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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	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	ssNH_Key int64 0 1	tN_Key int64 0 1	sssNH_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	aasN_Key int64 0 1	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_Key int64 0 1	aaO_Key int64 0 1	sF_Key int64 0 1	ssS_Key int64 0 1	aaS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sCH3_Cnt int64 0 11	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	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	ssNH_Cnt int64 0 9	tN_Cnt int64 0 1	sssNH_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 4	sssN_Cnt int64 0 3	aasN_Cnt int64 0 1	sOH_Cnt int64 0 3	dO_Cnt int64 0 10	ssO_Cnt int64 0 4	aaO_Cnt int64 0 1	sF_Cnt int64 0 10	ssS_Cnt int64 0 2	aaS_Cnt int64 0 1	ddssS_Cnt int64 0 2	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sCH3_Sum float64 0 51.2	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	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	ssNH_Sum float64 0 51.7	tN_Sum float64 0 12.2	sssNH_Sum int64 0 4	dsN_Sum float64 0 14.9	aaN_Sum float64 0 18	sssN_Sum float64 0 13	aasN_Sum float64 0 4.62	sOH_Sum float64 0 51.3	dO_Sum float64 0 197	ssO_Sum float64 0 35.7	aaO_Sum float64 0 9.06	sF_Sum float64 0 150	ssS_Sum float64 0 7.67	aaS_Sum float64 0 3.71	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sBr_Sum int64 0 5	sCH3_Avg float64 0 5.39	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	sNH2_Avg float64 0 11.7	ssNH2_Avg float64 0 5.97	ssNH_Avg float64 0 6.98	tN_Avg float64 0 12.2	sssNH_Avg int64 0 4	dsN_Avg float64 0 7.78	aaN_Avg float64 0 8.15	sssN_Avg float64 0 5.46	aasN_Avg float64 0 4.62	sOH_Avg float64 0 20.3	dO_Avg float64 0 21.2	ssO_Avg float64 0 10.3	aaO_Avg float64 0 9.06	sF_Avg float64 0 20.9	ssS_Avg float64 0 3.83	aaS_Avg float64 0 3.71	ddssS_Avg float64 -3.78 0	sCl_Avg float64 0 8.41	sBr_Avg int64 0 5	First Zagreb (ZM1) int64 44 480	First Zagreb index by valence vertex degrees (ZM1V) float64 105 1.45k	Second Zagreb (ZM2) int64 47 547	Second Zagreb index by valence vertex degrees (ZM2V) float64 102 1.26k	Polarity (Pol) int64 10 149	Narumi Simple Topological (NST) float64 6.36 63	Narumi Harmonic Topological (NHT) float64 1.57 2.14	Narumi Geometric Topological (NGT) float64 1.75 2.22	Total structure connectivity (TSC) float64 0.13 0.4	Wiener (W) int64 127 71.5k	Mean Wiener (MW) float64 2.55 15.4	Xu (Xu) float64 10.2 72.2	Quadratic (QIndex) int64 5 49	Radial centric (RC) float64 1.49 4.32	Mean Square Distance Balaban (MSDB) float64 0.17 0.34	Superpendentic (SP) float64 5.66 388,000,000B	Harary (Har) float64 22.1 582	Log of product of row sums (LPRS) float64 32.1 706	Pogliani (Pog) float64 21.5 219	Schultz Molecular Topological (SMT) int64 529 296k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 519k	Mean Distance Degree Deviation (MDDD) float64 3.22 255	Ramification (Ram) int64 2 34	Gutman Molecular Topological (GMT) int64 452 305k	Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 935k	Average vertex distance degree (AVDD) float64 25.4 1.47k	Unipolarity (UP) int64 19 1.05k	Centralization (CENT) int64 64 40.8k	Variation (VAR) int64 12 1.12k	Molecular electrotopological variation (MEV) float64 5.3 220	Maximal electrotopological positive variation (MEPV) float64 1.51 7.76	Maximal electrotopological negative variation (MENV) float64 1.03 7.17	Eccentric connectivity (ECCc) int64 99 6.35k	Eccentricity (ECC) int64 47 3.05k	Average eccentricity (AECC) float64 4.27 31.4	Eccentric (DECC) float64 0.66 5.04	Valence connectivity index chi-0 (vX0) float64 5.63 54.7	Valence connectivity index chi-1 (vX1) float64 3.16 31.7	Valence connectivity index chi-2 (vX2) float64 2.27 24.8	Valence connectivity index chi-3 (vX3) float64 1.4 16.8	Valence connectivity index chi-4 (vX4) float64 0.87 12.5	Valence connectivity index chi-5 (vX5) float64 0.39 7.48	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.4	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.24	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.14	Average valence connectivity index chi-4 (AvX4) float64 0.03 0.09	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 89.7 70k	First Mohar (FM) float64 -114.95 2.46k	Second Mohar (SM) float64 1.07 15.9	Spanning tree number (STN) int64 1 383k	Kier benzene-likeliness index (KBLI) float64 0.77 1.19	Topological charge index of order 1 (TCI1) float64 1.5 24	Topological charge index of order 2 (TCI2) float64 0.89 12.4	Topological charge index of order 3 (TCI3) float64 0.25 6.9	Topological charge index of order 4 (TCI4) float64 0.34 6.51	Topological charge index of order 5 (TCI5) float64 0.06 4.46	Topological charge index of order 6 (TCI6) float64 0 3.14	Topological charge index of order 7 (TCI7) float64 0 3.08	Topological charge index of order 8 (TCI8) float64 0 2.28	Topological charge index of order 9 (TCI9) float64 0 1.5	Topological charge index of order 10 (TCI10) float64 0 1.5	Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4	Mean topological charge index of order 2 (MTCI2) float64 0.05 0.12	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.02 0.07	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05	Mean topological charge index of order 6 (MTCI6) float64 0 0.05	Mean topological charge index of order 7 (MTCI7) float64 0 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.03	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.02	Global topological charge (GTC) float64 0.3 0.74	Hyper-distance-path index (HDPI) int64 285 788k	Reciprocal hyper-distance-path index (RHDPI) float64 16.7 248	Square reciprocal distance sum (SRDS) float64 22.1 582	Modified Randic connectivity (MRC) float64 29.9 291	Kier Hall electronegativity (KHE) float64 5.5 58.8	Sum of topological distances between N..N (STD(N N)) int64 0 1.06k	Sum of topological distances between N..O (STD(N O)) int64 0 3.39k	Sum of topological distances between N..S (STD(N S)) int64 0 80	Sum of topological distances between N..F (STD(N F)) int64 0 317	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 62	Sum of topological distances between O..O (STD(O O)) int64 0 2.32k	Sum of topological distances between O..S (STD(O S)) int64 0 136	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Br (STD(S Br)) int64 0 7	Sum of topological distances between F..F (STD(F F)) int64 0 465	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64	Sum of topological distances between F..Br (STD(F Br)) int64 0 33	Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 4	Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 28	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 64.4k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39	Topological diameter (TD) int64 5 41	Topological radius (TR) int64 3 21	Petitjean 2D shape (PJ2DS) float64 0.67 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8	Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8	Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4	Solvation connectivity index chi-3 (SCIX3) float64 2.83 32	Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8	Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5	Connectivity index chi-0 (CIX0) float64 7.4 71.8	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8	Connectivity index chi-2 (CIX2) float64 3.91 42.4	Connectivity index chi-3 (CIX3) float64 2.83 32	Connectivity index chi-4 (CIX4) float64 2.03 23.8	Connectivity index chi-5 (CIX5) float64 1.18 17.9	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 8.3	reciprocal distance square Randic-type index (RDSR) float64 46 1.25k	1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8	3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2	Kier flexibility (KF) float64 2.2 40.5	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 269	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 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 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
Fc1ccc(cc1C#CC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_658	1	null	7.387216	387.3551	4.4532	3	0	5	28	1	1	3	67.919998	80.751999	89.975403	43.287998	1	0	0	0	0	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	0	0	0	0	7	1	2	2	5	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	3	0	0	0	0	0	6.806	0	0	0	0	18.8846	-2.346	7.6703	1.4863	4.8198	0	-0.793	8.9967	0	0	0	0	5.9682	0	2.5198	0	0	15.8208	5.8142	0	45.772301	0	0	0	0	0	3.403	0	0	0	0	2.6978	-2.346	3.8351	0.7432	0.964	0	-0.793	8.9967	0	0	0	0	5.9682	0	2.5198	0	0	15.8208	5.8142	0	15.2574	0	0	0	0	0	148	512	179	456	50	18.898424	1.777778	1.963922	0.230031	1,935	5.119048	26.046106	21	2.695375	0.211467	2,065.9148	111.50132	137.27928	64	8,021	16,298	26.459183	11	7,895	32,163	138.21428	89	1,378	118	50.627151	6.105679	4.305559	568	275	9.821428	1.464286	15.04097	8.209086	6.017089	4.381114	2.942468	1.814365	0.537178	0.273636	0.136752	0.071822	0.037724	0.019302	1,516.9667	90.906425	3.045235	180	0.820909	7.5	4.666667	3.298611	2.175556	1.458889	1.076689	0.704046	0.366859	0.256258	0.090807	0.25	0.106061	0.065972	0.043511	0.029773	0.026261	0.020116	0.012229	0.011648	0.006985	0.56557	7,357	66.219772	111.50132	85.02211	17	6	30	0	75	0	0	7	0	39	0	0	0	0	26	0	0	0	0	1,484.8512	1,487.2594	1,482.2727	1,967.9702	2,103.3638	2.322868	2.31991	2.325671	1.837526	1.740249	13	7	0.857143	1.798974	20.474327	13.289766	12.324785	10.403123	8.328754	6.12866	20.474327	13.289766	12.324785	10.403123	8.328754	5.928676	0.731226	0.442992	0.280109	0.170543	0.106779	0.066614	3.651625	252.76871	22.507435	9.313918	6.668463	7.486871	0.588756	0.3535	0.194982	0.11194	80.75	0	0	1	2	0	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	422.24164	28.375778	393.86588	34.759808	53.953518	56.947674	9.751966	52.503624	10.745362	0	28.375778	17.775217	157.4287	0	40.543346	27.482035	50.821964	0	25.739992	48.754269	79.529739	94.438301	36.709339	3.271739	7.98017	0	6.970751	658	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(4-fluoro-3-prop-1-ynylphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 2, and 4 are replaced by p-fluorophenyl, cyano, trifluoromethyl, and 4-methoxycyclohexyl groups, respectively. It is an organofluorine compound, a nitrile, a member of cyclohexanols and a pyrazole." }
Fc1c2c(ccc1)C(N=C2N)(c1cc(C#N)c(OC)c(c1)C)c1cc(ccc1)-c1cncnc1	BACE_659	1	null	7.379864	449.479	4.1606	5	0	4	34	0	1	5	97.18	80.586998	128.34509	61.213001	1	0	0	0	0	1	0	1	1	1	0	1	1	0	0	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	2	0	0	0	0	12	0	1	1	10	0	1	1	0	0	1	0	1	2	0	0	0	0	1	0	1	0	0	0	0	0	7.4809	0	0	0	0	37.966301	0	3.1973	1.0843	15.8339	0	-0.2681	9.4088	0	0	11.5879	0	6.5735	10.947	0	0	0	0	7.7135	0	17.7054	0	0	0	0	0	3.7405	0	0	0	0	3.1639	0	3.1973	1.0843	1.5834	0	-0.2681	9.4088	0	0	11.5879	0	6.5735	5.4735	0	0	0	0	7.7135	0	17.7054	0	0	0	0	0	188	512	233	534	66	25.254532	1.952153	2.101771	0.19899	3,010	5.365419	30.194582	29	2.659107	0.179009	872.33826	154.25867	175.25993	73	13,134	22,839	30.709343	13	13,771	41,240	177.05882	112	2,212	148	38.280365	6.953969	2.406949	734	338	9.941176	1.304498	18.58062	10.591081	8.063564	6.138931	4.586522	2.773519	0.546489	0.278713	0.143992	0.073963	0.039883	0.019953	2,262.5459	218.58311	2.949678	6,264	0.836138	7	5.111111	4.013889	2.451667	1.813056	1.360952	0.894168	0.603198	0.335316	0.152637	0.184211	0.09127	0.060816	0.035024	0.026663	0.020014	0.013971	0.01117	0.008824	0.006636	0.451963	11,590	87.71537	154.25867	102.94192	17.5	72	40	0	37	0	0	0	0	9	0	0	0	0	0	0	0	0	0	2,321.3691	2,322.7698	2,320.3918	2,631.2009	2,715.6074	1.901003	1.900052	1.901576	1.716088	1.673314	13	7	0.857143	1.477899	23.871668	16.489567	14.793553	13.446387	11.98887	8.484736	23.871668	16.489567	14.793553	13.446387	11.98887	8.284751	0.702108	0.433936	0.264171	0.162005	0.104251	0.061827	4.105194	360.38138	25.584888	10.739344	7.25981	8.081321	0.584508	0.373456	0.220699	0.123026	80.583336	0	0	1	4	0	0	34	38	27	29	5	3	0.6	1.666667	55	-26	0.794118	-1.925926	0.111111	484.71735	0	484.71735	35.567368	71.11351	95.740456	31.595757	46.311836	24.009155	0	0	17.775217	162.60406	9.751966	22.559864	36.658752	18.28244	0	51.479984	45.655769	72.012337	160.14613	68.170113	0	0	0	0	659	5-[3-amino-4-fluoro-1-(3-pyrimidin-5-ylphenyl)isoindol-1-yl]-2-methoxy-3-methylbenzonitrile	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,4-dicyano-3,5-dimethyltetrahydropyrimidin-1-yl group at position 1, a methyl group at position 3, and a p-cyanophenyl group at position 5. It is a nitrile, a member of pyrazoles, a member of cyclopropanes and a ketone." }
O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C	BACE_660	1	null	7.376751	518.66699	4.6575	5	3	6	38	0	2	4	97.290001	81.334999	137.489	68.294998	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	3	0	7	0	0	10	3	0	1	7	0	0	0	1	1	0	0	0	1	0	0	1	1	2	0	0	0	0	0	0	0	14.0762	0	19.1248	0	0	40.429501	4.9663	0	1.2794	17.696501	0	0	0	5.2382	6.0614	0	0	0	6.5988	0	0	17.933901	17.911699	18.1458	0	0	0	0	0	0	0	4.6921	0	2.7321	0	0	4.043	1.6554	0	1.2794	2.5281	0	0	0	5.2382	6.0614	0	0	0	6.5988	0	0	17.933901	17.911699	9.0729	0	0	0	0	0	0	0	192	459	218	458	58	27.333973	1.932203	2.053027	0.191271	4,925	7.00569	34.340809	23	3.096649	0.213127	1,059.6962	163.90686	210.52834	81.5	21,056	31,569	39.052631	11	22,017	48,790	259.21054	177	3,124	198	38.69371	6.318381	2.08857	1,076	505	13.289474	1.921053	22.651823	13.598054	10.366539	6.79037	4.629411	2.821077	0.596101	0.33166	0.188483	0.101349	0.055776	0.032426	3,749.5	247.46895	5.242576	3,168	0.99498	8	3.111111	2.3125	2.057778	1.277778	0.937143	0.618056	0.624843	0.30375	0.185899	0.195122	0.056566	0.039871	0.035479	0.020609	0.014875	0.009089	0.009918	0.005956	0.004647	0.387485	24,911	89.668747	163.90686	114.49698	20.25	18	64	0	0	0	0	38	0	0	0	0	0	0	0	0	0	0	0	4,176.1011	4,179.6475	4,176.8452	5,345.1279	5,628.9326	1.606611	1.605215	1.606323	1.258316	1.195398	17	9	0.888889	1.366316	26.907202	18.368214	16.482288	12.901171	10.424604	7.296527	26.907202	18.368214	16.482288	12.901171	10.424604	7.296527	0.708084	0.448005	0.299678	0.192555	0.125598	0.083868	4.688508	362.76764	30.947056	15.851901	13.483948	12.909728	0.57406	0.321315	0.16861	0.095155	81.333336	0	0	0	3	0	1	38	41	28	30	4	2	0.5	2	58	-28	0.736842	-2	0.071429	698.63501	1.780932	696.85406	78.46125	102.43847	77.959541	19.503931	10.296313	5.065188	4.988153	0	7.407086	392.51505	37.923359	17.938335	16.22077	0	0	63.511436	69.58419	196.87347	224.97829	23.654478	7.407086	15.87979	0	24.663788	660	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of 6-(1-hydroxycyclohexyl)-4-isopropylpiperazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-(1-hydroxycyclohexyl)-4-isopropylpiperazine." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)C(F)F)cc2)ccc1F)N	BACE_661	1	null	7.376751	480.33621	3.9474	5	1	6	33	0	1	3	98.830002	114.752	97.193802	43.633999	1	0	1	0	0	1	1	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	1	0	1	0	0	6	1	0	2	5	0	3	1	0	1	0	0	1	1	0	0	0	1	2	0	7	0	0	0	0	0	2.9964	0	0.0671	0	0	12.4275	-3.5746	0	0.2253	1.5833	0	-8.8073	8.3609	0	3.8678	0	0	5.1523	4.703	0	0	0	14.5815	11.2385	0	109.3107	0	0	0	0	0	2.9964	0	0.0671	0	0	2.0713	-3.5746	0	0.1127	0.3167	0	-2.9358	8.3609	0	3.8678	0	0	5.1523	4.703	0	0	0	14.5815	5.6192	0	15.6158	0	0	0	0	0	178	754	211	599	59	21.265547	1.699571	1.904864	0.216851	3,496	6.621212	30.745584	26	3.035889	0.238561	53,916.324	135.69437	176.12683	81.5	14,482	33,110	35.25436	14	14,513	75,001	211.87878	155	1,877	148	93.634125	6.492714	6.009747	877	423	12.818182	2.088154	16.590832	9.033835	7.007829	4.672984	2.844678	1.540101	0.502752	0.25811	0.129775	0.06872	0.035558	0.017702	2,841.6667	145.2325	5.697867	216	0.774329	11.5	6.666667	3.375	2.928889	1.354167	0.890612	0.737847	0.468632	0.294375	0.26834	0.328571	0.123457	0.057203	0.056325	0.026552	0.021722	0.021701	0.013389	0.00892	0.009584	0.657842	17,614	78.032051	135.69437	100.86936	23.25	35	75	0	241	0	0	28	0	176	0	0	0	0	198	0	0	0	0	2,694.3572	2,701.877	2,687.3042	4,136.6221	4,549.5425	2.006825	2.002115	2.010513	1.357681	1.24599	16	8	1	1.549831	24.604084	15.248656	15.753374	12.48248	8.818838	6.408162	24.604084	15.248656	15.753374	12.48248	8.818838	6.408162	0.745578	0.435676	0.291729	0.183566	0.110235	0.073657	4.08819	303.35352	27.180332	10.291894	8.056431	8.476882	0.617532	0.359357	0.160831	0.091216	114.75	0	0	0	3	0	0	33	35	18	18	3	3	1	1	33	-15	0.545455	-1.666667	0.166667	472.35455	0	472.35455	36.517349	41.946434	75.941307	29.152302	48.390018	15.429726	76.773331	0	17.775217	130.42885	9.751966	40.543346	115.51899	36.036945	0	0	53.205711	40.202946	97.409721	63.347111	-5.536391	9.75903	7.691464	4.423702	661	None	{ "generated_text": "The molecule is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a 2,6-difluorobenzoyl group, while the hydrogens attached to the nitrogen are replaced by methyl groups. It is an oxazolidine, a carbamate ester, an organofluorine compound, an aromatic ether and a substituted aniline." }
