0.475516	50,605	117.59457	229.90656	154.21721	27.777779	39	164	23	74	0	141	39	134	0	24	0	4	7,247.1235	7,385.9868	7,245.1069	9,712.8018	10,228.234	1.830707	1.798576	1.831	1.38706	1.32001	19	10	0.9	1.479286	35.096359	23.7651	22.60022	16.703354	14.484212	9.28111	34.846359	22.870762	21.25054	15.967652	13.625731	8.680664	0.725966	0.448446	0.299303	0.183536	0.120582	0.074833	5.236085	507.79691	41.142651	20.005087	17.181189	17.147131	0.579315	0.325205	0.177002	0.095803	123.47222	0	0	0	4	0	0	0	0	0	48	51	24	24	4	4	1	1	44	-20	0.5	-1.666667	0.166667	808.54669	1.780932	806.76575	71.196686	145.56862	119.10977	9.751966	20.993759	25.794264	0	0	35.550434	380.58118	28.171394	29.721617	42.329433	33.795429	10.986153	42.899986	94.051247	137.22569	313.57715	35.014828	0.230159	15.87979	0	24.663788	394	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of haloxyfop-P-methyl ester, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a haloxyfop-P-methyl ester." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_395	1	null	8	660.7699	5.5302	5	3	17	48	0	2	4	104.71	117.003	180.2274	84.500999	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	3	0	7	0	0	15	2	0	2	9	0	0	0	0	1	1	0	0	0	0	1	0	1	2	2	0	0	0	2	0	0	0	0	13.3997	0	18.458599	0	0	51.044498	1.803	0	2.406	14.6817	0	0	0	0	4.9144	5.8505	0	0	0	0	4.224	0	17.862101	37.174099	16.7139	0	0	0	35.6577	0	0	0	0	4.4666	0	2.6369	0	0	3.403	0.9015	0	1.203	1.6313	0	0	0	0	4.9144	5.8505	0	0	0	0	4.224	0	17.862101	18.587099	8.3569	0	0	0	17.8288	0	0	0	0	238	677	271	628	72	33.402397	1.87013	2.00548	0.173026	9,306	8.25	41.397015	26	3.254453	0.195956	51,156.867	225.0836	285.06042	105.5	38,783	64,392	68.916664	14	39,783	108,596	387.75	262	6,036	306	71.559029	6.875278	2.430241	1,502	719	14.979167	2.149306	27.625402	16.243568	11.662535	7.750092	5.476647	3.078952	0.575529	0.318501	0.171508	0.092263	0.051666	0.028509	8,309.333	437.55185	5.911757	1,296	0.955504	10.5	4	3.5625	2.48	1.618056	1.423673	0.961806	0.905014	0.52625	0.525048	0.205882	0.058824	0.049479	0.033973	0.021014	0.017576	0.011315	0.010523	0.006191	0.006251	0.414778	53,511	114.89989	225.0836	145.96275	27.25	20	95	0	52	0	86	0	102	0	0	0	4	7,719.5713	7,728.9248	7,717.8345	10,234.467	10,880.918	1.727818	1.72583	1.728024	1.315555	1.240284	19	10	0.9	1.436589	34.467682	23.180605	20.236912	16.011984	13.275623	8.678953	34.467682	23.180605	20.236912	16.011984	13.275623	8.678953	0.718077	0.454522	0.297602	0.190619	0.125242	0.080361	5.377525	494.80939	40.64994	21.418398	18.286156	18.13868	0.565079	0.323902	0.177272	0.096853	117	0	0	0	4	0	0	0	0	0	48	51	24	24	4	4	1	1	44	-20	0.5	-1.666667	0.166667	848.99945	1.780932	847.21851	82.779388	145.33846	94.147575	19.251659	10.007607	26.555914	0	0	35.550434	435.36841	37.671089	35.876671	43.034393	0	0	63.511436	92.929283	228.43925	264.28745	35.014828	0	23.571255	0	24.663788	395	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]C(CC)C)Cc1ccccc1)C	BACE_397	1	null	8	527.69873	1.8953	3	3	10	37	1	4	4	116.63	85.084999	143.1228	65.748001	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	1	0	4	0	6	0	0	8	3	0	1	4	2	0	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	0	0	1	0	18.900101	0	15.5257	0	0	31.042299	5.3187	0	1.2804	9.475	4.7537	0	0	0	5.432	6.1463	0	0	0	0	3.209	4.0947	17.922899	52.403702	0	0	0	0	0	0	0	-2.6983	0	4.725	0	2.5876	0	0	3.8803	1.7729	0	1.2804	2.3688	2.3769	0	0	0	5.432	6.1463	0	0	0	0	3.209	4.0947	17.922899	17.467899	0	0	0	0	0	0	0	-2.6983	0	196	447.02368	233	392.92307	66	25.659996	1.827161	2.000733	0.197411	4,296	6.45045	33.135731	27	2.82462	0.200128	20,494.762	163.81656	200.85368	78.666664	18,149	26,699.77	37.843681	14	18,606	39,912.078	232.21622	162	2,598	178	49.354504	6.633718	5.269717	900	424	11.459459	1.665449	22.444336	13.715819	10.83322	8.171963	5.259988	3.768564	0.606604	0.342896	0.18678	0.106129	0.054792	0.029674	3,581.8491	242.55042	4.745445	1,140	1.028687	9	5.111111	3.104167	2.945555	1.920278	1.233515	0.723994	0.624843	0.521883	0.389764	0.225	0.088123	0.047033	0.046755	