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C	BACE_662	1	null	7.366531	618.71167	2.162	5	4	12	43	1	4	4	141.16	113.419	157.79379	72.720001	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	1	0	0	2	0	7	0	0	10	3	0	1	8	0	0	0	1	1	0	0	0	0	1	0	2	3	1	0	2	0	0	1	0	0	7.8074	0	16.024799	0	0	33.356899	2.275	0	0.9443	12.9159	0	0	0	4.852	5.7407	0	0	0	0	3.2429	0	33.341702	52.299599	7.9927	0	35.178398	0	0	-2.7719	0	0	3.9037	0	2.2893	0	0	3.3357	0.7583	0	0.9443	1.6145	0	0	0	4.852	5.7407	0	0	0	0	3.2429	0	16.670799	17.433201	7.9927	0	17.589199	0	0	-2.7719	0	0	222	633.02368	256	502.92307	68	29.531199	1.823322	1.98729	0.184018	6,874	7.612403	37.898933	28	3.191076	0.202984	105,086.23	195.38542	247.13548	95.166664	28,906	48,908.23	54.239048	15	29,810	84,836.922	319.72092	214	4,546	259	83.657921	6.585625	5.364628	1,266	601	13.976745	2.027042	24.470322	14.757874	11.530354	8.087514	5.726087	3.264957	0.569077	0.320823	0.17739	0.101094	0.056694	0.031394	6,055	354.69434	5.715581	1,296	0.96247	11.5	4.888889	3.5625	2.542222	2.006944	1.426939	0.725694	0.826153	0.509375	0.454852	0.25	0.075214	0.05239	0.038519	0.029954	0.019819	0.009941	0.01271	0.007603	0.006689	0.496149	37,034	103.53947	195.38542	137.88235	25.027779	18	116	17	50	0	0	136	38	132	0	0	24	0	4	0	0	0	0	5,628.8604	5,748.2148	5,626.8359	7,422.396	7,765.981	1.713783	1.679958	1.714169	1.317015	1.260502	18	9	1	1.412157	31.39769	21.265844	20.584242	15.957652	13.168574	8.612001	31.14769	20.444729	19.279554	14.855189	12.152093	7.988875	0.724365	0.444451	0.296609	0.18569	0.120318	0.076816	4.964449	433.87811	36.222439	16.978306	14.780197	14.302223	0.587154	0.332215	0.171679	0.093994	112.97222	0	0	0	4	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	734.52783	1.780932	732.74689	68.367836	119.30713	110.50153	9.751966	10.296313	21.1099	0	0	35.550434	359.64273	44.809891	17.938335	42.329433	33.175568	0	17.159994	88.721268	191.43237	214.98409	35.244987	0	24.068117	0	24.663788	662	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." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(O)C)C	BACE_663	1	null	7.366531	592.67438	1.701	5	4	13	41	1	4	3	141.16	111.419	150.2536	69.823997	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	1	0	0	4	0	3	0	0	10	3	0	1	8	0	0	0	1	1	0	0	0	0	1	0	2	3	1	0	2	0	0	1	0	0	14.7381	0	6.906	0	0	32.8209	2.1769	0	0.881	12.4868	0	0	0	4.8196	5.6529	0	0	0	0	2.9128	0	32.956799	50.246799	7.9578	0	34.928799	0	0	-2.88	0	0	3.6845	0	2.302	0	0	3.2821	0.7256	0	0.881	1.5608	0	0	0	4.8196	5.6529	0	0	0	0	2.9128	0	16.478399	16.748899	7.9578	0	17.464399	0	0	-2.88	0	0	208	619.02368	237	485.76923	63	26.75861	1.738516	1.920622	0.193316	6,106	7.446342	36.520195	25	3.095477	0.208212	1,510,008.6	180.61591	232.72372	91.166664	25,060	43,878.309	50.881618	15	25,177	76,764.922	297.85367	197	4,135	241	79.873306	6.41377	5.36675	1,136	553	13.487804	1.964307	23.641893	13.595966	10.665924	7.068368	4.461144	2.660285	0.576632	0.316185	0.174851	0.098172	0.051278	0.029234	5,488.3335	227.04794	5.563658	216	0.948556	12	4.666667	3.25	2.448889	2.020833	1.385306	0.65625	0.781557	0.525	0.463116	0.27907	0.076503	0.051587	0.040146	0.032077	0.020676	0.009943	0.013026	0.008203	0.007351	0.531231	32,203	96.431488	180.61591	131.59242	24.527779	18	116	17	50	0	0	136	38	132	0	0	24	0	4	0	0	0	0	4,973.4165	5,089.0649	4,971.417	6,579.8818	6,875.7827	2.022254	1.982548	2.022776	1.555731	1.489682	17	9	0.888889	1.663992	30.569262	20.154615	20.004084	14.570137	10.965737	7.333492	30.319262	19.260279	18.593399	13.769274	10.544143	7.041971	0.739494	0.447913	0.30481	0.19124	0.121197	0.077384	4.75555	395.42618	35.856857	16.622942	14.80874	14.537718	0.591725	0.32671	0.158976	0.08819	110.97222	0	0	0	3	0	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	715.42694	1.780932	713.646	71.181831	119.30713	110.50153	9.751966	10.296313	21.1099	0	0	35.550434	337.72784	44.809891	17.938335	42.329433	33.175568	0	17.159994	79.82254	175.37384	220.84045	35.244987	0	24.068117	0	24.663788	663	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." }
S1(=O)(=O)CC(Cc2cc(OCCF)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_664	1	null	7.366531	497.61819	2.3146	3	3	9	34	0	4	3	114.61	88.667999	127.9596	57.722	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	3	0	6	0	0	6	3	0	0	6	0	1	1	1	0	0	0	0	0	0	0	1	2	1	0	2	0	0	1	0	0	15.0453	0	10.7308	0	0	23.5068	3.8176	0	0	11.2532	0	1.7824	9.2231	4.9885	0	0	0	0	0	0	0	17.545799	35.276299	7.9028	0	35.248402	0	0	-2.4134	0	0	5.0151	0	1.7885	0	0	3.9178	1.2725	0	0	1.8755	0	1.7824	9.2231	4.9885	0	0	0	0	0	0	0	17.545799	17.638201	7.9028	0	17.624201	0	0	-2.4134	0	0	178	469.02368	205	352.46155	54	22.364161	1.74359	1.930481	0.211458	3,759	6.700535	31.477316	24	3.114122	0.231142	31,227.969	139.47717	182.86003	74.666664	15,529	25,543.309	38.131489	13	15,570	41,455.691	221.11765	157	2,180	168	62.564365	6.293226	5.151002	918	444	13.058824	2.179931	20.228487	12.139435	10.901004	6.938717	5.148687	3.274634	0.594956	0.337207	0.205679	0.110138	0.065173	0.038525	3,146.1667	156.19826	5.532546	216	1.01162	10.5	4.444445	3.3125	2.6	1.416667	0.977143	0.836806	0.686571	0.438125	0.222936	0.291667	0.083857	0.061343	0.052	0.028912	0.020357	0.017078	0.014608	0.010686	0.006557	0.580507	18,694	78.959984	139.47717	109.0426	19.777779	9	48	11	28	0	0	35	13	62	0	0	17	0	7	0	0	0	0	3,129.9182	3,200.4766	3,127.9954	3,965.6807	4,115.5493	1.884303	1.837666	1.885095	1.516467	1.470563	17	9	0.888889	1.577146	25.345648	16.74555	17.22274	12.431615	10.153796	7.586525	25.095648	15.891997	15.936509	11.61684	9.123767	6.660981	0.738107	0.441444	0.300689	0.184394	0.115491	0.078364	4.250554	309.66574	28.945957	12.283958	11.127211	10.457969	0.597864	0.327195	0.162631	0.096035	88.222221	0	0	0	3	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	618.16351	1.780932	616.38263	63.468201	71.510376	86.719269	9.751966	7.938765	15.429726	0	0	17.775217	345.57001	28.171394	12.853045	69.589119	0	0	56.657166	27.648426	154.64345	191.80591	43.942917	0	8.188327	0	24.663788	664	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(OC(C)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_665	1	null	7.366531	493.6543	2.6403	3	3	8	34	0	4	3	114.61	83.000999	132.5256	59.647999	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	5	0	4	0	0	6	4	0	0	6	0	1	1	1	0	0	0	0	0	0	0	1	2	1	0	1	0	0	1	0	0	24.0145	0	9.0715	0	0	24.1632	5.5671	0	0	12.4054	0	1.814	9.5685	5.0667	0	0	0	0	0	0	0	17.7377	35.641102	8.823	0	18.7633	0	0	-2.3475	0	0	4.8029	0	2.2679	0	0	4.0272	1.3918	0	0	2.0676	0	1.814	9.5685	5.0667	0	0	0	0	0	0	0	17.7377	17.820601	8.823	0	18.7633	0	0	-2.3475	0	0	180	423.02368	207	346.46155	54	22.076477	1.714286	1.914216	0.212831	3,728	6.645276	31.414772	25	3.043818	0.229026	72,356.977	140.16779	182.60918	73.166664	15,401	23,422.154	37.211071	14	15,434	35,306.152	219.29411	156	2,152	138	55.524296	6.410101	5.107009	876	424	12.470589	2.207613	21.01366	12.473901	11.530166	6.96667	5.232175	3.327495	0.618049	0.346497	0.213522	0.110582	0.065402	0.038692	3,115.1667	154.65919	5.513428	216	1.039492	11.5	4.444445	3.4375	2.68	1.5	0.955918	0.840278	0.711262	0.496875	0.210489	0.319444	0.082305	0.063657	0.052549	0.03	0.019915	0.017878	0.014818	0.01183	0.006014	0.612397	18,372	79.410019	140.16779	107.02524	19.027779	9	48	11	11	0	0	35	13	27	0	0	7	0	0	0	0	0	0	3,106.1682	3,179.3938	3,105.3799	3,886.697	4,010.9177	1.897732	1.848935	1.898067	1.538512	1.497598	16	8	1	1.58818	25.508783	16.601393	17.71006	12.2773	10.223115	7.616133	25.258783	15.747839	16.42383	11.462525	9.193085	6.690589	0.742905	0.43744	0.304145	0.181945	0.114914	0.077798	4.211758	311.62289	29.003893	11.87462	11.164441	10.129712	0.607178	0.323188	0.161429	0.095388	82.555557	0	0	0	3	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	640.32819	1.780932	638.54724	70.779007	71.510376	86.719269	9.751966	7.938765	15.429726	0	0	17.775217	360.42386	28.171394	12.853045	51.570648	0	0	56.657166	48.259876	220.38809	153.07722	36.498634	0	8.188327	0	24.663788	665	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of erlotinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an erlotinib." }
s1cc(cc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_667	1	null	7.356547	499.63559	3.6934	2	3	9	35	0	2	4	94.18	83.417999	133.55881	62.855999	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	1	0	0	0	1	0	7	0	0	10	2	0	1	6	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	1	0	0	0	3.7841	0	22.1078	0	0	36.0821	2.3427	0	1.315	11.3726	0	1.8412	0	5.5598	5.7258	0	0	0	0	0	0	17.7759	16.309601	0	0	34.481499	0	2.7624	0	0	0	3.7841	0	3.1583	0	0	3.6082	1.1713	0	1.315	1.8954	0	1.8412	0	5.5598	5.7258	0	0	0	0	0	0	17.7759	16.309601	0	0	17.2407	0	2.7624	0	0	0	182	449.44446	211	413	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	76	16,610	26,424.334	35.808979	11	17,317	42,963	221.31429	156	2,286	137	45.771011	5.710197	2.33862	896	419	11.971429	1.689796	19.974939	12.221882	9.605641	7.018936	5.111057	3.12575	0.570713	0.321628	0.181239	0.10476	0.061579	0.033976	3,387.3333	241.96097	5.597481	1,080	0.964885	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	109.77962	18.944445	4	14	18	28	0	0	5	23	30	0	0	30	0	4	0	0	0	0	3,313.0596	3,329.9307	3,311.0657	3,992.2266	4,179.8843	1.606876	1.599972	1.607498	1.34631	1.29007	15	8	0.875	1.386425	25.191841	17.342974	16.013834	12.599833	10.140925	7.615432	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	28.391916	13.445411	12.651936	10.906885	0.579376	0.326419	0.181718	0.100588	83.416664	0	0	1	3	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	604.20892	1.780932	602.42804	53.039043	79.742088	90.330795	14.757373	9.205164	11.360349	0	0	35.550434	310.22369	18.41943	24.717337	35.550434	15.935058	0	30.189354	68.699318	206.06975	140.4939	23.302103	7.98017	8.188327	0	24.663788	667	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1	BACE_668	1	null	7.356547	629.4881	4.677	4	3	11	41	0	4	3	123.84	151.00101	122.8381	53.960999	0	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	0	0	4	0	0	6	4	0	0	6	0	3	1	1	0	0	0	0	0	0	0	1	2	2	0	10	0	0	1	0	0	0	0	5.7632	0	0	15.8276	-1.9253	0	0	2.792	0	-15.5593	8.4418	4.1361	0	0	0	0	0	0	0	16.759899	33.884701	11.0837	0	150.3821	0	0	-2.9716	0	0	0	0	1.4408	0	0	2.6379	-0.4813	0	0	0.4653	0	-5.1864	8.4418	4.1361	0	0	0	0	0	0	0	16.759899	16.942301	5.5418	0	15.0382	0	0	-2.9716	0	0	220	927.02368	251	636.46155	65	25.542213	1.651007	1.864477	0.197866	6,248	7.619512	36.611668	31	3.134174	0.218081	22,310,482	183.31807	233.70079	101.66666	25,470	58,387.23	51.764427	18	25,369	131,479.23	304.78049	216	3,640	216	135.58043	6.379234	7.169904	1,197	586	14.292683	2.529447	20.823589	12.255639	10.189506	6.782425	5.129184	3.066761	0.507892	0.285015	0.152082	0.091654	0.052878	0.031293	5,359.6665	221.72511	6.50107	216	0.855045	16	5.333334	4.9375	3.142222	2.055556	1.732245	1.006944	0.85941	0.568125	0.715029	0.372093	0.079602	0.075962	0.046209	0.032118	0.024746	0.015257	0.016215	0.010521	0.013241	0.672723	35,103	98.896973	183.31807	131.9117	29.777779	9	67	11	182	0	0	74	21	493	0	0	97	0	465	0	0	0	0	5,069.4883	5,183.8599	5,056.6362	7,523.8003	8,098.9639	1.99512	1.947662	1.998691	1.403061	1.319855	18	9	1	1.63142	31.215891	19.497169	22.168711	13.917273	12.302676	8.226749	30.965891	18.643616	20.882481	13.102498	11.272646	7.301206	0.755266	0.433572	0.311679	0.177061	0.116213	0.074502	4.617691	405.40469	35.391365	13.49764	13.614512	11.651217	0.619106	0.311834	0.159226	0.083518	150.55556	0	0	0	3	0	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	613.87561	1.780932	612.09467	19.250387	79.058777	86.719269	19.503931	113.40334	74.550331	0	0	17.775217	203.61433	28.171394	22.605011	51.570648	108.11083	54.055416	17.159994	41.130569	56.026463	157.1615	36.498634	0	8.188327	0.980913	32.215881	668	None	{ "generated_text": "The molecule is a sulfonium compound that is propane-1,3-diol in which the hydrogens attached to both sulfur atoms are replaced by fluorines. It is a sulfonium compound and an organic cation." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)C#N	BACE_669	1	null	7.356547	458.32059	1.2255	3	2	7	31	0	0	3	124.54	75.891998	114.1676	54.238998	1	0	1	0	0	1	0	1	1	1	1	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	1	0	1	0	2	0	0	7	0	1	3	5	2	0	0	0	3	1	0	0	0	0	1	0	2	0	0	0	0	0	0	2	0	3.2649	0	3.5843	0	0	22.084999	0	2.926	4.2668	7.13	3.8438	0	0	0	14.8502	10.493	0	0	0	0	3.2418	0	29.578699	0	0	0	0	0	0	15.3041	0	3.2649	0	1.7922	0	0	3.155	0	2.926	1.4223	1.426	1.9219	0	0	0	4.9501	10.493	0	0	0	0	3.2418	0	14.7894	0	0	0	0	0	0	7.652	0	158	428.20987	182	429.22223	46	21.095648	1.805825	1.974874	0.217723	3,251	6.991398	29.78808	20	3.211	0.269577	7,618.2773	117.86346	165.18129	67.666664	13,657	23,183.889	33.023933	11	13,924	39,654.199	209.74193	156	1,666	135	38.377438	5.365687	1.998211	914	435	14.032258	2.097815	16.499868	9.171931	6.760094	4.376932	2.85133	1.738759	0.532254	0.277937	0.146959	0.076788	0.040733	0.02201	2,797.2415	151.90277	6.916946	174	0.833812	8	3.333333	2.479167	2.172778	0.878889	0.788617	0.411494	0.302855	0.2425	0.122543	0.242424	0.072464	0.053895	0.049381	0.021972	0.024644	0.012859	0.011217	0.008981	0.004713	0.497838	17,339	68.815086	117.86346	98.560875	16.833334	101	92	0	0	94	0	12	0	0	28	0	0	0	0	0	0	4	0	2,532.2478	2,562.5081	2,532.0127	3,497.7278	3,742.1423	1.745344	1.728969	1.745364	1.262637	1.178456	18	9	1	1.372753	23.543242	15.33861	14.434772	11.104836	9.302519	6.837153	22.543242	14.761259	13.69319	10.440982	8.456458	5.969594	0.727201	0.447311	0.297678	0.183175	0.120807	0.08067	4.220761	260.94186	26.515368	12.567368	11.741118	10.749302	0.582028	0.326934	0.178895	0.102842	79.888885	0	0	1	2	0	0	31	33	15	17	3	1	0.333333	3	33	-16	0.483871	-2.133333	0.066667	491.27521	10.525093	480.75009	52.720055	51.479984	134.81789	10.921895	24.05146	8.518303	4.298225	0	0	204.46739	-0.300915	35.876671	23.825397	24.803743	0	62.39415	47.502571	81.90612	135.15753	30.107586	0	15.96034	0	34.041992	669	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of aztreonam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aztreonam." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_670	1	null	7.346788	635.76367	6.2507	4	3	16	46	0	2	4	100.41	110.836	172.2162	79.819	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	1	0	1	0	0	0	0	0	3	0	9	0	0	12	2	0	2	6	2	0	0	1	1	0	0	0	0	1	1	1	2	1	0	2	0	0	0	0	0	13.6808	0	25.712799	0	0	41.477001	1.8828	0	2.5458	9.4006	4.1646	0	0	4.9347	5.8882	0	0	0	0	4.4203	3.4316	17.8465	37.438702	8.0713	0	35.607899	0	0	0	0	0	4.5603	0	2.857	0	0	3.4564	0.9414	0	1.2729	1.5668	2.0823	0	0	4.9347	5.8882	0	0	0	0	4.4203	3.4316	17.8465	18.7194	8.0713	0	17.804001	0	0	0	0	0	230	631	266	590	71	32.016106	1.864865	2.005718	0.176732	8,358	8.075362	40.061367	26	3.327137	0.201842	37,270.965	212.9903	270.15552	101	34,763	56,432	65.321358	14	35,518	92,382	363.3913	247	5,354	286	66.95079	6.88058	2.406077	1,476	707	15.369565	2.168242	26.846529	16.014025	11.615808	8.077613	5.439745	3.457332	0.58362	0.326817	0.175997	0.095031	0.050839	0.028339	7,465.2529	409.66693	6.066576	1,044	0.98045	9	4.444445	3.951389	2.632778	1.691389	1.342222	0.934984	0.834758	0.517824	0.505569	0.183673	0.06734	0.055653	0.036065	0.022857	0.01699	0.011687	0.010567	0.006813	0.006926	0.411646	47,821	110.37423	212.9903	139.98677	26	34	102	0	72	0	0	54	0	80	0	0	0	0	4	0	0	0	0	6,988.25	6,998.3608	6,986.5005	9,208.6035	9,822.7568	1.701271	1.698905	1.701509	1.302297	1.223586	20	10	1	1.422908	33.053467	22.231115	19.286568	15.657928	12.759078	9.055116	33.053467	22.231115	19.286568	15.657928	12.759078	8.818116	0.718554	0.453696	0.292221	0.184211	0.119244	0.075369	5.220232	471.54691	38.680557	19.912107	16.435471	16.743727	0.564803	0.328225	0.1818	0.103757	110.83334	0	0	1	3	0	0	46	49	21	23	4	2	0.5	2	44	-21	0.456522	-2	0.095238	832.07849	1.780932	830.29755	90.97316	111.01847	97.218269	21.378819	9.047772	16.425537	4.298225	0	35.550434	446.16782	28.171394	35.318058	43.034393	0	0	72.410156	58.609291	280.43213	228.52637	35.014828	0	15.87979	0	34.682064	670	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide." }
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_671	1	null	7.346788	475.66391	2.581	3	3	9	33	0	4	3	114.61	75.000999	132.41521	59.738998	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	4	0	6	0	0	7	3	0	0	5	0	1	1	1	0	0	0	0	0	0	0	1	2	1	0	0	0	0	1	0	0	19.926201	0	15.0375	0	0	29.2369	4.5832	0	0	13.576	0	1.8536	9.9961	5.1592	0	0	0	0	0	0	0	17.8386	35.7953	8.997	0	0	0	0	-2.2265	0	0	4.9815	0	2.5062	0	0	4.1767	1.5277	0	0	2.7152	0	1.8536	9.9961	5.1592	0	0	0	0	0	0	0	17.8386	17.8976	8.997	0	0	0	0	-2.2265	0	0	172	365.02368	197	305.46155	51	21.958694	1.767857	1.945298	0.213401	3,512	6.651515	30.803898	23	3.120638	0.236924	12,742.994	132.82802	176.20523	69.666664	14,552	20,900.23	36.977043	12	14,625	29,988	212.84848	152	2,008	166	43.894382	5.801773	4.990596	891	430	13.030303	2.214876	20.54991	12.473631	11.094747	6.992296	5.159634	3.325478	0.622725	0.356389	0.217544	0.116538	0.068795	0.041055	2,938.3333	150.17296	5.512477	216	1.069168	10	4.222222	2.875	2.408889	1.305556	0.89551	0.720486	0.641471	0.438125	0.189879	0.285714	0.082789	0.056373	0.051253	0.027778	0.0199	0.016011	0.014918	0.010953	0.005754	0.565688	17,405	75.816261	132.82802	104.65181	17.777779	9	48	11	0	0	0	35	13	0	0	0	0	0	0	0	0	0	0	2,940.2739	3,007.3713	2,940.6108	3,632.3035	3,730.2283	1.842795	1.796188	1.842604	1.507621	1.472554	17	9	0.888889	1.548621	24.475405	16.334867	16.705271	11.920352	9.765579	7.398617	24.225405	15.481314	15.419041	11.105577	8.73555	6.473073	0.734103	0.442323	0.302334	0.185093	0.116474	0.079914	4.222765	294.73581	28.077267	12.15878	11.399048	10.34501	0.594625	0.322059	0.160529	0.096899	74.555557	0	0	0	3	0	0	33	35	18	18	3	3	1	1	33	-15	0.545455	-1.666667	0.166667	636.21497	1.780932	634.43402	70.779007	80.09037	86.719269	9.751966	7.938765	9.749552	0	0	0	371.18604	41.024441	0	33.795429	0	0	75.542885	32.09779	214.11502	175.96883	30.81846	0	8.188327	0	24.663788	671	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1	BACE_672	1	null	7.346788	397.23099	2.3662	4	1	3	26	0	1	3	89.599998	68.807999	95.498596	43.813	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	1	0	1	0	2	0	0	5	0	0	2	6	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	2	0	3.9313	0	3.2243	0	0	12.8169	0	0	1.6645	5.4563	0	0.134	9.0661	0	4.1922	0	0	6.3788	4.8947	0	0	0	14.4049	7.9563	0	17.4153	0	0	0	13.5895	0	3.9313	0	1.6122	0	0	2.5634	0	0	0.8322	0.9094	0	0.134	9.0661	0	4.1922	0	0	6.3788	4.8947	0	0	0	14.4049	7.9563	0	17.4153	0	0	0	6.7947	0	138	395.20987	162	378.22223	43	17.799812	1.803468	1.982995	0.237024	1,713	5.270769	24.884954	20	2.703665	0.237631	669.31604	97.301895	126.44996	58.166668	7,288	12,421.333	20.366863	10	7,390	21,030.863	131.76923	95	956	96	42.533638	6.368891	2.232816	561	266	10.230769	1.461538	13.723132	7.627282	6.00251	3.85079	2.66153	1.296148	0.527813	0.272403	0.146403	0.074054	0.039724	0.020252	1,374.6666	88.48642	4.346999	216	0.817209	7.5	4	2.8125	1.737778	1	0.568163	0.447917	0.390275	0.154375	0.185695	0.267857	0.097561	0.065407	0.043444	0.030303	0.018328	0.01659	0.016261	0.006432	0.011606	0.562184	6,821	59.219795	97.301895	84.015251	14.583333	35	42	0	23	60	0	8	0	12	32	0	0	0	0	20	0	4	0	1,301.7483	1,325.6234	1,300.4249	1,750.9524	1,860.8448	2.075482	2.04804	2.076986	1.568701	1.478601	13	7	0.857143	1.589187	19.896976	12.858863	12.669798	9.987159	8.797513	5.056125	18.896976	12.281513	11.890759	9.393043	8.020577	4.726182	0.726807	0.438625	0.290019	0.180635	0.11971	0.073847	3.628881	218.8208	21.559149	9.116195	7.661258	7.55913	0.598306	0.345923	0.184038	0.094304	68.805557	0	0	0	3	0	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	398.65179	0	398.65179	43.069584	28.7836	93.285645	10.921895	12.353073	14.198477	4.699446	0	17.775217	173.56487	10.004236	40.498199	33.738289	0	0	53.814152	44.625713	51.12484	114.864	42.290913	0	0	7.691464	0	672	N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide	{ "generated_text": "The molecule is an ether that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a 4-chloro-3-(difluoromethyl)benzyl group at position 2. It is a metabolite of the insecticide chrysanthemic acid. It has a role as a marine xenobiotic metabolite. It is an ether, a member of monochlorobenzenes, a member of thiadiazoles, a tertiary amino compound and a member of pyridines." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_674	1	null	7.337242	587.6778	2.1566	5	4	14	42	0	4	4	124.58	105.918	148.20689	67.080002	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	0	7	0	0	7	4	0	3	5	0	1	0	1	2	0	0	0	0	1	0	1	3	1	0	2	0	0	0	0	0	12.1502	0	18.6784	0	0	23.3526	5.6063	0	4.385	7.6693	0	0.7385	0	4.9582	11.9459	0	0	0	0	3.9642	0	17.873301	54.515202	8.0522	0	35.4963	0	0	0	0	0	4.0501	0	2.6683	0	0	3.3361	1.4016	0	1.4617	1.5339	0	0.7385	0	4.9582	5.9729	0	0	0	0	3.9642	0	17.873301	18.1717	8.0522	0	17.7481	0	0	0	0	0	218	611	254	542	65	28.838051	1.819495	1.986989	0.186216	6,618	7.686411	37.384865	28	3.232717	0.210919	98,757.609	186.93944	240.75075	94	27,934	46,925	54.904762	15	28,901	80,880	315.14285	211	4,374	250	74.964119	6.564119	2.421149	1,245	589	14.023809	2.122449	24.368406	14.472345	11.579594	8.220588	5.822012	3.827904	0.5802	0.321608	0.180931	0.102757	0.058808	0.035118	5,987.2666	358.79562	6.001434	540	0.964823	11.5	4.944445	4.131945	2.605556	1.7575	1.197596	0.900191	0.676272	0.446258	0.470566	0.255556	0.081056	0.063568	0.038317	0.026231	0.019316	0.014065	0.010734	0.007438	0.00759	0.516282	36,288	99.710915	186.93944	126.92365	24.5	33	125	0	70	0	0	92	0	106	0	0	0	0	4	0	0	0	0	5,786.8154	5,795.3364	5,785.1289	7,672.332	8,192.043	1.556888	1.554671	1.557149	1.183562	1.110707	18	9	1	1.370544	30.440582	19.99004	18.665501	14.577744	11.826729	8.111261	30.440582	19.99004	18.665501	14.002829	11.826729	7.772185	0.724776	0.444223	0.291648	0.181855	0.119462	0.075458	4.964622	416.07254	34.749744	17.543432	14.691322	14.514995	0.586357	0.336015	0.181199	0.098726	107.41666	1	0	1	2	0	0	42	45	20	20	4	4	1	1	36	-16	0.47619	-1.6	0.2	752.58649	6.230293	746.3562	86.174316	71.162086	130.67935	14.201327	5.29251	16.425537	0	0	35.550434	393.10092	28.171394	60.594009	43.034393	0	0	17.159994	67.826744	260.15579	179.33723	39.514297	7.98017	24.148668	0	24.663788	674	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)C(O)C[NH2+]C1(CCC(=O)NC1)c1cc(ccc1)C(C)(C)C	BACE_676	1	null	7.327902	488.58981	1.8962	3	4	9	35	0	3	3	95.040001	89.334999	128.9465	58.439999	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	4	0	5	0	0	7	2	0	2	5	0	2	0	1	2	0	0	0	0	0	0	1	2	0	0	2	0	0	0	0	0	19.093901	0	12.6557	0	0	25.8165	2.1756	0	2.851	9.2326	0	3.2989	0	5.3637	11.5298	0	0	0	0	0	0	17.7817	32.764599	0	0	34.5625	0	0	0	0	0	4.7735	0	2.5311	0	0	3.6881	1.0878	0	1.4255	1.8465	0	1.6495	0	5.3637	5.7649	0	0	0	0	0	0	17.7817	16.382299	0	0	17.2813	0	0	0	0	0	182	485	209	432	55	23.057306	1.75	1.932434	0.208255	3,818	6.416807	31.841587	24	2.825134	0.210802	29,099.699	147.62935	187.84995	77.5	15,778	26,856	35.366531	13	15,827	45,024	218.17143	153	2,281	132	55.218204	5.688635	2.376613	825	399	11.4	1.588571	20.828676	12.001025	10.559686	6.683855	4.641242	2.866002	0.595105	0.324352	0.19555	0.104435	0.058016	0.032943	3,368.6667	162.59665	5.399767	216	0.973056	11.5	4.666667	2.875	2.044444	1.958333	1.158367	0.887153	0.714538	0.356875	0.384144	0.310811	0.08642	0.052273	0.03786	0.03497	0.019633	0.01613	0.014011	0.007758	0.009369	0.579866	17,641	82.400314	147.62935	103.00725	20.25	14	45	0	50	0	0	24	0	56	0	0	0	0	4	0	0	0	0	3,307.8572	3,311.8711	3,305.9453	4,085.2124	4,309.5591	1.926605	1.924457	1.927317	1.57553	1.498792	14	7	1	1.681129	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	0.737222	0.442586	0.303632	0.181621	0.117292	0.074814	4.253456	326.8941	29.438499	12.618457	11.43428	10.613383	0.597438	0.319986	0.16216	0.095778	89.333336	0	0	0	3	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	645.10126	23.105251	621.99603	79.399139	46.453693	104.76085	21.32432	7.938765	11.360349	0	0	35.550434	338.31369	18.41943	49.434673	35.550434	0	0	56.657166	27.648426	260.5719	114.66879	33.337967	7.98017	16.168497	0	24.663788	676	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of rolapitant. It is a conjugate acid of a rolapitant." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)C	BACE_677	1	null	7.327902	459.59171	4.0718	2	3	9	33	0	2	3	65.940002	79.250999	125.5261	57.002998	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	3	0	7	0	0	7	3	0	1	5	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	0	0	0	0	13.9708	0	22.7969	0	0	26.5446	4.8379	0	1.3632	9.8402	0	1.999	0	5.7076	5.7963	0	0	0	0	0	0	17.929199	16.4132	0	0	34.655602	0	0	0	0	0	4.6569	0	3.2567	0	0	3.7921	1.6126	0	1.3632	1.968	0	1.999	0	5.7076	5.7963	0	0	0	0	0	0	17.929199	16.4132	0	0	17.327801	0	0	0	0	0	168	417	193	378	51	22.364161	1.808219	1.969347	0.211458	3,288	6.227273	30.411095	21	2.828169	0.21749	4,983.9106	134.81674	174.13583	72	13,678	21,946	31.250689	11	13,789	34,524	199.27272	141	1,923	119	45.598557	5.664372	2.334426	773	372	11.272727	1.553719	19.911991	12.03317	9.792975	6.85515	5.038495	2.999229	0.603394	0.343805	0.199857	0.114253	0.066296	0.038452	2,921	149.28708	5.366634	216	1.031415	9	3.777778	2.5625	1.715556	1.5625	0.916735	0.706597	0.500882	0.294375	0.284971	0.257143	0.077098	0.050245	0.033638	0.030048	0.017297	0.01442	0.011131	0.007548	0.007702	0.498568	14,831	76.354012	134.81674	97.808846	18.5	4	14	0	28	0	0	5	0	30	0	0	0	0	4	0	0	0	0	2,869.8096	2,873.0916	2,867.9285	3,476.335	3,654.3628	1.869417	1.867463	1.870223	1.555695	1.484852	14	7	1	1.642311	24.009861	15.681178	14.715425	10.961625	9.158957	5.963337	24.009861	15.681178	14.715425	10.961625	9.158957	5.963337	0.727572	0.448034	0.300315	0.182694	0.120513	0.076453	4.175768	298.1474	27.469584	12.725267	10.996275	10.592661	0.583033	0.323	0.173035	0.096984	79.25	0	0	0	3	0	0	33	35	18	18	3	3	1	1	33	-15	0.545455	-1.666667	0.166667	627.00519	1.780932	625.22424	71.958458	71.162086	68.80648	0	7.938765	11.360349	0	0	35.550434	360.22858	18.41943	24.717337	35.550434	0	0	50.8008	42.403511	282.77182	108.20742	23.302103	7.98017	8.188327	0	24.663788	677	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." }
S1c2c(cc(cc2)-c2cc(ccc2)C#N)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_679	1	null	7.327902	376.4747	3.1847	3	0	2	27	0	1	4	107.78	62.001999	108.0551	48.327999	1	0	1	0	0	1	0	1	1	1	0	1	1	0	0	1	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	3	0	1	0	0	7	0	1	2	5	0	2	1	0	0	1	0	1	0	1	0	0	1	0	0	0	1	0	0	0	0	13.0324	0	2.3199	0	0	23.7775	0	3.0381	2.5381	10.0374	0	1.3687	9.4307	0	0	10.7043	0	6.6873	0	2.9782	0	0	16.563601	0	0	0	3.176	0	0	0	0	4.3441	0	2.3199	0	0	3.3968	0	3.0381	1.2691	2.0075	0	0.6844	9.4307	0	0	10.7043	0	6.6873	0	2.9782	0	0	16.563601	0	0	0	3.176	0	0	0	0	154	350.44446	189	373.33334	51	19.186106	1.840909	2.035205	0.2283	1,678	4.780627	25.004404	26	2.509362	0.204534	1,126.1749	109.35252	129.66862	57	7,294	11,557.667	20.773663	12	7,483	18,457	124.2963	86	1,034	103	26.796991	6.170332	2.230391	519	241	8.925926	1.278464	15.484046	8.732803	7.636524	5.125442	3.825558	2.453069	0.573483	0.291093	0.162479	0.078853	0.042984	0.022301	1,187.6952	108.69191	2.86619	1,050	0.87328	8.5	4.444445	3.548611	2.485	1.608333	0.718458	0.583369	0.33738	0.279383	0.147844	0.283333	0.094563	0.069581	0.050714	0.03422	0.019418	0.020835	0.012976	0.013969	0.01232	0.599608	5,993	66.407356	109.35252	82.560211	13.444445	36	19	24	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	1,291.631	1,343.1115	1,291.6818	1,475.2642	1,482.2965	2.054305	1.962916	2.054254	1.80832	1.813463	11	6	0.833333	1.572064	19.75053	13.135687	13.590946	11.471569	9.869456	7.654138	19.396976	12.754786	12.748141	10.75736	9.01557	6.637072	0.718407	0.42516	0.271237	0.165498	0.101299	0.06321	3.585115	255.61693	20.759876	7.637285	5.997408	5.872189	0.608245	0.36513	0.201037	0.120441	62	0	0	1	3	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	419.11508	0	419.11508	50.678848	45.510311	63.437569	0	36.015522	1.16258	0	0	0	222.31024	0	30.791382	9.706819	18.7297	17.065081	46.35144	42.682007	127.93018	94.249786	20.071724	3.556777	7.98017	0	0	679	3-(2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-thiochromene-4,4'-imidazole]-6-yl)benzonitrile	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 2,4-dimethylthio, p-cyanophenyl, and amino groups, respectively. It is a nitrile, a member of pyrazoles, a nitrile and a member of thiocyanates." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CC)C	BACE_680	1	null	7.318759	499.64551	1.3316	3	3	9	35	0	3	4	116.63	81.751999	133.7964	62.077999	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	1	0	0	3	0	6	0	0	8	2	0	1	4	2	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	1	0	0	13.4071	0	14.9245	0	0	30.566999	2.6076	0	1.2175	9.4634	4.6798	0	0	5.0675	5.9962	0	0	0	0	3.1563	3.8599	17.350901	51.7258	0	0	0	0	0	-2.7182	0	0	4.469	0	2.4874	0	0	3.8209	1.3038	0	1.2175	2.3659	2.3399	0	0	5.0675	5.9962	0	0	0	0	3.1563	3.8599	17.350901	17.241899	0	0	0	0	0	-2.7182	0	0	186	437.02368	222	380.92307	63	24.561384	1.85022	2.017288	0.201778	3,652	6.137815	31.596478	26	2.685689	0.201548	6,487.7275	152.30109	186.26898	74.666664	15,516	23,355.924	33.56245	13	15,952	35,916.383	208.68571	146	2,194	156	47.692387	6.515669	5.268572	803	377	10.771428	1.531429	20.866985	12.805136	9.921883	7.433717	5.010618	3.573159	0.5962	0.336977	0.180398	0.100456	0.053304	0.028816	2,989.3826	213.5349	4.544463	1,140	1.010932	8	4.666667	3.104167	2.865556	1.753611	1.233515	0.630244	0.501386	0.503133	0.36089	0.210526	0.084848	0.049272	0.046976	0.029227	0.021641	0.01212	0.010668	0.010705	0.008202	0.475984	16,207	85.630623	152.30109	112.92199	18.777779	37	90	20	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	2,900.5981	2,988.9727	2,900.9985	3,744.4414	3,858.5896	1.873075	1.819983	1.872818	1.460563	1.415172	13	7	0.857143	1.484666	25.414562	17.566666	16.795862	14.228228	10.801489	9.015101	25.164562	16.74555	15.448901	13.110522	10.029612	7.981216	0.718987	0.440672	0.280889	0.177169	0.106698	0.067069	4.271119	345.72879	28.506578	12.569637	9.037293	10.237638	0.585408	0.347224	0.181276	0.110918	81.305557	0	0	1	2	1	0	35	38	19	24	4	-1	-0.25	-4	49	-25	0.542857	-2.631579	-0.052632	619.72266	1.780932	617.94171	73.152412	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	327.35626	18.118513	17.938335	6.779002	33.175568	0	53.205711	41.086876	209.93895	181.22778	17.478146	0.230159	15.87979	0	24.663788	680	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." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)=C)c1cc(ccc1)C(C)(C)C	BACE_681	1	null	7.318759	485.629	4.3337	2	3	9	35	0	2	3	65.940002	84.334999	134.3273	60.189999	1	1	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	4	1	6	0	0	7	2	0	2	5	0	2	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	0	0	0	0	19.511999	7	18.291	0	0	26.830299	2.4433	0	4.7419	9.9127	0	3.8319	0	5.6989	5.817	0	0	0	0	0	0	18.0653	16.521099	0	0	34.854099	0	0	0	0	0	4.878	7	3.0485	0	0	3.8329	1.2216	0	2.3709	1.9825	0	1.916	0	5.6989	5.817	0	0	0	0	0	0	18.0653	16.521099	0	0	17.427099	0	0	0	0	0	182	441	209	404	55	23.057306	1.75	1.932434	0.208255	3,818	6.416807	31.841587	24	2.825134	0.210802	29,099.699	147.62935	187.84995	76	15,778	25,340	35.366531	13	15,827	39,808	218.17143	153	2,281	132	48.665806	5.715988	2.34468	825	399	11.4	1.588571	21.334641	12.400455	11.032956	7.134006	4.993404	3.176203	0.609561	0.335147	0.204314	0.111469	0.062418	0.036508	3,368.6667	162.59665	5.399767	216	1.005442	11.5	4.666667	2.875	2.044444	1.958333	1.158367	0.887153	0.714538	0.356875	0.384144	0.310811	0.08642	0.052273	0.03786	0.03497	0.019633	0.01613	0.014011	0.007758	0.009369	0.579866	17,641	82.400314	147.62935	101.97578	19.5	4	14	0	28	0	0	5	0	30	0	0	0	0	4	0	0	0	0	3,334.3928	3,337.9766	3,332.4087	4,000.5051	4,195.6523	1.912713	1.910824	1.913454	1.605386	1.53538	14	7	1	1.681129	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	0.737222	0.442586	0.303632	0.181621	0.117292	0.074814	4.253456	326.8941	29.438499	12.618457	11.43428	10.613383	0.597438	0.319986	0.16216	0.095778	84.333336	0	0	0	3	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	665.71399	23.105251	642.6087	89.583488	46.453693	68.80648	24.26787	7.938765	11.360349	0	0	35.550434	381.7529	18.41943	24.717337	35.550434	0	0	59.600716	50.788113	304.29614	108.20742	23.302103	7.98017	8.188327	0	24.663788	681	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." }
S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_682	1	null	7.318759	353.44141	1.5271	4	0	1	25	0	1	4	109.77	55.834999	99.013702	43.970001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	0	1	0	0	0	0	3	0	1	0	0	6	0	0	2	4	0	2	1	0	0	0	0	1	2	1	0	0	1	0	0	0	1	0	0	0	0	13.0086	0	2.3223	0	0	19.269199	0	0	2.5334	8.3519	0	1.3902	9.3758	0	0	0	0	6.6376	10.8931	2.9674	0	0	16.411501	0	0	0	3.1668	0	0	0	0	4.3362	0	2.3223	0	0	3.2115	0	0	1.2667	2.088	0	0.6951	9.3758	0	0	0	0	6.6376	5.4465	2.9674	0	0	16.411501	0	0	0	3.1668	0	0	0	0	144	334.44446	177	355.33334	47	18.087494	1.875	2.061636	0.235131	1,326	4.42	23.305948	25	2.428493	0.203279	539.61841	98.678574	116.10381	53.5	5,858	9,236.333	18.016001	11	6,057	14,687.667	106.08	73	827	84	24.595755	6.088261	2.199837	441	203	8.12	1.1744	14.353909	8.047975	7.071069	4.694346	3.505416	2.249666	0.574156	0.287428	0.160706	0.076956	0.041731	0.021841	919.41907	90.503975	2.454909	1,050	0.862283	7.5	4.222222	3.361111	2.173889	1.490278	0.69805	0.446216	0.279935	0.129066	0.049383	0.267857	0.09596	0.071513	0.048309	0.034658	0.021153	0.018592	0.013997	0.010756	0.012346	0.582794	4,382	61.190189	98.678574	77.615547	12.694445	56	25	29	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	1,025.619	1,066.1238	1,025.6918	1,219.2858	1,238.4307	2.086272	1.991169	2.086164	1.769955	1.759311	10	5	1	1.602908	18.17318	12.203835	12.788076	10.720678	9.343515	7.100649	17.819626	11.822934	11.945272	10.006471	8.489629	6.083582	0.712785	0.422248	0.271483	0.16404	0.101067	0.062077	3.445447	231.81586	18.844414	6.832534	5.49723	5.150204	0.610238	0.362469	0.202928	0.121891	55.833332	0	0	1	3	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	390.8269	0	390.8269	50.678848	11.190322	97.160233	21.84379	16.265728	14.426373	0	0	0	179.26161	0	30.791382	28.590353	0.447259	17.065081	29.191444	23.565683	151.7303	53.810783	44.097675	3.556777	7.98017	0	0	682	2'-amino-2,2,3'-trimethyl-6-pyrimidin-5-ylspiro[3H-thiochromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4,4-dimethylpiperazin-1-yl group. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzothiazoles, a N-arylpiperazine, a N-alkylpiperazine, a member of pyridines and a tertiary amino compound." }