0.030481	0.020222	0.012928	0.011789	0.009489	0.007642	0.491819	19,913	90.686653	163.81656	118.2392	19.777779	36	92	22	0	0	41	17	0	0	0	0	0	3,455.7798	3,550.6948	3,456.2959	4,490.3398	4,649.2188	1.842043	1.794993	1.841771	1.427811	1.377889	14	7	1	1.478688	26.991911	18.460512	17.744404	15.026939	11.026922	9.229177	26.741911	17.639397	16.397444	13.909234	10.255046	8.195292	0.722754	0.440985	0.282715	0.180639	0.106823	0.067175	4.414074	370.43298	30.458391	13.441194	9.823987	11.064787	0.589801	0.34845	0.172842	0.105092	84.638885	0	0	1	2	1	0	0	0	0	37	40	19	24	4	-1	-0.25	-4	49	-25	0.513514	-2.631579	-0.052632	672.45111	13.409775	659.04132	82.05114	76.928642	113.07536	22.550739	6.659215	0	0	0	0	371.18604	18.118513	17.938335	6.779002	33.175568	0	53.205711	55.841965	291.32541	137.81473	17.708305	0	15.87979	0	24.663788	397	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)C[C@@H](C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_399	1	null	8	835.95551	4.9476	7	5	19	59	1	6	4	191.62	156.91901	218.34979	99.363998	1	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	1	0	6	0	3	0	0	16	6	0	4	8	0	0	0	0	0	4	0	0	0	0	1	0	1	6	1	0	0	0	2	0	0	1	0	25.5655	0	5.745	0	0	53.375301	6.1157	0	4.5125	10.8236	0	0	0	0	0	22.969101	0	0	0	0	2.8981	0	18.3445	108.299	8.8426	0	0	0	34.98	0	0	-3.0401	0	4.2609	0	1.915	0	0	3.336	1.0193	0	1.1281	1.3529	0	0	0	0	0	5.7423	0	0	0	0	2.8981	0	18.3445	18.049801	8.8426	0	0	0	17.49	0	0	-3.0401	0	298	872.02368	340	726.76923	92	38.895462	1.756824	1.933332	0.160343	16,680	9.748685	48.873672	34	3.580127	0.189579	912,000,000	299.82755	372.64777	130.16667	69,096	117,435.23	97.549553	21	70,794	203,370.47	565.42371	375	11,235	473	116.37582	6.989107	5.613041	2,329	1,120	18.983051	2.561908	34.038227	19.642403	15.475858	10.037413	6.187961	3.46164	0.576919	0.316813	0.177883	0.096514	0.050309	0.027257	15,450	665.57605	7.751523	1,296	0.950439	15.5	7.555556	4.25	3.768889	2.888889	1.675102	1.5625	1.348451	0.96875	0.851138	0.25	0.086845	0.046196	0.041416	0.029782	0.016423	0.014741	0.012259	0.00865	0.007809	0.506311	113,556	145.16156	299.82755	184.63596	34.527779	86	311	40	114	0	247	59	174	0	26	0	4	14,074.586	14,252.629	14,073.202	18,773.654	19,789.08	1.708343	1.688761	1.708387	1.287196	1.221762	25	13	0.923077	1.44866	43.690216	28.708836	27.84478	20.90036	15.722608	10.263626	43.440216	27.814497	26.434095	20.099497	15.301013	9.972106	0.736275	0.448621	0.30384	0.193264	0.124398	0.078521	6.008913	653.55005	52.011227	25.176237	21.746529	22.194017	0.590799	0.330945	0.161093	0.085794	156.47223	0	0	0	4	0	0	0	0	0	59	62	24	24	4	4	1	1	44	-20	0.40678	-1.666667	0.166667	1,022.1775	0	1,022.1775	105.46741	154.14862	185.22382	9.751966	10.007607	21.1099	0	0	35.550434	500.91776	26.390463	78.532349	55.88744	33.175568	0	116.71715	44.380589	315.24005	260.58835	51.733955	0	39.531593	0	0	399	None	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the carboxy group of N-[(2,2-dimethylpropanoyl)(hydroxy)phosphoryl]-L-ornithine with the amino group of methylamine. A broad-spectrum nematicide, it is used to control a range of diseases including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as an anthelminthic drug and a nematicide. It is a sulfonamide, a member of pyrroles, a N-acylurea and a tertiary carboxamide." }
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cc(nc(c1)CC)CC	BACE_400	1	null	8	417.4787	4.0713	4	0	5	31	0	1	4	84.470001	73.252998	117.8362	54.577	1	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	0	3	0	2	0	0	9	0	0	2	7	0	1	0	1	0	0	0	0	1	2	1	0	0	1	0	0	0	0	1	0	0	0	0	12.7166	0	4.9768	0	0	29.6761	0	0	2.2323	12.0405	0	-0.3576	0	9.5594	0	0	0	0	6.6636	11.9322	2.9012	0	0	17.0061	0	0	0	0	16.950399	0	0	0	0	4.2389	0	2.4884	0	0	3.2973	0	0	1.1161	1.7201	0	-0.3576	0	9.5594	0	0	0	0	6.6636	5.9661	2.9012	0	0	17.0061	0	0	0	0	16.950399	0	0	0	0	168	446	206	468	58	22.076477	1.869347	2.038358	0.212831	2,406	5.174193	28.060694	25	2.638375	0.190052	1,268.5819	132.67056	155.76477	67	10,295	17,212	26.262226	12	10,533	