Fc1ncc(cc1)C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_683	1	null	7.315155	591.69287	3.5666	7	3	10	43	0	3	6	119.41	97.501999	157.1676	71.544998	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	1	0	0	1	1	1	0	1	0	0	0	0	0	3	0	8	0	0	8	3	0	1	8	0	2	0	1	1	0	0	0	2	0	0	1	1	3	0	1	0	0	0	0	0	15.6793	0	22.1346	0	0	27.8465	4.4819	0	0.9409	16.280199	0	3.4911	0	5.4461	5.7965	0	0	0	12.493	0	0	18.2551	17.2258	25.0609	0	16.1581	0	0	0	0	0	5.2264	0	2.7668	0	0	3.4808	1.494	0	0.9409	2.035	0	1.7456	0	5.4461	5.7965	0	0	0	6.2465	0	0	18.2551	17.2258	8.3536	0	16.1581	0	0	0	0	0	238	603	280	593	67	31.898321	1.954546	2.099757	0.177058	6,775	7.502769	37.804977	36	3.022961	0.199669	4,717.8887	198.58826	246.56026	94.5	29,866	47,670	50.816658	16	32,247	80,766	315.11627	216	4,262	224	55.661007	6.136592	2.329427	1,284	583	13.55814	1.749054	24.937656	15.060512	13.30467	8.034174	6.22638	4.136452	0.579946	0.313761	0.18739	0.092347	0.054142	0.030193	5,698.9663	544.51093	5.688911	24,360	0.941282	12	4.888889	3.381944	2.821667	1.524445	1.404036	0.923611	0.782321	0.654066	0.482402	0.25	0.070853	0.050477	0.04341	0.023098	0.020956	0.012828	0.011019	0.009084	0.006608	0.491725	35,896	106.53031	198.58826	129.70682	23.25	40	144	0	32	0	0	81	0	54	0	0	0	0	0	0	0	0	0	5,856.5596	5,862.0376	5,855.9507	7,226.729	7,588.437	1.272872	1.271702	1.272902	1.035322	0.987203	17	9	0.888889	1.105872	30.19166	20.556194	20.303173	15.309227	12.795101	9.844971	30.19166	20.556194	20.303173	15.309227	12.331713	9.458888	0.702132	0.428254	0.28596	0.175968	0.111097	0.071658	5.12444	456.68097	32.865314	14.791216	14.931231	11.305068	0.598754	0.329723	0.174921	0.102111	97.5	0	1	1	4	0	0	43	48	28	32	6	2	0.333333	3	62	-30	0.651163	-2.142857	0.071429	724.21301	1.780932	722.43207	83.195656	55.979671	108.92562	51.099686	10.296313	27.905594	0	0	15.429158	371.38132	47.675323	17.938335	25.662537	17.775217	0	39.497169	62.605869	267.96188	141.01282	38.885937	16.632275	23.901863	0	24.663788	683	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of oxetanocin A. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxetanocin A." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C)c1cc(ccc1)C(C)(C)C	BACE_684	1	null	7.309804	487.64481	4.5298	2	3	9	35	0	2	3	65.940002	83.000999	134.5498	60.673	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	5	0	6	0	0	7	3	0	1	5	0	2	0	1	1	0	0	0	0	0	0	1	1	0	0	2	0	0	0	0	0	25.111099	0	19.833	0	0	27.2715	5.4085	0	1.3995	10.1934	0	4.023	0	5.8364	5.8768	0	0	0	0	0	0	18.2169	16.620899	0	0	35.021	0	0	0	0	0	5.0222	0	3.3055	0	0	3.8959	1.8028	0	1.3995	2.0387	0	2.0115	0	5.8364	5.8768	0	0	0	0	0	0	18.2169	16.620899	0	0	17.5105	0	0	0	0	0	182	431	209	395	55	23.057306	1.75	1.932434	0.208255	3,818	6.416807	31.841587	24	2.825134	0.210802	29,099.699	147.62935	187.84995	76	15,778	24,828	35.366531	13	15,827	38,050	218.17143	153	2,281	132	47.365639	5.723063	2.336448	825	399	11.4	1.588571	21.704884	12.733641	11.465478	7.451173	5.221001	3.45313	0.62014	0.344152	0.212324	0.116425	0.065263	0.039691	3,368.6667	162.59665	5.399767	216	1.032457	11.5	4.666667	2.875	2.044444	1.958333	1.158367	0.887153	0.714538	0.356875	0.384144	0.310811	0.08642	0.052273	0.03786	0.03497	0.019633	0.01613	0.014011	0.007758	0.009369	0.579866	17,641	82.400314	147.62935	101.97578	19.5	4	14	0	28	0	0	5	0	30	0	0	0	0	4	0	0	0	0	3,351.3928	3,354.9766	3,349.4087	4,017.5051	4,212.6523	1.905847	1.903971	1.906584	1.600445	1.530836	14	7	1	1.681129	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	0.737222	0.442586	0.303632	0.181621	0.117292	0.074814	4.253456	326.8941	29.438499	12.618457	11.43428	10.613383	0.597438	0.319986	0.16216	0.095778	83	0	0	0	3	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	679.73364	23.105251	656.62842	84.241257	46.453693	68.80648	21.32432	7.938765	11.360349	0	0	35.550434	404.05835	18.41943	24.717337	35.550434	0	0	66.962891	35.140152	326.60159	108.20742	23.302103	7.98017	8.188327	0	24.663788	684	None	{ "generated_text": "The molecule is a peptide cation that is the conjugate acid of tert-butylpiperazine, obtained by protonation of the piperazine nitrogen. It is a conjugate acid of a tert-butylpiperazine." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C	BACE_685	1	null	7.30103	517.63599	1.3834	3	3	10	36	1	3	4	116.63	89.251999	133.64861	61.987	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	0	0	1	0	0	1	0	0	2	0	7	0	0	8	2	0	1	4	2	0	0	1	1	0	0	0	0	1	1	1	3	0	0	1	0	0	1	0	0	8.4907	0	14.9008	0	0	30.0856	2.256	0	1.1265	9.2034	4.5845	0	0	4.6231	5.8814	0	0	0	0	3.1124	3.8221	17.2015	51.585999	0	0	17.98	0	0	-2.756	0	0	4.2453	0	2.1287	0	0	3.7607	1.128	0	1.1265	2.3008	2.2923	0	0	4.6231	5.8814	0	0	0	0	3.1124	3.8221	17.2015	17.195299	0	0	17.98	0	0	-2.756	0	0	190	489.02368	226	396.92307	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	78.166664	16,896	27,148.924	36.290123	13	17,349	44,730.23	221.61111	155	2,398	182	56.482643	6.511842	5.30402	875	411	11.416667	1.671296	20.952057	12.865291	9.991292	7.458275	5.038954	3.567687	0.582002	0.329879	0.178416	0.099444	0.053042	0.028541	3,300.6157	229.47272	4.64317	1,140	0.989638	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	116.98265	20.027779	37	90	20	35	0	0	41	17	43	0	0	13	0	0	0	0	0	0	3,186.5222	3,278.7705	3,185.7612	4,167.397	4,323.4966	1.848972	1.7991	1.849174	1.429383	1.378495	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	29.424488	13.196901	9.552358	10.786447	0.583036	0.343862	0.178524	0.107819	88.805557	0	0	1	2	1	0	36	39	19	24	4	-1	-0.25	-4	49	-25	0.527778	-2.631579	-0.052632	623.92224	1.780932	622.1413	70.29097	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	334.4173	18.118513	17.938335	24.797474	33.175568	0	53.205711	30.781153	177.06662	196.6813	31.383797	0.230159	15.87979	0	24.663788	685	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." }
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C)COC	BACE_687	1	null	7.30103	614.83722	6.0773	4	4	8	45	0	2	5	96.43	92.001999	170.5076	81.135002	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	4	0	11	0	0	11	2	0	1	7	0	2	0	1	2	0	0	0	0	0	0	1	1	2	0	0	0	0	0	0	0	20.099199	0	34.627701	0	0	48.459801	3.0889	0	1.5739	20.790501	0	4.0896	0	5.9698	13.1299	0	0	0	0	0	0	19.3127	19.216999	18.494801	0	0	0	0	0	0	0	5.0248	0	3.148	0	0	4.4054	1.5445	0	1.5739	2.9701	0	2.0448	0	5.9698	6.5649	0	0	0	0	0	0	19.3127	19.216999	9.2474	0	0	0	0	0	0	0	236	499	274	504	73	32.473686	1.928572	2.0578	0.175483	7,355	7.429293	38.868214	31	3.075296	0.189033	4,631.8945	214.89572	259.82129	95.5	31,546	44,784	47.041977	14	33,196	66,190	326.88889	223	4,675	224	42.055199	6.817252	2.096819	1,305	609	13.533334	1.875556	27.533037	16.680027	13.966678	9.419348	6.298685	4.501072	0.611845	0.340409	0.202416	0.108268	0.059422	0.036009	5,707.9849	422.20328	5.524044	15,840	1.021226	11	4.888889	2.8125	2.468333	2.197778	1.354195	0.947137	0.858639	0.461883	0.349866	0.22449	0.070853	0.038527	0.032478	0.026479	0.015389	0.010763	0.0106	0.006077	0.005301	0.435657	38,700	112.59849	214.89572	134.44688	23.25	18	67	0	0	0	0	45	0	0	0	0	0	0	0	0	0	0	0	6,326.6191	6,332.0459	6,327.6509	7,931.8125	8,334.6758	1.495872	1.494551	1.495629	1.196597	1.139003	17	9	0.888889	1.29073	31.865385	21.647947	20.098818	15.883888	12.442665	9.565689	31.865385	21.647947	20.098818	15.883888	12.442665	9.149635	0.70812	0.441795	0.291287	0.182573	0.117384	0.076247	5.043779	482.62024	36.284882	17.088007	14.564834	13.778584	0.581446	0.33039	0.174017	0.099845	92	0	0	1	3	0	1	45	49	33	35	5	3	0.6	1.666667	67	-32	0.733333	-1.939394	0.090909	849.49567	1.780932	847.71472	110.92941	97.933678	95.336876	9.751966	12.942568	9.749552	0	0	0	512.85162	38.175629	24.717337	6.779002	0	0	73.817162	73.832123	323.24039	246.41284	21.977617	0	15.87979	0	24.663788	687	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O(CC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_688	1	null	7.30103	416.47241	3.0494	5	0	6	31	0	1	4	90.040001	70.085999	117.5888	55.360001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	3	0	1	0	0	11	0	0	2	6	0	1	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	0	0	0	0	11.641	0	2.1117	0	0	37.458599	0	0	2.2037	11.7767	0	-0.3732	9.51	0	0	0	0	6.5923	5.7858	2.8831	0	0	16.8521	16.34	0	0	0	0	0	0	0	3.8803	0	2.1117	0	0	3.4053	0	0	1.1018	1.9628	0	-0.3732	9.51	0	0	0	0	6.5923	5.7858	2.8831	0	0	16.8521	8.17	0	0	0	0	0	0	0	166	442	203	464	57	22.364161	1.907692	2.057362	0.211458	2,468	5.307527	28.241631	24	2.711429	0.195994	762.66968	131.25302	156.48264	67	10,570	17,520	28.312176	11	10,841	29,378	159.2258	103	1,743	127	31.412298	6.556951	2.574231	656	308	9.935484	1.425598	17.701696	9.966535	7.165738	5.396506	3.711487	2.248558	0.571022	0.293133	0.14624	0.076007	0.040342	0.020629	1,925.4	154.4834	3.282179	1,080	0.8794	6.5	4.888889	3.236111	1.984444	1.653333	1.185397	0.786529	0.45405	0.222816	0.115396	0.191176	0.099773	0.056774	0.034815	0.028506	0.021952	0.015731	0.010559	0.007683	0.007212	0.466969	9,540	76.13736	131.25302	94.430962	16.5	30	77	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	1,915.8452	1,916.9386	1,916.1307	2,373.1748	2,477.2559	2.02446	2.02341	2.024199	1.687997	1.627253	13	7	0.857143	1.581719	22.009861	15.006404	13.190331	12.084651	9.87591	6.957587	22.009861	15.006404	13.190331	12.084651	9.87591	6.757603	0.709996	0.441365	0.26919	0.170206	0.107347	0.064977	3.932659	301.42407	24.134949	10.508121	7.239151	8.181064	0.579015	0.367149	0.207665	0.117332	70.083336	0	0	1	3	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	500.68405	0	500.68405	55.454674	71.11351	76.956314	41.347721	18.911983	10.130377	0	0	0	226.76947	19.503931	40.23315	9.706819	0.447259	0	42.899986	51.87455	114.55614	180.00821	30.202101	3.271739	7.98017	0	0	688	2-amino-5-(3-ethoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is 1,4,7,8-tetrahydropyrazin-2(1H)-one substituted by a cyclohexyl group at position 5 and a 4-(4-morpholinyl)-3,5-dimethoxyphenyl group at position 3. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of morpholines, a member of pyrazines, a tertiary amino compound and a member of morpholines." }
O(CCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_689	1	null	7.30103	430.4989	3.5731	5	0	7	32	0	1	4	90.040001	71.585999	122.113	57.195	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	3	0	2	0	0	11	0	0	2	6	0	1	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	0	0	0	0	12.0304	0	5.0376	0	0	37.873798	0	0	2.2643	12.0608	0	-0.3479	9.581801	0	0	0	0	6.6654	5.8185	2.9189	0	0	17.011801	16.8277	0	0	0	0	0	0	0	4.0101	0	2.5188	0	0	3.4431	0	0	1.1321	2.0101	0	-0.3479	9.581801	0	0	0	0	6.6654	5.8185	2.9189	0	0	17.011801	8.4138	0	0	0	0	0	0	0	170	446	207	468	58	23.057306	1.910448	2.055545	0.208255	2,722	5.487903	29.077045	24	2.838711	0.196549	802.48987	136.56923	163.61943	69	11,607	18,908	30.710938	11	11,884	31,081	170.125	110	1,924	144	32.071682	6.613124	2.575746	710	334	10.4375	1.617188	18.408802	10.466535	7.581187	5.558355	3.768004	2.325477	0.575275	0.299044	0.151624	0.077199	0.040516	0.02095	2,148.4333	167.22574	3.412132	1,080	0.897132	6.5	4.888889	3.236111	1.984444	1.653333	1.246621	0.814307	0.478742	0.287508	0.123661	0.185714	0.097778	0.055795	0.034215	0.027556	0.021871	0.015364	0.010407	0.008456	0.006183	0.457156	10,865	78.475311	136.56923	97.430962	17	30	77	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	2,124.9822	2,126.1892	2,125.3147	2,660.1436	2,780.2239	2.00401	2.002965	2.003735	1.650987	1.589013	14	7	1	1.571305	22.716969	15.506404	13.543883	12.353654	9.971432	7.116222	22.716969	15.506404	13.543883	12.353654	9.971432	6.916238	0.709905	0.44304	0.270878	0.171579	0.10722	0.065248	4.024207	312.73428	25.103674	11.16	7.758621	8.754906	0.576546	0.361756	0.201902	0.11601	71.583336	0	0	1	3	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	527.04828	0	527.04828	59.904034	71.11351	76.956314	41.347721	18.911983	10.130377	0	0	0	248.68436	19.503931	40.23315	9.706819	0.447259	0	53.205711	46.018188	136.47102	180.00821	30.202101	3.271739	7.98017	0	0	689	2-amino-5-(4-methoxy-3-propoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor." }
O(CCCC)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_690	1	null	7.30103	444.52551	4.0293	5	0	8	33	0	1	4	90.040001	73.085999	126.714	59.029999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	3	0	3	0	0	11	0	0	2	6	0	1	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	0	0	0	0	12.2735	0	8.3662	0	0	38.216202	0	0	2.315	12.2837	0	-0.3273	9.6431	0	0	0	0	6.7259	5.8473	2.949	0	0	17.146099	17.179199	0	0	0	0	0	0	0	4.0912	0	2.7887	0	0	3.4742	0	0	1.1575	2.0473	0	-0.3273	9.6431	0	0	0	0	6.7259	5.8473	2.949	0	0	17.146099	8.5896	0	0	0	0	0	0	0	174	450	211	472	59	23.750454	1.913044	2.053839	0.205194	3,008	5.69697	29.941029	24	2.876946	0.198385	844.7384	141.71648	170.97438	71	12,778	20,472	33.985306	11	13,067	33,008	182.30302	118	2,122	168	32.64246	6.659446	2.577193	784	369	11.181818	1.614325	19.11591	10.966535	7.934741	5.852122	3.882448	2.365441	0.57927	0.304626	0.155583	0.080166	0.041303	0.02112	2,403.4666	181.64709	3.601496	1,080	0.913878	6.5	4.888889	3.236111	1.984444	1.653333	1.246621	0.861182	0.49915	0.307508	0.176719	0.180556	0.095861	0.054849	0.033635	0.027104	0.021129	0.015378	0.010187	0.008311	0.007069	0.447009	12,476	80.720871	141.71648	100.43096	17.5	30	77	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	2,366.1191	2,367.4395	2,366.499	2,979.1123	3,115.1921	1.971662	1.970639	1.971379	1.610568	1.548428	15	8	0.875	1.554015	23.424074	16.006405	13.897437	12.603654	10.161645	7.183766	23.424074	16.006405	13.897437	12.603654	10.161645	6.983782	0.70982	0.444622	0.272499	0.172653	0.108103	0.065269	4.122524	323.59113	26.074074	11.823145	8.273484	9.341744	0.574226	0.357648	0.197997	0.112027	73.083336	0	0	1	3	0	0	33	36	23	23	4	4	1	1	42	-19	0.69697	-1.652174	0.173913	553.41254	0	553.41254	64.353394	71.11351	76.956314	41.347721	18.911983	10.130377	0	0	0	270.59924	19.503931	40.23315	9.706819	0.447259	0	57.655075	46.018188	158.38591	180.00821	30.202101	3.271739	7.98017	0	0	690	2-amino-5-(3-butoxy-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is 1,4,7,8-tetrahydropyrazin-2(1H)-one substituted at positions 3 and 6 by 4-(4-methylpentyl)phenyl and hexanoyl groups respectively. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of pyrazines, a member of benzenes, a cyclic ketone and a tertiary alcohol." }
Fc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_691	1	null	7.30103	390.41031	2.9225	4	0	4	29	0	1	4	80.809998	71.085999	106.594	50.962002	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	2	0	0	0	0	11	0	0	2	6	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	6.8513	0	0	0	0	34.576199	0	0	1.7851	8.5053	0	-0.6405	9.2097	0	0	0	0	6.2162	5.6508	2.6741	0	0	16.2297	7.0873	0	17.383801	0	0	0	0	0	3.4257	0	0	0	0	3.1433	0	0	0.8926	1.4176	0	-0.6405	9.2097	0	0	0	0	6.2162	5.6508	2.6741	0	0	16.2297	7.0873	0	17.383801	0	0	0	0	0	158	450	194	454	54	20.977865	1.901639	2.061378	0.218333	2,052	5.054187	26.690245	24	2.667437	0.200024	684.94012	119.77793	142.97787	63.5	8,881	15,582	24.606421	11	9,159	27,788	141.51724	92	1,436	116	37.9641	6.517332	2.731981	608	283	9.75862	1.353151	15.964305	8.95561	6.716412	5.084834	3.432865	2.031471	0.550493	0.279863	0.142902	0.074777	0.039458	0.019916	1,571.3334	134.35522	3.146146	1,080	0.839588	6.5	4.888889	3.236111	1.864444	1.5075	1.104581	0.651963	0.361072	0.197191	0.103051	0.203125	0.104019	0.059928	0.035855	0.02899	0.023012	0.015523	0.01062	0.008574	0.008588	0.489645	7,621	70.933144	119.77793	88.160713	15.75	30	49	0	28	0	0	7	0	9	0	0	0	0	0	0	0	0	0	1,587.238	1,588.6176	1,586.4443	1,904.8512	1,990.3473	2.016035	2.014553	2.016766	1.731499	1.669802	13	7	0.857143	1.573215	20.595648	13.968399	12.618859	11.632292	9.35275	6.387557	20.595648	13.968399	12.618859	11.632292	9.35275	6.187573	0.710195	0.436512	0.268486	0.171063	0.107503	0.063789	3.788489	276.46378	22.146431	9.203857	6.462242	7.02871	0.590047	0.37388	0.203806	0.112275	71.083336	0	0	1	3	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	437.39209	0	437.39209	38.311676	71.11351	76.956314	31.595757	18.911983	10.745362	0	0	17.775217	171.98227	9.751966	40.23315	27.482035	0.447259	0	42.899986	41.568829	81.683815	151.25604	25.136913	8.951914	7.98017	0	0	691	2-amino-5-(3-fluoro-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a methyl substituent at position 1 and a 3-(4-methoxyphenyl)propyl substituent at position 5. It is a tertiary amino compound, an aromatic ether, a member of pyrazolidines and a monomethoxybenzene." }