28,874	155.2258	101	1,681	117	38.255913	6.577092	2.606837	621	292	9.419354	1.336108	17.762783	10.255172	7.512761	5.66418	3.818051	2.490572	0.572993	0.301623	0.150255	0.078669	0.040618	0.02204	1,893.7333	151.94264	3.306468	1,080	0.904868	7.5	4.666667	3.798611	2.193333	1.653333	1.273696	0.784793	0.402392	0.261566	0.119682	0.220588	0.093333	0.065493	0.037816	0.027104	0.02196	0.015388	0.01006	0.009688	0.00704	0.501431	9,013	76.965538	132.67056	92.99884	16.5	58	23	0	36	0	0	0	8	0	0	0	0	1,907.9166	1,909.2727	1,907.004	2,144.8152	2,215.8445	2.035475	2.034243	2.036149	1.837457	1.787854	12	6	1	1.618399	22.172998	14.900251	13.443355	12.284852	9.869974	7.217719	22.172998	14.900251	13.443355	12.284852	9.869974	7.017735	0.715258	0.438243	0.268867	0.170623	0.105	0.064979	3.86843	305.38544	24.07802	10.055037	6.962795	7.809851	0.587963	0.372631	0.20579	0.119301	73.25	0	0	1	3	0	0	0	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	496.25723	0	496.25723	54.558132	62.533512	75.635925	10.921895	18.911983	17.775217	9.976306	0	8.022072	237.9222	0	40.23315	19.148586	18.222477	0	46.35144	58.477474	177.619	96.859406	20.071724	3.271739	16.002243	0	0	400	2-amino-5-(2,6-diethylpyridin-4-yl)-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a piperidin-4-yl group, 4-(diethylamino)phenyl group and a methyl group at positions 2, 4 and 5 respectively. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with antipsychotic properties. It has a role as a second generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a member of pyrazolidines, a member of piperidines, an organofluorine compound and an aromatic ketone." }
Clc1ccc(N(S(=O)(=O)C)c2cc(ccc2)C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C(=O)NC2CCCCC2)C)cc1	BACE_401	1	null	8	642.22839	4.2304	4	4	13	44	0	4	4	140.8	105.529	170.6991	78.705002	1	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	1	1	2	0	7	0	0	13	4	0	2	5	0	0	0	0	1	2	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	1	1	8.1447	0	21.7463	0	0	45.4921	6.2062	0	3.052	9.3546	0	0	0	0	5.0593	12.4108	0	0	0	0	2.7659	0	18.0854	69.785797	0	0	0	0	0	0	0	-3.0325	7.6146	4.0723	0	3.1066	0	0	3.4994	1.5516	0	1.526	1.8709	0	0	0	0	5.0593	6.2054	0	0	0	0	2.7659	0	18.0854	17.4464	0	0	0	0	0	0	0	-3.0325	7.6146	224	530.6286	256	459.88034	67	30.512028	1.852632	2.000616	0.181036	7,663	8.100423	38.970974	27	3.380838	0.213676	47,200.805	198.79419	256.63318	94	32,342	48,323.836	59.287189	14	33,555	74,367.523	348.31818	239	4,810	276	64.77375	6.550263	5.534221	1,482	702	15.954545	2.322314	25.454544	15.711583	12.165031	8.308382	5.845858	3.123501	0.578512	0.334289	0.187154	0.105169	0.059652	0.031551	6,880.1665	394.16724	6.871743	1,296	1.002867	10	5.111111	3.375	2.666667	1.736111	1.482449	0.694444	0.698917	0.57375	0.413121	0.212766	0.078632	0.050373	0.039216	0.023461	0.02059	0.010212	0.011458	0.008965	0.006455	0.455673	44,691	104.89665	198.79419	142.64149	23.694445	40	134	30	0	46	84	30	0	54	0	6	0	6,341.6094	6,485.9448	6,342.1094	8,372.9453	8,754.1748	1.621601	1.589216	1.621426	1.233757	1.178347	21	11	0.909091	1.34805	32.441658	22.190071	21.318197	15.979411	12.895444	8.532689	31.69166	21.007059	19.56027	14.955033	11.862649	7.720277	0.720265	0.446959	0.300927	0.189304	0.121047	0.077983	5.131795	438.80649	37.769112	18.644691	16.764246	16.004396	0.583387	0.325566	0.167487	0.09431	105.08334	0	0	0	4	0	0	0	0	0	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	781.75073	1.780932	779.96985	69.868912	128.40863	138.26758	0	4.126243	11.285696	0	0	0	429.7937	18.41943	42.655674	6.779002	33.795429	-0.87756	91.735146	86.075012	234.00211	181.6212	38.471451	0.55013	15.87979	7.98017	24.663788	401	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of aztreonam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aztreonam." }