Fc1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_692	1	null	7.30103	360.38431	2.9389	3	0	3	27	0	1	4	71.580002	65.918999	100.1308	48.490002	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	1	0	0	0	0	12	0	0	2	5	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	3.6098	0	0	0	0	37.083698	0	0	1.9432	7.7865	0	-0.4537	9.162	0	0	0	0	6.2306	5.509	2.7208	0	0	16.0366	0	0	16.2666	0	0	0	0	0	3.6098	0	0	0	0	3.0903	0	0	0.9716	1.5573	0	-0.4537	9.162	0	0	0	0	6.2306	5.509	2.7208	0	0	16.0366	0	0	16.2666	0	0	0	0	0	148	406	181	417	49	19.879253	1.94012	2.088129	0.224285	1,682	4.792023	25.07979	23	2.476155	0.203559	152.85287	108.19214	129.74821	58.5	7,372	12,917	20.436214	10	7,661	23,174	124.59259	84	1,096	91	32.798744	6.191432	2.536599	511	236	8.740741	1.196159	14.633407	8.426572	6.371623	4.77644	3.269074	1.923101	0.541978	0.280886	0.14481	0.075817	0.039867	0.020243	1,290.9333	118.13974	3.18591	1,080	0.842657	6	4.222222	3.048611	1.731111	1.167222	0.777279	0.498299	0.23156	0.196258	0.057647	0.2	0.09596	0.062217	0.036065	0.023821	0.018958	0.015572	0.008906	0.009813	0.005765	0.471311	5,946	65.374023	108.19214	81.353226	14.25	24	15	0	38	0	0	0	0	9	0	0	0	0	0	0	0	0	0	1,309.6548	1,310.7487	1,308.8517	1,496.7053	1,553.2164	1.986754	1.985399	1.987566	1.774498	1.721677	11	6	0.833333	1.559326	19.018297	13.019711	11.931973	10.693254	8.742905	6.038956	19.018297	13.019711	11.931973	10.693254	8.742905	5.838972	0.704381	0.43399	0.271181	0.169734	0.106621	0.064877	3.663795	250.57582	20.223587	8.357573	6.207716	6.260004	0.590368	0.365585	0.206585	0.118828	65.916664	0	0	1	3	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	396.3511	0	396.3511	25.618038	79.693512	76.956314	21.84379	18.911983	5.680174	0	0	17.775217	149.8721	0	40.23315	27.482035	0.447259	0	42.899986	52.105152	67.033852	129.14587	25.751898	3.271739	7.98017	0	0	692	2-amino-5-[3-(3-fluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-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 tetrahydrofuran-2-yl, p-tert-butylphenyl, and amino groups, respectively. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a member of benzenes, an organofluorine compound and an olefinic compound." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC#N	BACE_693	1	null	7.30103	398.40591	3.9972	4	0	7	29	1	1	3	91.709999	79.084999	104.2631	46.556999	1	0	1	0	0	1	1	1	1	1	0	1	1	0	0	1	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	3	0	0	8	1	1	2	4	0	1	1	0	0	1	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	3.6162	0	6.8601	0	0	25.9519	-2.2742	3.5279	1.9351	7.0717	0	-0.4833	9.2674	0	0	10.9824	0	6.3335	0	2.734	0	0	16.356001	5.9776	0	29.754999	0	0	0	0	0	3.6162	0	2.2867	0	0	3.244	-2.2742	3.5279	0.9676	1.7679	0	-0.4833	9.2674	0	0	10.9824	0	6.3335	0	2.734	0	0	16.356001	5.9776	0	14.8775	0	0	0	0	0	150	476	179	429	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	9,217	17,795	30.846611	10	9,102	33,374	153.79311	99	1,589	148	44.382332	6.209971	4.270543	661	320	11.034483	1.633769	15.808889	9.03415	6.659508	4.836098	3.285137	2.045312	0.545134	0.291424	0.151352	0.080602	0.042664	0.022232	1,799.3334	104.23069	3.508567	180	0.874273	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	88.045532	17	36	53	0	84	0	0	7	0	22	0	0	0	0	2	0	0	0	0	1,783.3334	1,785.302	1,781.6282	2,241.2473	2,363.2278	2.160106	2.158153	2.161519	1.777034	1.70052	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	79.083336	0	0	1	2	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	462.5907	0	462.5907	37.517132	62.533512	74.694756	9.751966	71.964966	5.065188	0	0	0	201.06319	0	40.543346	9.706819	54.766644	0	51.479984	33.712444	114.22012	108.90952	31.029167	3.271739	7.98017	0	6.970751	693	4-[3-[(4R)-2-amino-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]butanenitrile	{ "generated_text": "The molecule is a pyrazole that is hexane which is substituted at positions 1, 2, and 3 by ethyl, p-cyanophenyl, and trifluoromethyl groups, respectively (the R,R stereoisomer). It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of pyrazoles, a nitrile, an organofluorine compound, an olefinic compound, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCOC	BACE_694	1	null	7.30103	429.45969	4.2203	4	0	9	31	1	1	3	77.150002	80.084999	114.6454	50.363998	1	0	1	0	1	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	0	3	0	2	8	1	0	2	4	0	1	1	0	0	0	0	1	0	1	0	0	1	2	0	2	0	0	0	0	0	7.586	0	8.1602	0	8.146401	26.281401	-2.25	0	2.0254	7.0652	0	-0.4531	9.3729	0	0	0	0	6.4243	0	2.7883	0	0	16.5634	14.2639	0	30.0467	0	0	0	0	0	3.793	0	2.7201	0	4.0732	3.2852	-2.25	0	1.0127	1.7663	0	-0.4531	9.3729	0	0	0	0	6.4243	0	2.7883	0	0	16.5634	7.1319	0	15.0234	0	0	0	0	0	158	490	187	438	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	21,241	38.089489	10	11,452	37,795	181.41936	118	1,966	188	42.652313	6.293037	4.263816	808	391	12.612904	1.898023	17.424625	9.830617	7.110323	5.071265	3.394008	2.085673	0.562085	0.297897	0.154572	0.081795	0.042962	0.022188	2,325.0667	126.26157	4.294224	180	0.893692	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	94.899086	18.25	6	63	0	54	0	0	32	0	54	0	0	0	0	2	0	0	0	0	2,233.9644	2,236.1846	2,232.1985	2,826.7686	2,977.5686	2.093135	2.091425	2.094274	1.717452	1.644977	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	80.083336	0	0	1	2	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	524.3847	0	524.3847	53.762634	79.99939	66.951912	9.751966	53.393822	5.065188	0	0	0	255.45982	10.004236	40.543346	9.706819	36.484203	0	60.357277	33.42374	127.90148	156.71181	31.029167	3.271739	7.98017	0	6.970751	694	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-methoxypent-1-enyl]phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-methoxyethyl)pyrazole carrying additional 3-[4-(4-methylpiperazin-1-yl)phenyl]propyl and (2Z)-2-(2-methoxyethoxy)-2-methylpropylamino substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite. It is a member of pyrazoles, a N-methylpiperazine, an aromatic ether, a tertiary alcohol, a member of pyrazoles and an organofluorine compound." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCO	BACE_695	1	null	7.30103	401.40649	3.3556	4	1	7	29	1	1	3	88.150002	79.084999	105.2932	46.694	1	0	1	0	1	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	1	1	1	0	1	0	0	0	0	0	1	0	2	0	2	8	1	0	2	4	0	1	1	0	0	0	0	1	0	1	0	1	1	1	0	2	0	0	0	0	0	3.6054	0	3.8572	0	7.435	25.469601	-2.2768	0	1.8949	6.6661	0	-0.5185	9.2515	0	0	0	0	6.2985	0	2.717	0	13.6078	16.3165	5.9725	0	29.754999	0	0	0	0	0	3.6054	0	1.9286	0	3.7175	3.1837	-2.2768	0	0.9475	1.6665	0	-0.5185	9.2515	0	0	0	0	6.2985	0	2.717	0	13.6078	16.3165	5.9725	0	14.8775	0	0	0	0	0	150	474	179	426	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	17,675	30.846611	10	9,102	32,921	153.79311	99	1,589	148	44.714485	6.201955	4.273046	661	320	11.034483	1.633769	15.756483	8.949922	6.487577	4.647779	3.123022	1.93257	0.543327	0.288707	0.147445	0.077463	0.040559	0.021006	1,799.3334	104.23069	3.508567	180	0.866121	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	0	30	0	52	0	0	0	0	2	0	0	0	0	1,746.3334	1,748.3199	1,744.6449	2,232.5022	2,359.741	2.20137	2.199335	2.202816	1.79001	1.709853	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	79.083336	0	0	1	2	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	467.2771	0	467.2771	36.619637	96.637894	65.136002	9.751966	53.393822	5.065188	0	0	0	200.67261	16.638498	40.543346	9.706819	36.484203	0	51.488575	46.431667	84.704376	123.83948	31.029167	3.271739	16.168497	0	6.970751	695	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-hydroxybut-1-enyl]phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-hydroxyethyl)pyrazole carrying additional 2-[(2-hydroxyethyl)(methyl)amino]-1-oxopropyl and methyl substituents at positions 3 and 4 respectively. It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of oxolanes, a member of phenols, an aromatic ether, a tertiary alcohol and a primary alcohol." }
O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C	BACE_697	1	null	7.30103	411.4989	3.4751	4	2	6	31	0	1	4	93.790001	67.835999	122.2994	57.943001	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	2	0	2	0	0	11	1	0	1	6	2	0	1	0	1	0	0	0	3	0	0	0	1	0	0	0	0	0	0	0	0	8.7511	0	4.2049	0	0	38.4282	1.3446	0	1.4095	13.6541	4.2235	0	9.8014	0	5.2767	0	0	0	17.938	0	0	0	16.592501	0	0	0	0	0	0	0	0	4.3756	0	2.1024	0	0	3.4935	1.3446	0	1.4095	2.2757	2.1118	0	9.8014	0	5.2767	0	0	0	5.9793	0	0	0	16.592501	0	0	0	0	0	0	0	0	162	398	189	423	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	21,095	34.809574	10	13,992	35,080	195.87097	140	1,732	149	25.161833	5.551682	1.723323	881	406	13.096774	2.106139	17.669657	10.287893	7.774862	5.417311	3.658715	2.059587	0.569989	0.302585	0.165423	0.088808	0.048141	0.026071	2,430.2666	194.9911	5.580641	1,260	0.907755	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	92.730766	15.75	62	25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,407.7261	2,409.2898	2,407.9663	2,771.4736	2,870.6511	1.584063	1.583082	1.583913	1.387862	1.343109	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	67.833336	0	0	0	4	0	0	31	34	22	23	4	3	0.75	1.333333	43	-20	0.709677	-1.818182	0.136364	500.75385	0	500.75385	35.754032	81.493027	116.63786	32.765686	11.161491	0	9.286378	0	7.026261	206.62912	0	56.453918	9.441768	0	0	53.205711	49.130169	159.73817	127.6701	37.133846	0	7.98017	0	0	697	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-2-methyl-N-(pyrazin-2-ylmethyl)propanamide	{ "generated_text": "The molecule is a member of the class of cyclopropanes carrying amino, methyl and 1,2,4-triazol-1-yl substituents at positions 1, 4 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopropanes, a member of triazoles, a tertiary amino compound, a secondary amino compound and an amino acid amide." }
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CCF	BACE_699	1	null	7.30103	396.39331	1.9028	4	0	5	29	0	1	4	89.400002	75.918999	104.8058	47.667	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	1	0	2	0	0	9	0	0	2	5	0	1	1	0	0	0	0	1	2	1	1	0	1	0	0	2	0	0	0	0	0	3.5462	0	2.2547	0	0	26.8724	0	0	1.7218	5.9995	0	-0.6562	9.1535	0	0	0	0	6.157	10.6376	2.6376	2.7876	0	16.1189	0	0	33.137199	0	0	0	0	0	3.5462	0	1.1274	0	0	2.9858	0	0	0.8609	1.1999	0	-0.6562	9.1535	0	0	0	0	6.157	5.3188	2.6376	2.7876	0	16.1189	0	0	16.5686	0	0	0	0	0	158	486	194	467	52	20.977865	1.901639	2.061378	0.218333	2,069	5.096059	26.708366	24	2.667437	0.201828	439.61459	119.29897	143.21782	65	8,924	16,571	24.761	11	9,170	31,261	142.68965	94	1,412	124	44.866383	6.25426	2.734036	609	284	9.793103	1.386445	15.587961	8.909174	6.648224	4.955122	3.223207	2.092105	0.537516	0.278412	0.141452	0.072869	0.03792	0.019371	1,630.6	139.42276	3.310718	900	0.835235	6.5	4.666667	3.361111	1.892222	1.361944	1.003537	0.618977	0.427855	0.200015	0.078359	0.203125	0.099291	0.064637	0.035702	0.026191	0.022301	0.015097	0.011564	0.008001	0.007124	0.485908	7,749	70.643654	119.29897	89.12664	16.5	79	27	0	87	0	0	0	0	16	0	0	0	0	12	0	0	0	0	1,618.2415	1,620.4169	1,616.4779	1,970.5109	2,080.2312	1.986529	1.984376	1.987997	1.680488	1.606658	13	7	0.857143	1.56285	20.595648	13.968399	12.655454	11.465934	8.961793	6.883971	20.595648	13.968399	12.655454	11.465934	8.961793	6.297904	0.710195	0.436512	0.269265	0.168617	0.105433	0.064264	3.800031	275.79218	22.089745	9.167378	6.939012	6.982933	0.587132	0.368222	0.207458	0.116343	75.916664	0	0	2	2	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	432.07971	0	432.07971	39.523689	45.37352	101.03584	32.765686	18.911983	17.775217	0	0	8.022072	168.67171	0	32.578724	37.167057	29.752501	0	25.739992	30.342575	71.636429	158.07245	27.516005	3.271739	16.002243	0	0	699	2-amino-5-[1-(2-fluoroethyl)pyrazol-4-yl]-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 1H-pyrazole which is substituted at positions 1, 3, and 5 by tetrahydrofuran-2-yl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, an organofluorine compound and a member of pyrazoles." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)cc2)ccc1F)N	BACE_700	1	null	7.29243	394.34781	2.4507	5	1	4	28	0	1	3	98.830002	82.168999	92.068298	42.162998	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	2	0	1	0	0	6	0	0	2	5	0	2	1	0	1	0	0	1	1	0	0	0	1	2	0	3	0	0	0	0	0	6.4331	0	0.1852	0	0	15.5153	0	0	0.7328	4.1157	0	-4.1077	8.4392	0	4.155	0	0	5.2674	5.2973	0	0	0	14.7338	13.404	0	52.601601	0	0	0	0	0	3.2165	0	0.1852	0	0	2.5859	0	0	0.3664	0.8231	0	-2.0538	8.4392	0	4.155	0	0	5.2674	5.2973	0	0	0	14.7338	6.702	0	17.533899	0	0	0	0	0	150	534	179	471	50	18.780642	1.768421	1.955679	0.230752	2,088	5.523809	26.493401	22	2.879706	0.232202	3,133.4402	109.15054	139.5795	65.5	8,791	17,467	23.857143	11	8,852	34,418	149.14285	108	1,152	130	60.355423	6.459258	4.766983	650	310	11.071428	1.647959	15.001624	8.134883	6.247394	4.400713	2.703379	1.438359	0.535772	0.271163	0.138831	0.074588	0.037547	0.01868	1,677	100.49665	4.509882	216	0.813488	8.5	5.333334	2.875	2.448889	1.159722	0.68898	0.526042	0.369866	0.214375	0.185695	0.283333	0.118519	0.0575	0.055657	0.028286	0.020264	0.018139	0.013699	0.008245	0.009285	0.603642	8,748	65.238152	109.15054	85.451935	17.75	35	75	0	69	0	0	28	0	70	0	0	0	0	12	0	0	0	0	1,633.4584	1,636.661	1,630.9745	2,254.1243	2,431.8215	2.068626	2.065033	2.071004	1.543721	1.440879	14	7	1	1.623318	20.526733	13.158834	12.814217	10.682107	8.043243	5.66658	20.526733	13.158834	12.814217	10.682107	8.043243	5.66658	0.733098	0.438628	0.28476	0.181053	0.111712	0.073592	3.72865	245.61736	22.507435	8.902972	6.668463	7.156538	0.603656	0.361447	0.176708	0.099771	82.166664	0	0	0	3	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	429.19196	0	429.19196	49.210983	37.363598	75.941307	29.152302	12.353073	15.429726	40.736389	0	17.775217	151.22935	19.503931	30.791382	79.482048	0	0	0	53.205711	52.89658	135.34723	47.324482	-5.536391	9.75903	7.691464	-1.273525	700	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at positions 3 and 4 have been replaced by N-(fluoromethyl)phenyl and 3-amino-2-oxoethyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a member of pyrrolidin-2-ones, a member of monofluorobenzenes, an aromatic ether and a primary amino compound." }
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1	BACE_701	1	null	7.283997	645.73712	2.2353	6	3	13	45	1	3	4	142.52	116.253	165.5354	75.488998	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	1	0	0	3	0	7	0	0	10	2	0	2	8	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	2	0	0	1	0	0	11.2943	0	16.0618	0	0	33.452499	1.719	0	2.9041	12.9313	0	0	0	4.8633	5.7681	0	0	6.1298	0	3.26	0	17.6959	52.647701	15.4817	0	35.319698	0	0	-2.7792	0	0	3.7648	0	2.2945	0	0	3.3452	0.8595	0	1.452	1.6164	0	0	0	4.8633	5.7681	0	0	6.1298	0	3.26	0	17.6959	17.5492	7.7408	0	17.6598	0	0	-2.7792	0	0	230	677.02368	265	548.9231	71	30.917492	1.830509	1.987853	0.179845	7,714	7.791919	39.235027	28	3.202748	0.197946	113,435.8	208.39383	261.75183	99.666664	32,277	55,088.539	58.6479	15	33,160	96,029.383	342.84445	231	5,033	277	81.147896	6.754006	5.378833	1,334	636	14.133333	2.097778	25.801218	15.198079	11.668994	8.228773	5.859941	3.291475	0.57336	0.316627	0.174164	0.099142	0.055809	0.030477	6,818.3335	382.21835	5.735329	1,296	0.94988	11.5	5.111111	3.6875	2.542222	2.034722	1.528163	0.847222	0.887881	0.555	0.483726	0.239583	0.076285	0.051937	0.036317	0.028658	0.019846	0.01059	0.011998	0.0074	0.006537	0.482616	42,260	108.78787	208.39383	145.19426	26.277779	39	164	23	74	0	0	141	39	134	0	0	24	0	4	0	0	0	0	6,260.8691	6,387.1396	6,258.873	8,396.4678	8,836.0117	1.759138	1.725569	1.759479	1.333853	1.271181	18	9	1	1.437135	32.811901	22.303848	21.106184	16.563597	13.779903	8.881395	32.561901	21.482735	19.801497	15.461136	12.763421	8.258269	0.723598	0.447557	0.295545	0.186279	0.121556	0.076465	5.09217	461.65512	38.188595	18.396881	15.645835	15.612245	0.580317	0.331447	0.174474	0.093409	115.80556	0	0	0	4	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	771.7002	1.780932	769.91925	80.080559	102.66863	119.10977	9.751966	21.871319	21.1099	0	0	35.550434	381.55762	28.171394	29.721617	42.329433	33.175568	11.863713	17.159994	85.78997	193.78992	253.91002	35.244987	0	15.87979	0	24.663788	701	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." }
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_702	1	null	7.283997	549.74078	1.1852	3	3	10	38	0	4	3	112.9	92.001999	146.25121	66.339996	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	1	0	0	0	0	1	1	0	0	1	0	0	1	0	0	6	0	6	0	0	6	3	0	1	6	0	1	0	1	1	0	1	0	0	0	0	1	3	0	0	1	0	0	1	0	0	29.113199	0	14.0718	0	0	24.980301	4.2626	0	1.3659	14.2171	0	1.8259	0	5.1336	5.2688	0	3	0	0	0	0	18.062099	53.203999	0	0	20.1971	0	0	-2.3323	0	0	4.8522	0	2.3453	0	0	4.1634	1.4209	0	1.3659	2.3695	0	1.8259	0	5.1336	5.2688	0	3	0	0	0	0	18.062099	17.734699	0	0	20.1971	0	0	-2.3323	0	0	198	462.02368	227	376.46155	60	24.561384	1.714286	1.908566	0.201778	5,210	7.411095	34.627834	26	3.254543	0.230019	345,414.25	162.41223	212.49883	81.666664	21,349	31,975.23	49.506924	15	21,342	47,509.152	274.21054	194	3,048	200	60.562828	7.098853	5.135677	1,145	557	14.657895	2.429363	23.773172	14.062591	12.771485	7.843751	5.88422	3.671677	0.62561	0.351565	0.216466	0.113678	0.066115	0.038649	4,340.5	193.38138	6.023023	216	1.054694	12.5	4.666667	3.8125	3.04	1.5625	1.262041	0.930556	0.77677	0.458125	0.322212	0.3125	0.079096	0.063542	0.050667	0.02694	0.022946	0.016044	0.014656	0.009959	0.007859	0.59635	28,753	89.325165	162.41223	119.27825	21.277779	24	88	22	17	0	0	44	16	28	0	0	7	0	0	0	0	0	0	4,365.3228	4,450.5444	4,364.502	5,315.0542	5,493.4063	1.874945	1.834189	1.875222	1.558111	1.514528	19	10	0.9	1.573999	28.500347	18.533245	19.263922	13.271093	11.486777	8.315456	28.250347	17.679691	17.97769	12.456319	10.456748	7.389913	0.74343	0.441992	0.304707	0.180526	0.117492	0.077789	4.526702	359.05634	32.949444	14.072118	12.883299	12.201801	0.59906	0.321625	0.167584	0.093992	91.555557	0	0	0	3	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	735.97467	-1.718616	737.6933	97.49025	58.65733	114.93381	0	10.58502	10.364537	0	0	17.775217	426.16852	14.919882	17.938335	58.091949	0	0	75.542885	25.879009	209.43065	226.4538	48.377659	6.176333	8.188327	7.98017	36.995682	702	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." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(Oc2ccccc2OC)c1)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_703	1	null	7.267606	690.79578	5.5138	6	3	18	50	0	2	4	113.94	122.17	186.6906	86.973	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	4	0	7	0	0	14	2	0	2	10	0	0	0	1	1	0	0	0	0	1	0	1	2	3	0	2	0	0	0	0	0	17.1047	0	18.441601	0	0	47.584099	1.7878	0	2.402	16.2892	0	0	0	4.9226	5.8795	0	0	0	0	4.2356	0	17.955999	37.5452	25.006001	0	35.842899	0	0	0	0	0	4.2762	0	2.6345	0	0	3.3989	0.8939	0	1.201	1.6289	0	0	0	4.9226	5.8795	0	0	0	0	4.2356	0	17.955999	18.7726	8.3353	0	17.921499	0	0	0	0	0	248	721	284	665	77	34.501011	1.851852	1.993756	0.170249	10,283	8.394286	42.652458	27	3.25154	0.191053	154,959.33	239.58498	299.9021	110.5	42,678	71,528	72.227203	15	43,625	121,450	411.32001	277	6,716	328	76.280273	6.973696	2.449443	1,574	756	15.12	2.2096	28.956299	16.772608	12.000341	8.068068	5.682115	3.21968	0.579126	0.316464	0.169019	0.090652	0.050733	0.027997	9,195	465.37485	5.951766	1,296	0.949393	11	4.666667	3.75	2.791111	1.680556	1.445714	1.098958	1.024187	0.58625	0.591164	0.207547	0.065728	0.048701	0.035783	0.020748	0.017008	0.012211	0.011013	0.006372	0.006496	0.425111	59,916	120.84611	239.58498	152.77023	28.75	20	123	0	52	0	0	133	0	130	0	0	0	0	4	0	0	0	0	8,486.417	8,496.7422	8,484.8359	11,486.554	12,238.796	1.77048	1.768433	1.770633	1.322603	1.244432	19	10	0.9	1.463728	36.045029	24.129293	20.945742	16.847528	13.941745	9.25054	36.045029	24.129293	20.945742	16.847528	13.941745	9.25054	0.720901	0.45527	0.29501	0.189298	0.12448	0.080439	5.456277	526.58563	42.621586	22.306263	18.184738	19.014566	0.565333	0.330489	0.18081	0.097218	122.16666	0	0	0	4	0	0	50	53	24	24	4	4	1	1	44	-20	0.48	-1.666667	0.166667	890.04041	1.780932	888.25946	95.47303	136.75847	94.147575	29.003626	10.007607	31.621101	0	0	35.550434	457.47858	47.423054	35.876671	43.034393	0	0	54.931438	92.929283	241.13289	281.33243	45.145203	0	23.571255	0	24.663788	703	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." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2	BACE_704	1	null	7.267606	661.80103	3.7156	4	4	13	48	0	6	5	115.35	116.918	178.58031	81.202003	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	0	1	1	0	0	1	0	0	0	0	0	3	0	8	0	0	12	5	0	3	6	0	1	0	1	2	0	0	0	0	1	0	1	3	0	0	2	0	0	0	0	0	14.0698	0	21.542801	0	0	44.2243	7.1805	0	4.8903	11.8492	0	0.7372	0	5.1172	12.7102	0	0	0	0	4.3236	0	18.9384	58.493999	0	0	36.734798	0	0	0	0	0	4.6899	0	2.6928	0	0	3.6854	1.4361	0	1.6301	1.9749	0	0.7372	0	5.1172	6.3551	0	0	0	0	4.3236	0	18.9384	19.497999	0	0	18.367399	0	0	0	0	0	252	645	298	601	81	33.807865	1.864078	2.022492	0.171985	8,432	7.475177	40.68412	33	2.979721	0.175536	165,712.97	237.38663	280.43451	105	35,868	57,751	58.138889	17	37,443	96,316	351.33334	234	5,632	248	78.980247	7.427993	2.411594	1,319	620	12.916667	1.684028	27.924259	16.976145	13.414463	10.241458	7.219522	4.542328	0.581755	0.326464	0.181277	0.104505	0.058222	0.033647	7,342.5713	510.48651	4.933928	6,300	0.979393	11.5	6.222222	4.381945	3.295	2.285556	1.408163	1.282171	0.98919	0.900015	0.726152	0.221154	0.084084	0.054098	0.040183	0.027537	0.016374	0.013218	0.009794	0.009	0.007119	0.475442	43,422	121.7308	237.38663	143.82265	26.5	33	84	0	70	0	0	42	0	80	0	0	0	0	4	0	0	0	0	7,482.7441	7,491.3174	7,480.563	9,256.1836	9,757.3418	1.533469	1.53175	1.533729	1.241237	1.179167	16	8	1	1.369202	34.42371	23.000076	21.105984	17.442278	14.45063	9.733287	34.42371	23.000076	21.105984	17.442278	14.45063	9.477545	0.717161	0.442309	0.285216	0.177982	0.116537	0.072904	5.178067	533.74097	39.098038	18.08087	14.443067	14.727636	0.584747	0.344797	0.190092	0.10268	116.91666	0	0	1	4	0	0	48	52	27	29	5	3	0.6	1.666667	55	-26	0.5625	-1.925926	0.111111	846.36505	1.780932	844.58411	86.25869	114.06207	130.67935	0	10.58502	11.360349	0	0	35.550434	457.86914	18.41943	60.594009	43.034393	0	0	102.28078	40.919132	305.80869	184.85806	33.657936	7.98017	24.148668	0	24.663788	704	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." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_705	1	null	7.259637	681.83209	5.0081	6	3	19	49	0	2	3	117.07	118.836	186.7063	83.521004	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	0	0	0	6	0	8	0	0	10	3	0	3	8	0	0	0	1	1	0	0	1	0	1	0	1	2	2	0	2	0	0	0	0	0	27.592501	0	21.3307	0	0	34.970001	4.0831	0	4.9834	14.0765	0	0	0	4.9825	6.0277	0	0	6.9555	0	4.3648	0	18.111799	38.183899	16.9811	0	36.100201	0	0	0	0	0	4.5987	0	2.6663	0	0	3.497	1.361	0	1.6611	1.7596	0	0	0	4.9825	6.0277	0	0	6.9555	0	4.3648	0	18.111799	19.091999	8.4906	0	18.0501	0	0	0	0	0	238	673	269	614	73	32.42157	1.781818	1.938016	0.175624	9,912	8.428572	42.099903	24	3.322611	0.196141	2,139,968.3	229.81995	293.02393	108	40,230	65,804	73.562683	15	40,189	106,310	404.57144	272	6,496	317	73.301155	6.933227	2.428238	1,555	763	15.571428	2.169096	29.470322	16.932442	12.666703	7.824795	5.366393	3.190567	0.601435	0.332009	0.186275	0.095424	0.053133	0.029818	9,022.333	313.50977	5.964603	216	0.996026	11.5	4.888889	3.625	2.608889	2.034722	1.446531	1.005208	1.024187	0.65625	0.529232	0.22549	0.071895	0.049658	0.034785	0.025756	0.017221	0.011826	0.011772	0.007374	0.006154	0.455777	58,161	115.9866	229.81995	148.0937	28.5	42	138	0	76	0	0	94	0	106	0	0	0	0	4	0	0	0	0	8,275.1191	8,285.2314	8,273.3379	10,965.655	11,715.648	2.07202	2.069617	2.072274	1.588784	1.492906	20	10	1	1.733402	35.92371	23.429493	20.693264	15.805082	12.658752	8.591563	35.92371	23.429493	20.693264	15.805082	12.658752	8.591563	0.733137	0.459402	0.304313	0.192745	0.125334	0.080295	5.349315	498.33231	43.288116	22.83918	18.976761	20.17684	0.56691	0.318276	0.167856	0.092384	118.83334	0	0	0	3	0	0	49	51	18	18	3	3	1	1	33	-15	0.367347	-1.666667	0.166667	931.22815	1.780932	929.4472	118.8418	102.43847	110.94414	9.751966	24.228867	16.425537	0	0	35.550434	513.04694	28.171394	47.659954	43.034393	0	11.863713	58.382889	86.740517	338.01367	234.11172	35.014828	0	23.571255	0	24.663788	705	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." }
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O	BACE_706	1	null	7.259637	497.46552	2.9525	3	3	6	30	0	4	3	99.589996	71.250999	121.2963	55.508999	1	0	1	0	0	1	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	1	3	0	4	0	0	7	3	0	0	5	0	1	0	1	0	0	0	0	0	0	0	2	2	0	0	0	0	0	1	0	1	15.0787	0	9.1802	0	0	27.325899	4.2349	0	0	11.5447	0	1.8183	0	5.0265	0	0	0	0	0	0	0	30.5809	34.713402	0	0	0	0	0	-2.2793	0	4	5.0262	0	2.2951	0	0	3.9037	1.4116	0	0	2.3089	0	1.8183	0	5.0265	0	0	0	0	0	0	0	15.2904	17.356701	0	0	0	0	0	-2.2793	0	4	160	336.09088	184	272.49857	47	19.879253	1.747573	1.93991	0.224285	2,653	6.098851	28.348991	23	2.932915	0.238666	7,093.9561	117.18278	154.68385	62.916668	11,112	16,155.447	29.191111	12	11,222	23,588.547	176.86667	125	1,556	122	42.790596	5.655856	4.967976	728	349	11.633333	1.991111	17.975275	10.897639	10.15987	6.464724	4.79424	3.019061	0.599176	0.340551	0.211664	0.115442	0.069482	0.041357	2,188.8333	122.70041	5.089189	216	1.021654	10	4.222222	2.75	2.288889	1.159722	0.835102	0.661458	0.555052	0.3525	0.136211	0.3125	0.087963	0.058511	0.055827	0.028993	0.021413	0.016536	0.015001	0.011371	0.005448	0.608115	12,105	68.737541	117.18278	103.17579	15.652778	0	20	3	0	0	8	38	14	0	0	26	0	7	0	0	0	0	0	2,185.9551	2,277.1272	2,185.5059	2,620.0771	2,652.0305	1.87005	1.792048	1.870302	1.562205	1.544573	15	8	0.875	1.550836	23.354084	15.374212	16.52183	12.032324	9.543345	7.003097	22.104084	13.943309	14.494017	10.412811	8.013314	5.767252	0.736803	0.435728	0.301959	0.185943	0.116135	0.079003	3.95887	261.48462	25.89418	10.689099	10.400905	9.226182	0.609484	0.32902	0.156227	0.091945	70.805557	0	0	0	3	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	546.14758	1.780932	544.36664	49.186646	67.237328	91.222099	0	7.938765	5.448194	0	0	0	325.11453	34.805656	0	33.795429	0	0	65.23716	58.279034	155.02644	147.21666	10.746737	0	16.376654	0	24.663788	706	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of tilorone. It is a conjugate acid of a tilorone." }
Brc1cc(cc(F)c1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O	BACE_707	1	null	7.259637	514.47119	2.6788	2	3	6	31	0	4	3	105.38	76.917999	124.519	56.132	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	1	3	0	4	0	0	6	3	0	0	6	0	1	1	1	0	0	0	0	0	0	0	1	2	0	0	1	0	0	1	0	1	15.0213	0	8.7529	0	0	23.346901	3.9011	0	0	11.3471	0	1.7933	8.7967	4.9694	0	0	0	0	0	0	0	17.254299	34.681999	0	0	17.4499	0	0	-2.3636	0	4	5.0071	0	2.1882	0	0	3.8912	1.3004	0	0	1.8912	0	1.7933	8.7967	4.9694	0	0	0	0	0	0	0	17.254299	17.341	0	0	17.4499	0	0	-2.3636	0	4	166	376.09088	192	299.49857	50	20.284718	1.722222	1.923883	0.222032	2,882	6.197849	29.080379	24	2.927457	0.234488	18,626.842	123.32241	161.40506	65.916664	12,023	18,141.561	30.634756	13	12,107	27,300.029	185.93549	132	1,672	118	50.355408	6.010018	5.054104	755	363	11.709678	1.995838	18.406027	11.068357	10.347247	6.591474	4.871506	3.056503	0.593743	0.335405	0.206945	0.11172	0.066733	0.040217	2,380.6667	129.2809	5.179062	216	1.006214	10.5	4.444445	3.1875	2.4	1.215278	0.875918	0.777778	0.600151	0.3525	0.169268	0.318182	0.088889	0.06375	0.054545	0.029641	0.021364	0.018088	0.014638	0.011016	0.00651	0.620112	13,330	71.731262	123.32241	106.21724	16.652779	9	37	11	11	0	11	12	6	23	0	23	7	7	0	0	4	0	0	2,389.3779	2,471.8193	2,387.8818	2,865.5676	2,926.2222	1.878057	1.814526	1.878882	1.57565	1.546475	15	8	0.875	1.569284	24.224327	15.784896	17.039297	12.487666	10.162463	7.074574	22.974327	14.353992	15.011485	10.911406	8.470567	5.878012	0.741107	0.434969	0.30023	0.184939	0.116035	0.077342	3.996275	275.29041	26.818884	10.868204	10.160846	9.402358	0.612558	0.334767	0.15974	0.089745	76.472221	0	0	0	3	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	558.23022	1.780932	556.44928	49.186646	71.510376	86.719269	0	7.938765	10.747543	0	0	17.775217	314.35239	18.41943	12.853045	51.570648	0	0	56.657166	58.279034	155.02644	136.07368	36.498634	0	8.188327	0	24.663788	707	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of 4-2-[(4-amino-3-hydroxy-3-methylphenyl)methyl]amino-2-methylpropane-1-sulfonamide. It is a conjugate acid of a 4-2-[(4-amino-3-methylphenyl)methyl]amino-2-methylpropane-1-sulfonamide." }
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_708	1	null	7.251812	493.6543	2.7865	3	3	9	34	0	4	3	114.61	82.667999	132.63161	59.647999	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	4	0	6	0	0	6	3	0	0	6	0	1	1	1	0	0	0	0	0	0	0	1	2	1	0	1	0	0	1	0	0	19.7064	0	14.0519	0	0	24.1474	4.1021	0	0	12.3956	0	1.8147	9.5331	5.0657	0	0	0	0	0	0	0	17.7204	35.6082	8.6978	0	18.699699	0	0	-2.3447	0	0	4.9266	0	2.342	0	0	4.0246	1.3674	0	0	2.0659	0	1.8147	9.5331	5.0657	0	0	0	0	0	0	0	17.7204	17.8041	8.6978	0	18.699699	0	0	-2.3447	0	0	178	421.02368	205	340.46155	54	22.364161	1.74359	1.930481	0.211458	3,759	6.700535	31.477316	24	3.114122	0.231142	31,227.969	139.47717	182.86003	73.166664	15,529	23,581.309	38.131489	13	15,570	35,512.461	221.11765	157	2,180	168	55.338322	6.386976	5.101415	918	444	13.058824	2.179931	20.850523	12.57928	11.212022	7.06569	5.212173	3.343031	0.613251	0.349424	0.211548	0.112154	0.065977	0.03933	3,146.1667	156.19826	5.532546	216	1.048273	10.5	4.444445	3.3125	2.6	1.416667	0.977143	0.836806	0.686571	0.438125	0.222936	0.291667	0.083857	0.061343	0.052	0.028912	0.020357	0.017078	0.014608	0.010686	0.006557	0.580507	18,694	78.959984	139.47717	107.98194	19.027779	9	48	11	11	0	0	35	13	27	0	0	7	0	0	0	0	0	0	3,140.9182	3,210.822	3,140.1323	3,918.1831	4,044.2764	1.879859	1.833682	1.880187	1.528554	1.487568	17	9	0.888889	1.577146	25.345648	16.74555	17.22274	12.431615	10.153796	7.586525	25.095648	15.891997	15.936509	11.61684	9.123767	6.660981	0.738107	0.441444	0.300689	0.184394	0.115491	0.078364	4.250554	309.66574	29.003893	12.323178	11.164441	10.512357	0.597864	0.327195	0.162631	0.096035	82.222221	0	0	0	3	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	640.32819	1.780932	638.54724	70.779007	71.510376	86.719269	9.751966	7.938765	15.429726	0	0	17.775217	360.42386	28.171394	12.853045	51.570648	0	0	66.962891	32.09779	209.43065	169.89104	36.498634	0	8.188327	0	24.663788	708	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." }
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#CCCOC)c1ccc(OC(F)F)cc1	BACE_709	1	null	7.25	474.45071	4.4574	4	0	7	34	0	1	4	72.440002	93.834999	110.7487	51.248001	1	0	1	0	0	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	1	0	1	0	0	0	0	0	1	0	4	0	0	8	1	2	2	4	0	2	1	0	0	0	0	2	0	1	0	0	0	2	0	4	0	0	0	0	0	3.6978	0	5.4144	0	0	25.098801	-2.3126	9.2269	2.3435	6.2914	0	-2.6824	9.3667	0	0	0	0	12.4295	0	2.5571	0	0	0	13.8352	0	65.086403	0	0	0	0	0	3.6978	0	1.3536	0	0	3.1373	-2.3126	4.6134	1.1717	1.5729	0	-1.3412	9.3667	0	0	0	0	6.2147	0	2.5571	0	0	0	6.9176	0	16.271601	0	0	0	0	0	182	610	217	530	58	24.038136	1.87156	2.027907	0.203962	3,374	6.01426	30.891617	26	2.998182	0.2051	2,275.2537	146.65871	178.8461	78	14,162	27,630	41.169552	12	14,326	53,861	198.47058	125	2,498	204	59.876663	6.138027	4.316117	858	407	11.970589	1.737024	18.271925	10.443709	7.790605	5.429188	3.884715	2.474272	0.53741	0.282262	0.14427	0.075405	0.03924	0.019637	2,636.1494	193.61362	3.472375	1,044	0.846787	9	4.444445	3.486111	2.521667	1.528611	1.208209	0.826424	0.555823	0.474699	0.243038	0.243243	0.082305	0.060105	0.040672	0.023885	0.021967	0.016204	0.012083	0.011578	0.007365	0.512043	14,926	83.129044	146.65871	104.40472	20.5	15	68	0	104	0	0	13	0	80	0	0	0	0	52	0	0	0	0	2,650.6904	2,654.8855	2,646.5334	3,506.7334	3,745.5242	1.939404	1.936884	1.94154	1.526311	1.443526	16	8	1	1.531029	24.346724	16.247986	15.397229	11.95439	10.271585	8.019821	24.346724	16.247986	15.397229	11.95439	10.271585	7.819837	0.71608	0.439135	0.285134	0.166033	0.103753	0.064627	4.212832	335.72021	26.817194	11.436718	9.302877	9.020608	0.583037	0.32594	0.18435	0.113488	93.833336	0	0	1	3	0	0	34	37	21	23	4	2	0.5	2	44	-21	0.617647	-2	0.095238	523.09125	28.375778	494.71545	49.039364	62.533512	48.373501	8.47844	62.210445	5.065188	36.036945	28.375778	0	222.97807	10.004236	32.311829	45.743763	50.821964	0	51.479984	23.919859	59.808811	195.20119	44.830635	3.271739	0	-1.273525	6.970751	709	8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(4-methoxybut-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine	{ "generated_text": "The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by cyclopropyl, p-methoxyphenyl and trifluoromethyl groups, respectively. It has a role as an antineoplastic agent. It is a member of triazoles, a nitrile, an organofluorine compound, an aromatic ether and a member of cyclopropanes." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC(F)(F)F)cc2)ccc1F)N	BACE_710	1	null	7.244125	448.31921	4.587	5	1	5	31	0	1	3	98.830002	105.419	93.179298	41.889999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	1	0	1	0	0	6	0	0	2	5	0	3	1	0	1	0	0	1	1	0	0	0	1	2	0	6	0	0	0	0	0	3.0069	0	0.0824	0	0	12.5102	0	0	0.2703	1.7021	0	-9.0695	8.3487	0	3.8705	0	0	5.1494	4.6606	0	0	0	14.4492	10.8344	0	92.041	0	0	0	0	0	3.0069	0	0.0824	0	0	2.085	0	0	0.1351	0.3404	0	-3.0232	8.3487	0	3.8705	0	0	5.1494	4.6606	0	0	0	14.4492	5.4172	0	15.3402	0	0	0	0	0	168	696	197	573	53	20.166935	1.714286	1.916588	0.222679	2,892	6.219355	29.105431	25	2.943271	0.238069	17,301.68	124.68812	161.47847	76	12,040	27,340	30.803329	13	12,083	61,457	186.58064	135	1,599	135	81.702873	6.463084	6.176413	776	373	12.032258	1.904266	15.635517	8.497706	6.591073	4.39859	2.776636	1.47663	0.504372	0.257506	0.129237	0.070945	0.035598	0.017791	2,335	126.80099	5.240993	216	0.772519	11	5.555556	3.375	2.768889	1.243056	0.849796	0.682292	0.394558	0.294375	0.235282	0.333333	0.108932	0.063679	0.055378	0.026448	0.022967	0.021322	0.011956	0.010151	0.009049	0.654167	13,701	72.794563	124.68812	94.227058	21.5	35	75	0	192	0	0	28	0	145	0	0	0	0	141	0	0	0	0	2,229.512	2,235.3037	2,223.7888	3,300.6331	3,611.4871	2.025123	2.02075	2.028793	1.425772	1.316191	15	8	0.875	1.568397	23.026733	14.305281	15.170753	11.005804	8.705145	6.161101	23.026733	14.305281	15.170753	11.005804	8.705145	6.161101	0.742798	0.433493	0.297466	0.177513	0.111604	0.07423	3.949083	279.48569	25.273415	9.48491	8.175818	7.732776	0.615054	0.33577	0.167675	0.095121	105.41666	0	0	0	3	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	441.79071	0	441.79071	36.517349	37.363598	75.941307	29.152302	12.353073	69.485138	40.736389	0	17.775217	122.46633	9.751966	40.543346	79.482048	0	54.055416	0	53.205711	40.202946	97.409721	52.389671	-5.536391	9.75903	7.691464	2.835783	710	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-(trifluoromethoxy)pyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has a role as a soluble guanylate cyclase activator, an anti-inflammatory agent, a vasodilator agent and an antihypertensive agent. It is a member of isoxazoles, a member of pyrazoles, an organofluorine compound, an aminopyrimidine, a tertiary alcohol, a secondary amino compound and a member of monofluorobenzenes." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cc(cc2)C#N)cc1	BACE_711	1	null	7.244125	458.32059	1.2255	3	2	7	31	0	0	3	124.54	75.891998	114.1676	54.238998	1	0	1	0	0	1	0	1	1	1	1	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	1	0	1	0	2	0	0	7	0	1	3	5	2	0	0	0	3	1	0	0	0	0	1	0	2	0	0	0	0	0	0	2	0	3.2667	0	3.6276	0	0	22.058599	0	2.8886	4.305	7.15	3.8438	0	0	0	14.8754	10.3442	0	0	0	0	3.2943	0	29.583401	0	0	0	0	0	0	15.308	0	3.2667	0	1.8138	0	0	3.1512	0	2.8886	1.435	1.43	1.9219	0	0	0	4.9585	10.3442	0	0	0	0	3.2943	0	14.7917	0	0	0	0	0	0	7.654	0	158	428.20987	182	429.22223	46	21.095648	1.805825	1.974874	0.217723	3,291	7.077419	29.866213	20	3.228908	0.273816	7,748.0513	117.50683	165.5325	67.666664	13,821	23,523	33.902184	11	14,092	40,349.754	212.32259	158	1,684	150	38.193974	5.34699	1.982472	951	453	14.612904	2.166493	16.499868	9.171931	6.760094	4.374026	2.867558	1.71628	0.532254	0.277937	0.146959	0.076737	0.040965	0.022004	2,800	152.05258	6.926599	174	0.833812	8	3.333333	2.604167	2.092778	0.934444	0.746168	0.442744	0.294289	0.2425	0.1556	0.242424	0.072464	0.056612	0.047563	0.02396	0.02407	0.014282	0.0109	0.008981	0.005985	0.501257	17,857	68.679779	117.50683	98.560875	16.833334	106	94	0	0	96	0	12	0	0	28	0	0	0	0	0	0	4	0	2,559.2954	2,589.5488	2,559.0593	3,523.2234	3,767.2092	1.729115	1.713028	1.729136	1.254358	1.171314	19	10	0.9	1.35793	23.543242	15.33861	14.434772	11.097962	9.344879	6.781058	22.543242	14.761259	13.69319	10.434108	8.498818	5.913499	0.727201	0.447311	0.297678	0.183055	0.121412	0.081007	4.235118	260.14005	26.515368	12.567368	11.741118	10.749302	0.582028	0.327001	0.178989	0.101332	79.888885	0	0	1	2	0	0	31	33	15	17	3	1	0.333333	3	33	-16	0.483871	-2.133333	0.066667	491.27521	10.525093	480.75009	52.720055	51.479984	134.81789	10.921895	24.05146	8.518303	4.298225	0	0	204.46739	-0.300915	35.876671	23.825397	24.803743	0	53.814152	54.12624	88.160675	130.8593	30.107586	0	15.96034	0	34.041992	711	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." }
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)C#COCCCF)c1ccc(OC(F)F)cc1	BACE_712	1	null	7.23	492.44119	4.2924	4	0	8	35	0	1	4	72.440002	101.335	109.3774	51.157001	0	0	1	0	0	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	1	0	1	0	0	0	0	0	0	0	5	0	0	8	1	2	2	4	0	2	1	0	0	0	0	2	0	1	0	0	0	2	0	5	0	0	0	0	0	0	0	5.5085	0	0	24.2759	-2.3444	7.8289	2.205	5.7967	0	-2.816	9.3039	0	0	0	0	12.2719	0	2.4929	0	0	0	13.2081	0	81.199203	0	0	0	0	0	0	0	1.1017	0	0	3.0345	-2.3444	3.9144	1.1025	1.4492	0	-1.408	9.3039	0	0	0	0	6.136	0	2.4929	0	0	0	6.6041	0	16.239799	0	0	0	0	0	186	662	221	558	59	24.731283	1.875	2.027104	0.201084	3,737	6.280672	31.799358	26	3.06817	0.209029	2,711.8877	151.5208	186.63171	81.5	15,647	31,835	45.253876	12	15,829	65,062	213.54286	135	2,749	228	66.725464	6.136564	4.34826	945	448	12.8	1.862857	18.356997	10.653293	7.864089	5.412843	3.839824	2.432864	0.524486	0.28035	0.142983	0.074149	0.038398	0.019156	2,960.5977	211.47876	3.904004	1,044	0.841049	9	4.444445	3.486111	2.521667	1.528611	1.208209	0.826424	0.555823	0.484699	0.255384	0.236842	0.080808	0.059087	0.040026	0.023517	0.021575	0.015893	0.01158	0.011272	0.007297	0.5006	17,337	85.244385	151.5208	108.25828	21.75	15	60	0	152	0	0	11	0	91	0	0	0	0	116	0	0	0	0	2,892.5952	2,897.8196	2,887.2625	4,037.0793	4,347.5864	1.929042	1.926229	1.931508	1.446009	1.356875	17	9	0.888889	1.502136	25.053831	16.747986	15.750783	12.20439	10.448362	8.144821	25.053831	16.747986	15.750783	12.20439	10.448362	7.944837	0.715824	0.440736	0.286378	0.167183	0.104484	0.065122	4.320923	345.86359	27.732964	12.047291	9.831554	9.545917	0.580665	0.32377	0.182458	0.111611	101.33334	0	0	1	3	0	0	35	38	21	23	4	2	0.5	2	44	-21	0.6	-2	0.095238	527.54871	30.888063	496.66061	44.953964	62.533512	47.343033	25.328489	62.210445	5.065188	36.036945	14.038015	0	230.03909	8.97377	50.330299	45.743763	36.484203	0	51.479984	40.769909	48.279129	177.65002	58.868649	3.271739	0	-1.273525	6.970751	712	None	{ "generated_text": "The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-difluorophenyl groups. It has a role as a chelator. It is a nitrile, a member of triazoles and a dichlorobenzene." }
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C	BACE_713	1	null	7.229148	647.75293	2.6468	6	3	16	45	1	3	3	142.52	117.253	167.2674	76.263	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	1	0	0	5	0	5	0	0	10	2	0	2	8	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	2	0	0	1	0	0	19.57	0	11.8776	0	0	33.432499	1.7216	0	2.9948	12.8896	0	0	0	4.8674	5.769	0	0	6.5115	0	3.0087	0	17.7115	51.3866	16.290501	0	35.363201	0	0	-2.8709	0	0	3.914	0	2.3755	0	0	3.3432	0.8608	0	1.4974	1.6112	0	0	0	4.8674	5.769	0	0	6.5115	0	3.0087	0	17.7115	17.128901	8.1453	0	17.681601	0	0	-2.8709	0	0	224	671.02368	254	543.76923	68	29.531199	1.758958	1.927548	0.184018	7,886	7.965657	39.376804	25	3.275217	0.202562	1,736,769.4	204.74394	262.67007	99.666664	32,161	55,200.539	62.033581	15	32,205	94,266.922	350.48889	235	5,197	277	79.576782	6.684646	5.397687	1,405	686	15.244445	2.027654	26.387005	15.123705	11.455214	7.4783	4.691822	2.784013	0.586378	0.321781	0.176234	0.097121	0.05045	0.028408	7,134.3335	269.46869	5.799945	216	0.965343	12	4.888889	3.375	2.528889	2.104167	1.527347	0.855903	0.937768	0.660625	0.529232	0.255319	0.075214	0.049632	0.037745	0.03006	0.020097	0.011116	0.012846	0.00858	0.006964	0.500607	44,158	106.21333	204.74394	144.69724	26.777779	39	164	23	74	0	0	141	39	134	0	0	24	0	4	0	0	0	0	6,355.9463	6,484.9707	6,354.0425	8,709.6406	9,205.6221	2.087632	2.050271	2.088012	1.556484	1.477046	20	10	1	1.696531	33.39769	22.192619	21.233131	15.695086	11.838037	7.905859	33.14769	21.298283	19.822449	14.894221	11.416442	7.614338	0.736615	0.453155	0.304961	0.193431	0.122757	0.077697	5.063868	446.08456	39.817539	19.539589	17.048742	17.289297	0.580608	0.321332	0.158077	0.086646	116.80556	0	0	0	3	0	0	45	47	18	18	3	3	1	1	33	-15	0.4	-1.666667	0.166667	805.32782	1.780932	803.54688	91.793282	102.66863	119.10977	9.751966	21.871319	21.1099	0	0	35.550434	403.4725	28.171394	29.721617	42.329433	33.175568	11.863713	27.465719	81.340607	232.5186	242.95258	35.244987	0	15.87979	0	24.663788	713	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." }
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N/OC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C	BACE_714	1	null	7.221849	619.69983	1.7743	6	3	14	43	1	3	3	142.52	114.253	157.99519	72.593002	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	1	0	0	5	0	3	0	0	10	2	0	2	8	0	0	0	1	1	0	0	1	0	1	0	1	3	2	0	2	0	0	1	0	0	18.212099	0	6.9209	0	0	32.9165	1.6655	0	2.7775	12.5021	0	0	0	4.8309	5.6803	0	0	6.0197	0	2.9299	0	17.555201	50.595001	15.3385	0	35.070099	0	0	-2.8874	0	0	3.6424	0	2.307	0	0	3.2917	0.8328	0	1.3887	1.5628	0	0	0	4.8309	5.6803	0	0	6.0197	0	2.9299	0	17.555201	16.865	7.6693	0	17.535	0	0	-2.8874	0	0	216	663.02368	246	531.76923	66	28.144903	1.749153	1.924243	0.188495	6,910	7.65227	37.902695	25	3.191076	0.203576	1,615,532.1	193.17709	247.32788	95.666664	28,259	49,820.617	55.874527	15	28,331	87,571.383	321.39536	214	4,618	259	77.413742	6.582151	5.380955	1,231	601	13.976745	2.027042	24.972792	14.036172	10.804564	7.209626	4.594997	2.68534	0.580763	0.311915	0.171501	0.096128	0.050494	0.028267	6,225.3335	245.82669	5.641097	216	0.935745	12	4.888889	3.375	2.448889	2.048611	1.527347	0.840278	0.855631	0.545	0.479645	0.266667	0.077601	0.051136	0.037675	0.030576	0.021213	0.011511	0.012583	0.007786	0.007054	0.516748	37,248	101.58948	193.17709	138.90434	25.777779	39	164	23	74	0	0	141	39	134	0	0	24	0	4	0	0	0	0	5,577.5029	5,699.8032	5,575.5254	7,514.0752	7,901.7275	2.074417	2.0353	2.074879	1.572803	1.499051	18	9	1	1.691643	31.983475	21.192619	20.526026	15.176083	11.577065	7.602886	31.733475	20.298283	19.115341	14.375219	11.155471	7.311365	0.737988	0.451073	0.303418	0.19167	0.122588	0.076962	4.892172	422.03128	37.836349	18.066694	15.684223	15.897157	0.584358	0.326163	0.162518	0.087902	113.80556	0	0	0	3	0	0	43	45	18	18	3	3	1	1	33	-15	0.418605	-1.666667	0.166667	752.5993	1.780932	750.81836	82.894562	102.66863	119.10977	9.751966	21.871319	21.1099	0	0	35.550434	359.64273	28.171394	29.721617	42.329433	33.175568	11.863713	17.159994	76.891251	177.7314	259.76639	35.244987	0	15.87979	0	24.663788	714	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." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C	BACE_715	1	null	7.221849	539.70941	2.8234	3	3	9	38	0	3	5	116.63	85.584999	144.87131	66.808998	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	1	0	0	2	0	9	0	0	8	3	0	1	4	2	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	1	0	0	8.4503	0	27.352699	0	0	30.7136	5.5599	0	1.2704	9.3727	4.5574	0	0	5.6096	6.1592	0	0	0	0	3.0383	3.446	18.1089	51.519001	0	0	0	0	0	-2.8198	0	0	4.2252	0	3.0392	0	0	3.8392	1.8533	0	1.2704	2.3432	2.2787	0	0	5.6096	6.1592	0	0	0	0	3.0383	3.446	18.1089	17.173	0	0	0	0	0	-2.8198	0	0	206	457.02368	246	405.92307	65	27.739439	1.924051	2.07505	0.189868	4,712	6.702703	34.067749	30	2.922804	0.202871	3,806.9246	169.49855	208.78769	80.666664	20,568	29,643.846	40.526318	14	21,873	44,923	248	173	2,850	188	49.256939	6.661864	5.309518	1,002	459	12.078947	1.767313	22.565657	14.339611	11.505198	8.775292	6.222042	3.931864	0.593833	0.341419	0.18861	0.107016	0.058699	0.030245	3,899.7061	339.00687	5.00296	5,796	1.024258	8.5	4.666667	3.041667	2.808333	2.083889	1.124218	0.592014	0.602427	0.480633	0.340686	0.202381	0.076503	0.046795	0.046038	0.033611	0.018133	0.010386	0.011156	0.008146	0.006084	0.453149	22,696	93.807762	169.49855	121.98194	19.777779	37	88	19	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	3,877.7217	3,952.4749	3,878.2803	4,927.0718	5,112.123	1.533596	1.506173	1.533373	1.211167	1.165527	15	8	0.875	1.260255	27.113232	19.084303	18.377531	15.598838	12.383475	9.471176	26.863232	18.263189	17.053509	14.481326	11.463605	8.384478	0.706927	0.434838	0.279566	0.176602	0.108147	0.067076	4.640249	388.1167	29.974049	13.208903	11.023804	10.419061	0.589568	0.347518	0.18377	0.10987	85.138885	0	0	1	4	0	0	38	42	24	29	5	0	0	0	58	-29	0.631579	-2.416667	0	665.18774	1.780932	663.4068	74.787781	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	0	0	371.18604	18.118513	17.938335	6.779002	33.175568	0	57.655075	48.578602	258.2648	161.4295	22.474636	0.230159	15.87979	0	24.663788	715	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." }
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1	BACE_716	1	null	7.221849	470.44211	3.9019	3	0	5	34	0	1	5	77.709999	89.835999	116.6699	54.880001	0	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	3	0	0	11	0	0	2	6	0	2	1	0	0	0	0	1	1	1	0	0	0	1	0	4	0	0	0	0	0	0	0	7.4457	0	0	34.688801	0	0	4.5602	8.4535	0	-3.8263	10.2306	0	0	0	0	7.1117	5.0221	3.8062	0	0	0	5.3404	0	59.9487	0	0	0	0	0	0	0	2.4819	0	0	3.1535	0	0	2.2801	1.4089	0	-1.9132	10.2306	0	0	0	0	7.1117	5.0221	3.8062	0	0	0	5.3404	0	14.9872	0	0	0	0	0	190	603	230	569	61	25.136749	1.942857	2.094503	0.199455	3,225	5.748663	30.616062	30	2.850467	0.194692	808.08356	150.59599	177.53133	77.5	14,071	27,070	35.200691	13	14,791	53,712	189.70589	122	2,302	148	53.220516	6.424468	6.046236	781	360	10.588235	1.716263	17.81127	10.58601	7.965517	5.885437	4.361458	2.690474	0.523861	0.278579	0.139746	0.075454	0.040384	0.021019	2,435.4312	235.28543	3.475952	6,264	0.835738	8.5	4.888889	3.861111	2.144445	1.306111	1.083311	0.84988	0.597647	0.46689	0.259871	0.223684	0.08577	0.063297	0.032991	0.020408	0.019345	0.016664	0.011493	0.009934	0.008383	0.483587	13,542	85.983047	150.59599	103.65296	19.75	47	39	0	181	0	0	0	0	17	0	0	0	0	45	0	0	0	0	2,496.512	2,500.6226	2,492.3198	3,294.7292	3,521.6377	1.769353	1.767058	1.771374	1.400956	1.325942	14	7	1	1.380096	23.924074	16.276642	15.880223	12.682236	11.288294	8.069135	23.924074	16.276642	15.880223	12.682236	11.288294	7.86915	0.703649	0.428333	0.2786	0.162593	0.104521	0.063977	4.203175	351.00037	25.415771	10.259807	8.406973	7.669438	0.595677	0.342702	0.200428	0.114612	92.333336	0	0	1	4	0	0	34	38	27	29	5	3	0.6	1.666667	55	-26	0.794118	-1.925926	0.111111	486.91565	5.244615	481.67102	35.917023	79.693512	59.947639	20.673861	18.911983	76.895821	0	0	8.022072	186.85373	0	19.458784	27.539427	18.222477	54.055416	25.739992	66.465668	74.923241	145.3638	20.071724	7.340097	8.022072	-6.106466	25.819407	716	None	{ "generated_text": "The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by m-(trifluoromethyl)phenyl, cyclohexyl, and amino groups, respectively. It is a cyclooxygenase-2 inhibitor, a cyclooxygenase 1 inhibitor, a pyrimidine phosphodiesterase IV inhibitor, an anti-asthmatic drug and a teratogenic agent. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a member of pyrimidines, an organic cation and an aminopyrimidine." }
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)COC	BACE_717	1	null	7.221849	546.72021	4.6128	4	4	8	40	0	2	4	96.43	84.334999	149.7305	72.734001	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	3	0	8	0	0	11	3	0	1	7	0	0	0	1	2	0	0	0	0	0	0	1	1	2	0	0	0	0	0	0	0	13.9741	0	22.5902	0	0	45.824299	5.1091	0	1.4462	19.4781	0	0	0	5.3029	12.7151	0	0	0	0	0	0	18.2078	18.532801	18.1129	0	0	0	0	0	0	0	4.658	0	2.8238	0	0	4.1658	1.703	0	1.4462	2.7826	0	0	0	5.3029	6.3575	0	0	0	0	0	0	18.2078	18.532801	9.0564	0	0	0	0	0	0	0	200	463	227	452	61	28.720268	1.935484	2.050342	0.186597	5,638	7.228205	35.759315	23	3.106844	0.208309	1,221.946	176.10468	224.92142	85.5	23,935	35,346	43.895	11	24,891	53,724	281.89999	192	3,596	216	37.817482	6.537379	2.082923	1,140	538	13.45	1.9775	23.989067	14.389421	10.961039	7.275878	5.040359	3.102909	0.599727	0.334638	0.192299	0.103941	0.057935	0.033365	4,316.2578	271.13403	5.197398	3,168	1.003913	8	3.111111	2.3125	2.097778	1.423611	1.017959	0.618056	0.649534	0.32375	0.194164	0.186047	0.054581	0.03791	0.033835	0.021248	0.014753	0.008467	0.009552	0.005582	0.004045	0.371974	29,219	94.800964	176.10468	121.06974	21.25	18	67	0	0	0	0	45	0	0	0	0	0	0	0	0	0	0	0	4,795.8271	4,800.1206	4,796.646	6,069.2773	6,388.5996	1.626685	1.62521	1.62641	1.291	1.227226	17	9	0.888889	1.387377	28.321415	19.406219	17.031816	13.460023	10.882251	7.691344	28.321415	19.406219	17.031816	13.460023	10.882251	7.691344	0.708035	0.451307	0.298804	0.192286	0.125083	0.082703	4.823487	388.91742	32.904274	17.333334	14.358506	14.258518	0.567024	0.319764	0.170336	0.097008	84.333336	0	0	0	3	0	1	40	43	28	30	4	2	0.5	2	58	-28	0.7	-2	0.071429	751.30206	1.780932	749.52112	87.310539	111.01847	95.336876	9.751966	12.942568	9.749552	0	0	0	425.19211	38.175629	24.717337	6.779002	0	0	63.511436	70.789757	204.76726	268.32773	33.690342	0	15.87979	0	24.663788	717	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is a conjugate acid of an AZD1979." }