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_402	1	null	8	426.3912	4.1284	4	0	5	31	1	1	4	80.809998	86.418999	107.6145	50.779999	1	0	0	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	1	0	0	0	0	11	1	0	2	6	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	3	0	0	0	0	3.4965	0	0	0	0	31.8514	-2.3376	0	1.5974	6.6077	0	-0.7318	0	9.1264	0	0	0	0	6.1198	4.8303	2.5828	0	0	16.138399	5.8864	0	0	0	46.0783	0	0	0	0	3.4965	0	0	0	0	2.8956	-2.3376	0	0.7987	1.1013	0	-0.7318	0	9.1264	0	0	0	0	6.1198	4.8303	2.5828	0	0	16.138399	5.8864	0	0	0	15.3594	0	0	0	0	168	556	204	510	56	22.076477	1.869347	2.038358	0.212831	2,558	5.501075	28.452049	25	2.843683	0.205328	1,503.8351	130.06383	157.54436	70.5	10,949	21,560	30.553591	12	11,237	43,026	165.03226	108	1,768	139	53.037235	6.309691	4.306684	693	325	10.483871	1.723205	16.297585	9.229567	6.87004	5.087749	3.474829	2.066874	0.525729	0.271458	0.137401	0.072682	0.038185	0.019685	1,978.4	158.73582	3.526478	1,080	0.814373	7.5	4.888889	3.611111	2.024444	1.424167	1.087392	0.754393	0.520062	0.316574	0.14019	0.220588	0.097778	0.064484	0.036151	0.025894	0.023136	0.017544	0.012094	0.009045	0.007378	0.506714	10,395	75.708206	130.06383	94.683083	18.25	30	49	0	106	0	7	0	41	0	0	0	28	1,971.7262	1,974.4679	1,968.8719	2,525.0283	2,679.845	1.965122	1.963008	1.967059	1.605871	1.531072	14	7	1	1.527859	22.172998	14.824242	13.837976	11.879273	9.801932	6.803522	22.172998	14.824242	13.837976	11.879273	9.801932	6.603537	0.715258	0.436007	0.27676	0.169704	0.107714	0.066035	3.957661	298.76941	23.964182	9.981237	7.408817	7.715877	0.592801	0.357101	0.198328	0.109367	86.416664	0	0	1	3	0	0	0	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	445.79126	0	445.79126	25.618038	79.693512	77.151596	20.673861	54.948925	22.840405	0	0	8.022072	156.84285	0	40.543346	19.148586	54.259418	0	42.899986	50.148827	58.068279	123.44891	31.029167	3.271739	16.002243	0	6.970751	402	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-fluoro-4-[5-(trifluoromethyl)pyridin-2-yl]aminopyrimidin-4-yl)-2-methylpropan-1-one carrying additional cyano and trifluoromethyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, an organofluorine compound, an enamine, an aromatic ether, a tertiary amino compound, a secondary amino compound and an olefinic compound." }
FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_403	1	null	8	387.3551	4.097	3	0	5	28	1	1	3	67.919998	80.584999	89.885201	43.287998	1	0	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	1	0	1	0	0	8	1	2	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	3	0	0	0	0	3.4812	0	0.2139	0	0	23.312201	-2.331	7.2242	1.5937	5.3704	0	-0.6989	0	9.0291	0	0	0	0	6.0312	0	2.5642	0	0	15.8651	5.8331	0	0	0	44.572201	0	0	0	0	3.4812	0	0.2139	0	0	2.914	-2.331	3.6121	0.7969	1.3426	0	-0.6989	0	9.0291	0	0	0	0	6.0312	0	2.5642	0	0	15.8651	5.8331	0	0	0	14.8574	0	0	0	0	146	508	175	439	48	19.186106	1.816216	1.984205	0.2283	1,983	5.246032	26.206165	20	2.783389	0.217632	1,129.8309	110.24531	137.91562	64	8,223	16,861	27.852041	10	8,115	33,731	141.64285	91	1,418	128	47.225819	6.110674	4.293073	593	287	10.25	1.607143	14.825427	8.224252	5.963675	4.317196	2.919152	1.782828	0.52948	0.274142	0.13869	0.073173	0.03841	0.019592	1,580.4667	94.711754	3.2229	180	0.822425	7	4	3.111111	1.922222	1.292222	0.92576	0.566008	0.379204	0.285324	0.090909	0.233333	0.093023	0.064815	0.039229	0.026372	0.023144	0.017688	0.013076	0.010974	0.005682	0.521654	7,759	65.431221	110.24531	85.75264	17	6	30	0	81	0	7	0	43	0	0	0	30	1,524.5178	1,526.926	1,521.9393	2,007.6368	2,143.0303	2.267148	2.264364	2.269742	1.802712	1.709217	14	7	1	1.758695	20.31119	13.379083	12.160554	10.129917	8.186192	5.96919	20.31119	13.379083	12.160554	10.129917	8.186192	5.769205	0.7254	0.445969	0.282804	0.171694	0.107713	0.067084	3.715016	249.1873	22.507435	9.753987	7.237882	7.840616	0.580253	0.342752	0.191323	0.111432	80.583336	0	0	1	2	0	0	0	0	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	422.328	28.375778	393.95221	31.898363	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	175.25189	0	40.543346	27.72529	36.484203	14.038015	34.319988	39.612499	46.657413	127.41508	37.30949	3.271739	7.98017	0	6.970751	403	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3-fluoroprop-1-ynyl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is hexahydropyrazole which is substituted at positions 1, 4, and 5 by ethyl, p-fluorophenyl, and 2-(trifluoromethyl)-1,3-dioxopropyl groups, respectively (the E isomer). A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a dioxolane, a nitrile, an organofluorine compound and an aliphatic nitrile." }
FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_404	1	null	8	401.38171	4.4182	3	0	6	29	1	1	3	67.919998	82.084999	94.652603	45.123001	1	0	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	1	0	2	0	0	8	1	2	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	3	0	0	0	0	3.521	0	2.193	0	0	23.9466	-2.3156	8.3014	1.6842	5.7106	0	-0.6498	0	9.110601	0	0	0	0	6.1215	0	2.6126	0	0	16.0376	5.8843	0	0	0	45.485901	0	0	0	0	3.521	0	1.0965	0	0	2.9933	-2.3156	4.1507	0.8421	1.4276	0	-0.6498	0	9.110601	0	0	0	0	6.1215	0	2.6126	0	0	16.0376	5.8843	0	0	0	15.162	0	0	0	0	150	512	179	443	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	66	9,217	18,509	30.846611	10	9,102	36,286	153.79311	99	1,589	148	48.256516	6.167409	4.289539	661	320	11.034483	1.633769	15.532534	8.724252	6.269027	4.469872	2.99549	1.840043	0.535605	0.281427	0.142478	0.074498	0.038902	0.02	1,799.3334	104.23069	3.508567	180	0.844282	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.75264	17.5	6	30	0	84	0	7	0	45	0	0	0	32	1,727.3334	1,729.8331	1,724.66	2,229.4495	2,370.1018	2.221467	2.218955	2.223793	1.794707	1.707317	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05508	23.485882	10.423879	7.783682	8.441861	0.577485	0.338732	0.187455	0.107387	82.083336	0	0	1	2	0	0	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	448.69223	28.375778	420.31647	36.347725	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	197.16678	0	58.561817	9.706819	36.484203	14.038015	34.319988	42.897907	68.572296	134.85938	31.029167	3.271739	7.98017	0	6.970751	404	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-fluorobut-1-ynyl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is hexahydropyrazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-(trifluoromethyl)-1,3-dioxopropyl groups, respectively (the E isomer). A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a nitrile, a member of monofluorobenzenes, an acetylenic compound, a tertiary amino compound, a conazole antifungal agent and a triazole antifungal agent." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO	BACE_405	1	null	8	399.39069	3.4782	4	1	6	29	1	1	3	88.150002	80.084999	96.344704	45.851002	1	0	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	0	0	1	0	2	0	0	8	1	2	2	4	0	1	0	1	0	0	0	0	1	0	1	0	1	1	1	0	0	0	2	0	0	0	0	3.5468	0	3.1757	0	0	24.3036	-2.3015	8.6758	1.7461	5.9061	0	-0.6126	0	9.1482	0	0	0	0	6.1663	0	2.643	0	13.1499	16.102699	5.9101	0	0	0	29.565901	0	0	0	0	3.5468	0	1.5878	0	0	3.038	-2.3015	4.3379	0.873	1.4765	0	-0.6126	0	9.1482	0	0	0	0	6.1663	0	2.643	0	13.1499	16.102699	5.9101	0	0	0	14.7829	0	0	0	0	150	488	179	439	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	65.5	9,217	18,011	30.846611	10	9,102	34,266	153.79311	99	1,589	148	45.976917	6.183938	4.28065	661	320	11.034483	1.633769	15.601783	8.773218	6.303651	4.487185	3.004146	1.844371	0.537992	0.283007	0.143265	0.074786	0.039015	0.020048	1,799.3334	104.23069	3.508567	180	0.849021	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.399086	17.25	6	60	0	54	0	30	0	52	0	0	0	2	1,729.6666	1,731.6532	1,727.9781	2,215.8357	2,343.0742	2.219446	2.217382	2.220914	1.802486	1.721341	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05508	23.54348	10.463674	7.816867	8.494871	0.577485	0.338732	0.187455	0.107387	80.083336	0	0	1	2	0	0	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	454.89359	28.375778	426.51782	35.740719	79.172012	65.136002	9.751966	52.503624	5.065188	0	28.375778	0	179.1483	16.638498	40.543346	9.706819	36.484203	14.038015	34.319988	42.897907	75.409569	127.41508	31.029167	3.271739	16.168497	0	6.970751	405	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2S)-2-(ethylsulfanyl)pyrazole carrying additional 4-hydroxy-3-methoxyphenyl and 2-(prop-2-yn-1-yl)cyclohexyl substituents at positions 3 and 4 respectively. It has a role as an antineoplastic agent. It is a member of pyrazoles, a member of cyclohexanols, a member of cyclohexanols, a nitrile and an ether." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO	BACE_406	1	null	8	427.44379	4.3906	4	1	8	31	1	1	3	88.150002	83.084999	105.5467	49.521	1	0	1	0	0	1	1	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	1	1	1	0	0	0	1	0	0	0	0	1	0	4	0	0	8	1	2	2	4	0	1	0	1	0	0	0	0	1	0	1	0	1	1	1	0	0	0	2	0	0	0	0	3.6017	0	9.4017	0	0	25.0569	-2.2798	9.5367	1.8617	6.2714	0	-0.5569	0	9.2663	0	0	0	0	6.287	0	2.7078	0	13.7273	16.3512	5.9872	0	0	0	29.8568	0	0	0	0	3.6017	0	2.3504	0	0	3.1321	-2.2798	4.7683	0.9309	1.5678	0	-0.5569	0	9.2663	0	0	0	0	6.287	0	2.7078	0	13.7273	16.3512	5.9872	0	0	0	14.9284	0	0	0	0	158	496	187	447	51	21.265547	1.832512	1.985728	0.216851	2,812	6.047312	29.022411	20	3.035359	0.229514	2,036.9507	124.17592	160.26256	69.5	11,569	21,709	38.089489	10	11,452	39,624	181.41936	118	1,966	188	47.160782	6.26524	4.277449	808	391	12.612904	1.898023	17.015997	9.773218	7.010758	4.960271	3.273436	1.979016	0.548903	0.296158	0.152408	0.080004	0.041436	0.021053	2,325.0667	126.26157	4.294224	180	0.888474	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.411958	0.330949	0.172842	0.212121	0.086957	0.061002	0.036966	0.02485	0.02104	0.01572	0.01177	0.010029	0.006648	0.480455	12,796	71.777298	124.17592	94.399086	18.25	6	66	0	54	0	34	0	56	0	0	0	2	2,223.4644	2,225.5974	2,221.6565	2,746.4885	2,883.2869	2.104542	2.102876	2.105722	1.758997	1.689571	17	9	0.888889	1.665212	22.43251	14.879083	13.221214	10.879917	8.729959	6.288477	22.43251	14.879083	13.221214	10.879917	8.729959	6.088493	0.723629	0.450881	0.287418	0.175483	0.110506	0.06841	4.048278	278.18408	25.504347	11.841005	8.973033	9.741841	0.572486	0.333008	0.182789	0.103149	83.083336	0	0	1	2	0	0	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	507.62207	28.375778	479.24631	44.639442	79.172012	65.136002	9.751966	52.503624	5.065188	0	28.375778	0	222.97807	16.638498	40.543346	9.706819	36.484203	14.038015	34.319988	51.796631	119.23934	127.41508	31.029167	3.271739	16.168497	0	6.970751	406	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(6-hydroxyhex-1-ynyl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2S)-2-(4-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]oxymethyl)-2-(trifluoromethyl)pyrazole carrying additional hydroxy and 2-(hydroxymethyl)pentyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, an organofluorine compound, a nitrile, a N-alkylpyrrolidine and a primary alcohol." }
Fc1ccc(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_407	1	null	8	425.3768	3.8232	4	0	8	30	1	1	3	77.150002	89.751999	99.549301	45.16	1	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	1	0	3	0	0	7	1	0	2	5	0	1	0	1	0	0	0	0	1	0	1	0	0	1	2	0	0	0	4	0	0	0	0	3.4642	0	4.0396	0	0	19.075001	-2.354	0	1.4931	4.7909	0	-0.8199	0	9.0938	0	0	0	0	6.0538	0	2.539	0	0	16.0874	13.5428	0	0	0	63.240898	0	0	0	0	3.4642	0	1.3465	0	0	2.725	-2.354	0	0.7465	0.9582	0	-0.8199	0	9.0938	0	0	0	0	6.0538	0	2.539	0	0	16.0874	6.7714	0	0	0	15.8102	0	0	0	0	156	576	187	478	52	20.284718	1.791045	1.966307	0.222032	2,414	5.549425	27.83107	21	2.830868	0.21489	3,070.5085	121.35217	151.58711	70.5	9,941	20,716	32.119999	11	9,793	42,167	160.93333	104	1,708	150	62.737377	6.173798	4.3344	684	332	11.066667	1.622222	15.948503	8.969146	6.483662	4.621821	3.037385	1.893232	0.531617	0.280286	0.140949	0.073362	0.037967	0.019518	1,939.3667	108.71594	3.469323	180	0.840857	7.5	4.666667	3.298611	2.175556	1.514445	1.137914	0.747449	0.411958	0.340949	0.152129	0.234375	0.101449	0.063435	0.041838	0.029124	0.024737	0.018686	0.01177	0.011365	0.006915	0.536779	9,945	70.685356	121.35217	92.991013	19.25	6	48	0	105	0	22	0	91	0	0	0	63	1,875.8988	1,879.41	1,872.2977	2,723.9302	2,946.0176	2.257224	2.253888	2.260235	1.637961	1.53194	15	8	0.875	1.762165	21.88854	14.289766	13.031892	10.922125	8.61449	6.340542	21.88854	14.289766	13.031892	10.922125	8.61449	6.140558	0.729618	0.446555	0.283302	0.173367	0.107681	0.066745	3.856257	273.4971	24.407978	10.587288	7.69983	8.61381	0.582839	0.343959	0.185329	0.106701	89.75	0	0	1	2	0	0	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	467.69562	0	467.69562	44.348953	53.953518	56.947674	19.503931	51.036274	15.810551	0	0	17.775217	208.3195	9.751966	58.561817	27.482035	36.484203	0	25.739992	44.061863	67.104942	138.51161	36.094353	8.951914	7.98017	0	6.970751	407	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(3-fluoropropoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is the cyclic ketal obtained by formal condensation of the carboxy group of trifluoroacetic acid with the amino group of (1R)-1-(4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]oxymethyl)-2-furoic acid. A cyclooxygenase-inhibiting nitric oxide donator that is metabolised to naproxen and a nitric oxide donating agent, it is used in the treatment of osteoarthritis and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as a nitric oxide donor and an antineoplastic agent. It is a nitrile, an organofluorine compound, a member of triazoles, a cyclic ketal, a tertiary amino compound, an aromatic ether and a member of pyrrolidin-2-ones." }
FC(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_408	1	null	8	425.3768	3.9234	4	0	8	30	1	1	3	77.150002	89.917999	98.879501	45.16	1	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	1	0	2	0	0	8	2	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	2	0	0	0	4	0	0	0	0	3.5036	0	2.394	0	0	23.7178	-3.8534	0	1.6229	5.4588	0	-0.7071	0	9.1332	0	0	0	0	6.1299	0	2.5928	0	0	16.141199	13.7192	0	0	0	61.207901	0	0	0	0	3.5036	0	1.197	0	0	2.9647	-1.9267	0	0.8115	1.3647	0	-0.7071	0	9.1332	0	0	0	0	6.1299	0	2.5928	0	0	16.141199	6.8596	0	0	0	15.302	0	0	0	0	156	574	185	473	50	20.284718	1.791045	1.966307	0.222032	2,479	5.698851	27.991613	21	2.814527	0.221794	3,161.8672	120.17404	152.36615	70.5	10,219	21,487	33.471111	11	10,093	44,215	165.26666	107	1,748	142	59.505821	6.156028	4.319638	690	335	11.166667	1.755556	15.896096	8.94092	6.503517	4.593918	3.038478	1.856666	0.52987	0.279404	0.141381	0.07531	0.038955	0.019964	2,020.2	113.24725	3.820951	180	0.838211	8	4.222222	3.236111	1.922222	1.403333	0.966576	0.604202	0.444712	0.365324	0.230083	0.25	0.091787	0.064722	0.037691	0.027516	0.021968	0.016783	0.013476	0.011416	0.008849	0.53536	10,548	70.078697	120.17404	92.467331	19.25	6	48	0	114	0	22	0	98	0	0	0	64	1,938.5654	1,942.1368	1,934.9934	2,834.7209	3,066.4646	2.184226	2.181073	2.186926	1.570287	1.467863	15	8	0.875	1.715143	21.88854	14.234925	13.343076	10.557837	8.508167	6.082883	21.88854	14.234925	13.343076	10.557837	8.508167	5.882899	0.729618	0.444841	0.290067	0.173079	0.109079	0.066851	3.893877	270.35693	24.407978	10.587288	8.331165	8.61381	0.586569	0.332099	0.180051	0.102406	89.916664	0	0	1	2	0	0	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	467.78195	0	467.78195	36.904675	67.116348	56.947674	19.503931	51.036274	10.130377	36.036945	0	0	190.10574	9.751966	40.543346	45.743763	36.484203	0	34.319988	39.612499	71.554306	124.97979	41.986607	3.271739	12.563008	0	6.970751	408	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-(3,3-difluoropropoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 2,4-difluorophenyl, difluoromethyl and 3-(trifluoromethyl)phenyl groups, respectively. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, an antineoplastic agent and a prodrug. It is a member of pyrazoles, an organofluorine compound and a tertiary alcohol." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_409	1	null	8	622.68213	2.9061	6	3	12	45	3	3	5	122.53	111.669	161.7036	74.759003	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	1	1	1	1	1	1	0	0	0	1	0	0	0	0	2	0	7	0	0	11	3	0	2	6	2	0	0	0	1	1	0	0	0	1	1	1	1	2	2	0	0	0	2	0	0	0	0	7.6841	0	17.3111	0	0	35.775101	3.2964	0	1.9135	8.8241	3.2063	0	0	0	4.8491	5.6746	0	0	0	6.2585	3.8069	2.9305	17.5748	35.793598	16.6194	0	0	0	35.135201	0	0	0	0	3.8421	0	2.473	0	0	3.2523	1.0988	0	0.9567	1.4707	1.6031	0	0	0	4.8491	5.6746	0	0	0	6.2585	3.8069	2.9305	17.5748	17.896799	8.3097	0	0	0	17.5676	0	0	0	0	234	683	275	627	71	32.42157	1.914894	2.055418	0.175624	7,803	7.881818	39.329475	30	3.299738	0.201574	10,237.755	209.28081	262.22003	100.5	33,357	56,699	60.720001	15	35,005	100,348	346.79999	235	5,031	277	72.312317	6.806985	2.420833	1,471	686	15.244445	2.082963	25.287779	14.914999	11.223863	8.077095	5.379623	3.546907	0.561951	0.304388	0.165057	0.089745	0.048032	0.026871	6,840.3633	505.96207	5.950102	5,220	0.913163	9	4.666667	3.951389	2.677778	1.604722	1.301406	0.863804	0.768747	0.467508	0.493223	0.183673	0.068627	0.055653	0.036682	0.022602	0.017352	0.011366	0.01025	0.006585	0.006947	0.41279	43,725	110.04908	209.28081	138.8174	25.75	54	170	0	94	0	98	0	110	0	0	0	4	6,453.3809	6,463.3184	6,451.7432	8,748.4111	9,371.3516	1.488318	1.486127	1.488519	1.113391	1.042396	20	10	1	1.234573	31.92371	21.765591	19.385544	16.110106	13.13977	9.575072	31.92371	21.765591	19.385544	16.110106	13.13977	8.95199	0.709416	0.444196	0.285082	0.179001	0.117319	0.073377	5.199568	471.77283	36.170227	17.511904	15.320601	14.075767	0.574947	0.340313	0.191992	0.105462	111.66666	0	0	2	3	0	0	0	0	0	45	49	26	27	5	4	0.8	1.25	50	-23	0.577778	-1.769231	0.153846	755.28589	1.780932	753.50494	75.137535	93.858475	134.06654	32.300713	9.047772	16.425537	0	0	35.550434	358.89886	38.175629	35.318058	52.476162	0	0	17.159994	67.189285	177.65945	275.09048	41.654949	0	15.87979	0	34.682064	409	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O1CCC(CC1)CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C	BACE_410	1	null	8	417.54321	4.397	3	2	6	31	0	1	4	77.239998	65.001999	125.6651	56.563	1	0	1	0	0	1	1	0	1	1	1	0	0	1	0	1	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	2	0	6	0	0	8	2	0	1	5	2	0	0	1	0	1	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	9.0627	0	16.807699	0	0	30.348801	4.0304	0	1.817	12.2622	4.4311	0	0	10.0304	0	6.0907	0	0	0	6.6216	0	0	0	17.543501	8.6341	0	0	0	0	0	0	0	0	4.5314	0	2.8013	0	0	3.7936	2.0152	0	1.817	2.4524	2.2156	0	0	10.0304	0	6.0907	0	0	0	6.6216	0	0	0	17.543501	8.6341	0	0	0	0	0	0	0	0	162	366	189	379	49	22.769625	1.957895	2.084448	0.209567	3,036	6.529032	29.513546	22	3.099876	0.249759	236.8206	121.46336	162.9478	65.5	13,235	19,692	34.809574	10	13,992	30,631	195.87097	140	1,732	149	25.589067	5.637949	1.597547	881	406	13.096774	2.106139	18.357204	11.116223	8.661207	6.262766	4.255241	2.316647	0.592168	0.326948	0.184281	0.102668	0.05599	0.029325	2,430.2666	194.9911	5.580641	1,260	0.980843	6	3.777778	1.75	1.831111	1.125	0.72898	0.486111	0.381708	0.256875	0.185797	0.176471	0.080378	0.035714	0.043598	0.026786	0.018224	0.013503	0.011567	0.008286	0.006636	0.414528	15,006	71.109177	121.46336	92.776642	15.75	14	41	0	0	0	7	0	0	0	0	0	0	2,506.5833	2,507.78	2,506.7849	2,815.7122	2,896.8755	1.531103	1.530408	1.530989	1.375803	1.340223	17	9	0.888889	1.254939	21.794317	15.00804	13.499311	11.44945	8.984612	6.034239	21.794317	15.00804	13.499311	11.44945	8.984612	6.034239	0.703043	0.441413	0.287219	0.187696	0.118219	0.076383	4.28762	274.13937	24.134949	11.421457	9.795919	8.892139	0.582066	0.339974	0.17335	0.097366	65	0	0	0	4	0	0	0	0	0	31	34	22	23	4	3	0.75	1.333333	43	-20	0.709677	-1.818182	0.136364	541.90253	0	541.90253	57.205341	81.493027	75.472099	0	11.161491	0	4.298225	0	7.026261	305.24609	10.004236	37.570381	9.441768	0	0	53.205711	56.621891	195.71928	134.22525	37.133846	0	7.98017	0	0	410	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide	{ "generated_text": "The molecule is a member of the class of cyclohexanones that is cyclohexane-1,3-dione substituted at position 2 by a 2-(4-cyclohexylphenyl)ethyl group. It is a member of cyclohexanones, a tertiary amino compound and a primary amino compound." }