O(C(C)C)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_718	1	null	7.221849	430.4989	3.4269	5	0	6	32	0	1	4	90.040001	71.918999	122.007	57.195	1	0	0	0	0	1	1	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	4	0	0	0	0	11	1	0	2	6	0	1	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	0	0	0	0	16.3736	0	0	0	0	37.904499	1.5074	0	2.2655	12.07	0	-0.3508	9.5912	0	0	0	0	6.6755	5.821	2.9211	0	0	17.040001	16.981199	0	0	0	0	0	0	0	4.0934	0	0	0	0	3.4459	1.5074	0	1.1327	2.0117	0	-0.3508	9.5912	0	0	0	0	6.6755	5.821	2.9211	0	0	17.040001	8.4906	0	0	0	0	0	0	0	172	448	209	474	58	22.769625	1.873171	2.037148	0.209567	2,693	5.429435	29.000875	25	2.72591	0.194088	2,555.1816	137.30977	163.31339	69	11,485	18,748	29.789063	12	11,752	30,865	168.3125	109	1,898	134	32.150612	6.621284	2.584908	681	321	10.03125	1.476563	18.571939	10.361156	7.899332	5.459336	3.789221	2.301899	0.580373	0.296033	0.154889	0.075824	0.040311	0.020553	2,119.4333	164.96849	3.385654	1,080	0.888099	7.5	4.888889	3.361111	2.144445	1.736667	1.266213	0.880279	0.559374	0.241566	0.1608	0.214286	0.095861	0.05795	0.036347	0.02847	0.022214	0.016609	0.011654	0.00732	0.008933	0.49071	10,614	78.951767	137.30977	96.474266	17	30	77	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	0	2,095.9822	2,097.1892	2,096.3147	2,631.1436	2,751.2239	2.027146	2.026076	2.026863	1.665611	1.602461	13	7	0.857143	1.585673	22.880104	15.362247	14.031204	12.199339	10.045739	7.118361	22.880104	15.362247	14.031204	12.199339	10.045739	6.918376	0.715003	0.438921	0.275122	0.169435	0.10687	0.064658	3.985726	314.82568	25.103674	10.726644	7.758621	8.414943	0.586441	0.357499	0.2006	0.115245	71.916664	0	0	1	3	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	527.04828	0	527.04828	59.904034	71.11351	76.956314	41.347721	18.911983	10.130377	0	0	0	248.68436	19.503931	40.23315	9.706819	0.447259	0	42.899986	62.180275	147.42847	163.1944	30.202101	3.271739	7.98017	0	0	718	2-amino-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is 1,4,7,8-tetrahydropyrazin-2(1H)-one substituted by a cyclohexyl group at position 5, a methoxy group at position 4, a methyl group at position 3 and a 3,5-dimethyl-6-phenylhex-1-en-1-yl group at position 3. It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has a role as an antineoplastic agent and a fungal metabolite. It is a member of pyrazines, an aromatic ether, a cyclic ketone, a member of benzenes, a member of cyclohexanols, a tertiary amino compound and a pyrazine." }
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1	BACE_719	1	null	7.221849	444.38171	5.4428	4	0	5	32	0	1	4	80.809998	94.335999	108.7197	50.688999	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	1	0	0	0	0	11	0	0	2	6	0	2	1	0	0	0	0	1	1	1	0	0	1	1	0	4	0	0	0	0	0	3.4312	0	0	0	0	30.383699	0	0	1.4209	5.6916	0	-5.4246	9.0611	0	0	0	0	6.0223	4.7899	2.5038	0	0	16.059401	5.0183	0	58.221901	0	0	0	0	0	3.4312	0	0	0	0	2.7622	0	0	0.7105	0.9486	0	-2.7123	9.0611	0	0	0	0	6.0223	4.7899	2.5038	0	0	16.059401	5.0183	0	14.5555	0	0	0	0	0	176	612	212	558	57	22.364161	1.828571	2.011499	0.211458	2,807	5.659274	29.242432	27	2.85403	0.204868	5,128.1587	136.08792	164.59807	74	11,968	24,532	32.582031	13	12,256	50,605	175.4375	115	1,934	134	60.967575	6.300719	6.103865	720	339	10.59375	1.792969	16.598198	9.328499	7.03934	5.096158	3.495065	2.079371	0.518694	0.266529	0.132818	0.071777	0.037581	0.019433	2,177.7666	169.50893	3.688382	1,080	0.799586	9	5.111111	3.861111	2.184444	1.451945	1.127392	0.848143	0.630401	0.421265	0.181512	0.257143	0.096436	0.067739	0.037663	0.025473	0.023487	0.019276	0.013704	0.010532	0.007892	0.551453	11,729	78.657143	136.08792	96.889961	19.5	30	49	0	146	0	0	7	0	52	0	0	0	0	45	0	0	0	0	2,153.3989	2,157.0005	2,149.4287	2,856.6348	3,055.6731	1.966918	1.964383	1.969404	1.556666	1.473831	14	7	1	1.522031	23.095648	15.114846	14.97321	11.975583	9.969713	6.926258	23.095648	15.114846	14.97321	11.975583	9.969713	6.726274	0.721739	0.431853	0.282513	0.16867	0.107201	0.065944	4.000199	312.36621	24.875582	9.789689	7.908722	7.610132	0.602848	0.347958	0.19148	0.105509	94.333336	0	0	1	3	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	449.99084	0	449.99084	25.618038	79.693512	66.194153	20.673861	18.911983	76.895821	0	0	8.022072	153.9814	0	40.543346	19.148586	18.222477	54.055416	42.899986	50.148827	58.068279	123.44891	20.071724	3.271739	16.002243	0	4.109308	719	2-amino-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, difluoromethyl, and 3-(trifluoromethyl)phenyl groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a member of pyridines, a difluorobenzene and an olefinic compound." }
Fc1cc(cc(F)c1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_720	1	null	7.221849	378.37469	3.1444	3	0	3	28	0	1	4	71.580002	73.585999	100.3472	48.398998	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	1	0	0	0	0	11	0	0	2	6	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	2	0	0	0	0	0	3.547	0	0	0	0	31.189199	0	0	1.7737	6.3564	0	-0.5719	9.0992	0	0	0	0	6.137	5.4562	2.6449	0	0	15.9607	0	0	31.934799	0	0	0	0	0	3.547	0	0	0	0	2.8354	0	0	0.8869	1.0594	0	-0.5719	9.0992	0	0	0	0	6.137	5.4562	2.6449	0	0	15.9607	0	0	15.9674	0	0	0	0	0	154	462	188	451	51	20.284718	1.898305	2.063605	0.222032	1,861	4.92328	25.855598	24	2.494108	0.201675	384.03906	114.04932	136.38908	62	8,100	15,021	21.280613	11	8,380	28,393	132.92857	91	1,174	88	43.940018	6.185547	2.635265	532	247	8.821428	1.216837	14.934021	8.526238	6.519399	4.814378	3.321531	1.956668	0.533358	0.27504	0.141726	0.074067	0.038622	0.019764	1,433.3	126.71422	3.337404	1,080	0.82512	7	4.222222	3.361111	2.002222	1.222778	0.79932	0.557327	0.305634	0.300949	0.074278	0.225806	0.091787	0.065904	0.039259	0.023976	0.018589	0.016392	0.010539	0.012038	0.005306	0.504291	6,742	68.256348	114.04932	84.582336	15.5	24	15	0	76	0	0	0	0	18	0	0	0	0	4	0	0	0	0	1,444.125	1,445.7974	1,442.3611	1,686.4551	1,764.6543	1.994209	1.992407	1.995889	1.756466	1.69462	11	6	0.833333	1.559698	19.88854	13.413558	12.577645	10.931272	9.227836	6.281979	19.88854	13.413558	12.577645	10.931272	9.227836	6.081995	0.710305	0.432695	0.273427	0.168173	0.1073	0.064702	3.709716	263.85376	21.127262	8.554279	6.438202	6.454589	0.594283	0.363405	0.208389	0.118134	73.583336	0	0	1	3	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	400.46436	0	400.46436	25.618038	71.11351	76.956314	21.84379	18.911983	11.360349	0	0	35.550434	139.10994	0	40.23315	45.257252	0.447259	0	25.739992	52.105152	75.613846	118.38372	31.432074	3.271739	7.98017	0	0	720	2-amino-5-[3-(3,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, difluoromethyl, and amino groups, respectively. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a difluorobenzene, an aromatic ketone, a tertiary amino compound and an antifungal amine." }
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1	BACE_721	1	null	7.221849	444.38171	5.4428	4	0	5	32	1	1	4	80.809998	94.335999	108.7197	50.688999	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	1	0	0	0	0	11	0	0	2	6	0	2	1	0	0	0	0	1	1	1	0	0	1	1	0	4	0	0	0	0	0	3.4312	0	0	0	0	30.383699	0	0	1.4209	5.6916	0	-5.4246	9.0611	0	0	0	0	6.0223	4.7899	2.5038	0	0	16.059401	5.0183	0	58.221901	0	0	0	0	0	3.4312	0	0	0	0	2.7622	0	0	0.7105	0.9486	0	-2.7123	9.0611	0	0	0	0	6.0223	4.7899	2.5038	0	0	16.059401	5.0183	0	14.5555	0	0	0	0	0	176	612	212	558	57	22.364161	1.828571	2.011499	0.211458	2,807	5.659274	29.242432	27	2.85403	0.204868	5,128.1587	136.08792	164.59807	74	11,968	24,532	32.582031	13	12,256	50,605	175.4375	115	1,934	134	60.967575	6.300719	6.103865	720	339	10.59375	1.792969	16.598198	9.328499	7.03934	5.096158	3.495065	2.079371	0.518694	0.266529	0.132818	0.071777	0.037581	0.019433	2,177.7666	169.50893	3.688382	1,080	0.799586	9	5.111111	3.861111	2.184444	1.451945	1.127392	0.848143	0.630401	0.421265	0.181512	0.257143	0.096436	0.067739	0.037663	0.025473	0.023487	0.019276	0.013704	0.010532	0.007892	0.551453	11,729	78.657143	136.08792	96.889961	19.5	30	49	0	146	0	0	7	0	52	0	0	0	0	45	0	0	0	0	2,157.7798	2,161.3018	2,153.7979	2,843.1682	3,037.2732	1.96318	1.960721	1.965668	1.564203	1.483148	14	7	1	1.522031	23.095648	15.114846	14.97321	11.975583	9.969713	6.926258	23.095648	15.114846	14.97321	11.975583	9.969713	6.726274	0.721739	0.431853	0.282513	0.16867	0.107201	0.065944	4.000199	312.36621	24.875582	9.789689	7.908722	7.610132	0.602848	0.347958	0.19148	0.105509	94.333336	0	0	1	3	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	449.99084	0	449.99084	25.618038	79.693512	66.194153	20.673861	18.911983	76.895821	0	0	8.022072	153.9814	0	40.543346	19.148586	18.222477	54.055416	42.899986	50.148827	58.068279	123.44891	20.071724	3.271739	16.002243	0	4.109308	721	(5R)-2-amino-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(trifluoromethyl)pyrazole carrying an additional (2-piperidinyl)methyl substituent at position 5. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, a member of piperidines, a tertiary amino compound and an organofluorine compound." }
FC(F)(F)CCCc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_722	1	null	7.221849	441.39441	5.2814	3	0	8	31	1	1	3	67.919998	95.834999	103.0316	46.266998	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	3	0	0	8	1	0	2	4	0	2	1	0	0	0	0	1	0	1	0	0	1	1	0	5	0	0	0	0	0	3.5294	0	4.1854	0	0	24.7232	-2.336	0	1.6952	6.3013	0	-4.1945	9.2083	0	0	0	0	6.229	0	2.6308	0	0	16.335501	5.9289	0	76.138496	0	0	0	0	0	3.5294	0	1.3951	0	0	3.0904	-2.336	0	0.8476	1.5753	0	-2.0972	9.2083	0	0	0	0	6.229	0	2.6308	0	0	16.335501	5.9289	0	15.2277	0	0	0	0	0	164	598	193	493	51	20.572401	1.754717	1.94182	0.220474	2,730	5.870968	28.796389	23	2.812889	0.221223	8,597.0146	125.88841	159.45352	73	11,229	23,891	35.311134	12	11,088	49,636	176.12903	115	1,895	139	65.277611	6.189414	5.496279	719	350	11.290322	1.858481	16.495569	9.37749	7.116572	5.007768	3.406526	2.106007	0.532115	0.284166	0.145236	0.08077	0.043121	0.022404	2,243.0667	121.80859	4.127053	180	0.852499	9.5	4.444445	3.361111	2.002222	1.514445	1.048209	0.651077	0.539194	0.455941	0.316198	0.287879	0.090703	0.065904	0.038504	0.029124	0.022787	0.017134	0.015406	0.013027	0.0102	0.580467	11,947	72.902428	125.88841	93.820663	20	6	30	0	144	0	0	7	0	91	0	0	0	0	98	0	0	0	0	2,218.9644	2,222.8372	2,214.0344	2,865.4333	3,059.832	2.097401	2.094611	2.100617	1.698087	1.610418	15	8	0.875	1.707098	22.81119	14.52553	14.471214	10.70314	8.61446	6.131038	22.81119	14.52553	14.471214	10.70314	8.61446	5.931054	0.735845	0.440168	0.295331	0.172631	0.109044	0.066641	3.939541	283.08566	25.331141	10.318616	8.868899	8.431687	0.597755	0.324783	0.173011	0.097908	95.833336	0	0	1	2	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	483.50195	0	483.50195	38.681084	62.533512	56.947674	9.751966	107.73795	5.065188	0	0	0	202.78458	0	40.543346	9.706819	90.539619	0	51.479984	33.712444	115.38407	91.162437	31.029167	3.271739	7.98017	0	8.692145	722	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-[3-(4,4,4-trifluorobutyl)phenyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2S)-1,2,4-triazol-3-one which is substituted at position 2 by a 1,2,4-triazol-1-yl group and at position 5 by a trifluoromethoxyphenyl group. It is an ether, a member of pyrazoles, a member of triazoles and a member of oxolanes." }
Brc1cc(ccc1OC(=O)NC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O	BACE_723	1	null	7.221849	540.4903	2.9718	4	3	8	33	0	4	3	117.69	80.000999	129.8329	58.780998	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	1	3	0	4	0	0	7	4	0	1	5	0	0	0	1	1	0	0	0	0	0	0	1	3	1	0	0	0	0	1	0	1	13.2637	0	9.0628	0	0	27.172501	6.3382	0	0.3633	11.6555	0	0	0	4.9867	4.3705	0	0	0	0	0	0	17.368799	49.0853	7.0105	0	0	0	0	-2.3171	0	4	4.4212	0	2.2657	0	0	3.8818	1.5846	0	0.3633	2.3311	0	0	0	4.9867	4.3705	0	0	0	0	0	0	17.368799	16.361799	7.0105	0	0	0	0	-2.3171	0	4	170	408.09088	195	334.49857	51	22.076477	1.775785	1.952253	0.212831	3,592	6.803031	30.960299	22	3.225028	0.243804	11,973.888	131.84387	176.89447	70.416664	14,890	23,027.771	39.711662	12	14,985	35,528.223	217.69698	154	2,102	171	47.804058	5.743613	5.016124	935	451	13.666667	2.323232	19.421907	11.72978	9.727759	6.6804	4.936245	3.087933	0.588543	0.335137	0.194555	0.11134	0.065817	0.038599	2,952.3333	150.88847	5.517108	216	1.00541	9.5	4	2.75	2.511111	1.215278	0.93551	0.626736	0.555052	0.3525	0.243751	0.271429	0.08	0.053922	0.053428	0.025857	0.021262	0.014575	0.013876	0.009792	0.007386	0.54414	18,367	75.302101	131.84387	114.33723	17.902779	11	67	13	0	0	13	72	24	0	0	31	0	7	0	0	0	0	0	2,912.7119	3,017.3267	2,912.4253	3,740.3	3,847.1914	1.857313	1.788164	1.857445	1.472406	1.438939	18	9	1	1.517249	25.422998	17.005423	16.994894	12.844142	10.48491	7.887197	24.172998	15.574519	14.967082	11.322261	8.818798	6.419045	0.732515	0.444986	0.299342	0.188704	0.117584	0.080238	4.263031	292.12793	28.844576	13.186842	11.913281	11.526329	0.591486	0.329212	0.162572	0.095592	79.555557	0	0	0	3	0	0	33	35	18	18	3	3	1	1	33	-15	0.545455	-1.666667	0.166667	595.05084	1.780932	593.2699	49.506618	81.564728	94.621742	9.499695	7.938765	5.448194	0	0	0	346.47107	18.41943	9.499695	58.512768	0	0	54.931438	76.453125	165.98389	142.15147	25.847788	0	8.188327	0	35.062889	723	None	{ "generated_text": "The molecule is a sulfonium compound that is the conjugate acid of talarozole sulfonic acid, obtained by protonation of the secondary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a talarozole sulfonic acid." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_724	1	null	7.221849	532.6424	2.9831	4	3	14	38	0	4	3	95.480003	95.000999	140.3614	62.747002	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	0	8	0	0	7	4	0	2	5	0	0	0	1	1	0	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	13.2603	0	22.5634	0	0	23.3901	5.1016	0	3.3162	7.7469	0	0	0	4.9659	6.1086	0	0	0	0	4.0398	0	17.727699	36.876999	8.0307	0	35.215	0	0	0	0	0	4.4201	0	2.8204	0	0	3.3414	1.2754	0	1.6581	1.5494	0	0	0	4.9659	6.1086	0	0	0	0	4.0398	0	17.727699	18.438499	8.0307	0	17.6075	0	0	0	0	0	188	527	215	462	56	25.659996	1.809524	1.96455	0.197411	5,199	7.395448	34.681927	21	3.208455	0.224879	25,251.877	158.77025	212.38365	84.5	21,489	35,419	48.526318	12	21,725	58,170	273.63159	179	3,596	230	61.978313	6.212722	2.390457	1,126	544	14.315789	2.01662	22.460159	13.398648	10.079713	7.196297	4.703067	3.084866	0.591057	0.334966	0.186661	0.107407	0.060296	0.037167	4,729.6665	210.71985	5.638099	180	1.004899	8.5	4	3.256944	2.045556	1.344167	0.993515	0.712691	0.613772	0.350949	0.371393	0.2125	0.074074	0.05816	0.037881	0.025362	0.018398	0.012727	0.01096	0.006499	0.007282	0.45656	27,592	86.595757	158.77025	115.28485	22.25	14	65	0	46	0	0	51	0	78	0	0	0	0	4	0	0	0	0	4,548.4883	4,554.8149	4,546.7539	5,928.2051	6,309.9536	1.784837	1.782436	1.785275	1.378792	1.297891	19	10	0.9	1.568982	27.656126	18.209948	16.069082	12.923188	9.920997	6.641122	27.656126	18.209948	16.069082	12.923188	9.920997	6.338373	0.727793	0.455249	0.297576	0.192883	0.127192	0.081261	4.70231	347.10614	32.397587	16.356386	14.381965	13.944931	0.572212	0.331281	0.172853	0.092072	95	0	0	1	2	0	0	38	40	17	17	3	3	1	1	31	-14	0.447368	-1.647059	0.176471	715.38953	1.780932	713.60858	83.844681	76.698479	94.724991	9.751966	5.29251	16.425537	0	0	35.550434	393.10092	28.171394	42.655674	36.25539	0	0	36.364441	60.335018	248.44307	179.33723	35.014828	0	24.148668	0	24.663788	724	None	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the secondary amino group of N-(2,6-difluorocyclohexane-1,3-diamine-kappa(2)N-yl)-5-(trifluoromethyl)cyclohexane-1,3-diamine. It is a conjugate acid of a N-(2,6-difluorocyclohexane-1,3-diamine-kappa(2)N-yl)-5-(trifluoromethyl)cyclohexane-1,3-diamine." }
Fc1ccc(OC)cc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_725	1	null	7.221849	383.41611	2.9367	4	0	2	28	0	1	4	77.150002	68.335999	102.5537	46.493999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	4	0	1	0	0	6	0	0	2	6	0	2	1	0	0	0	0	1	0	1	0	0	1	2	0	1	0	0	0	0	0	16.0583	0	2.0814	0	0	18.759899	0	0	2.3402	8.9968	0	0.7205	9.4113	0	0	0	0	6.6044	0	2.903	0	0	16.5926	16.3314	0	17.554199	0	0	0	0	0	4.0146	0	2.0814	0	0	3.1266	0	0	1.1701	1.4995	0	0.3603	9.4113	0	0	0	0	6.6044	0	2.903	0	0	16.5926	8.1657	0	17.554199	0	0	0	0	0	160	438	197	445	54	19.591572	1.806452	2.013147	0.225926	1,833	4.849206	25.712639	27	2.494108	0.199301	2,145.1992	115.7184	135.95729	62	7,917	13,565	21.494898	13	8,086	23,360	130.92857	91	1,118	104	40.936348	6.506819	2.429296	536	250	8.928572	1.234694	16.245695	8.977218	7.789693	5.28497	3.897805	2.525168	0.580203	0.289588	0.158973	0.07772	0.041912	0.021769	1,307.3334	115.57784	2.923227	1,050	0.868763	9	4.888889	3.861111	2.756111	1.691667	0.880907	0.630244	0.487804	0.279383	0.147844	0.290323	0.099773	0.071502	0.053002	0.033833	0.022023	0.019695	0.01626	0.011641	0.01232	0.618052	6,592	69.559738	115.7184	83.604935	15.5	6	51	0	24	0	0	22	0	20	0	0	0	0	0	0	0	0	0	1,433.7678	1,435.1458	1,433.0691	1,853.6478	1,956.6538	2.033411	2.031763	2.034101	1.622514	1.548298	11	6	0.833333	1.592634	20.26722	13.165469	13.275647	11.23948	9.320359	7.243655	20.26722	13.165469	13.275647	11.23948	9.320359	7.043671	0.723829	0.424693	0.270932	0.165286	0.100219	0.063456	3.616965	270.22714	21.183815	7.56915	5.768401	5.726552	0.612245	0.369268	0.201387	0.12187	68.333336	0	0	1	3	0	0	28	31	20	22	4	2	0.5	2	42	-20	0.714286	-2	0.1	446.85657	0	446.85657	63.372482	40.783108	45.990231	19.503931	16.265728	15.810551	0	0	17.775217	227.35533	19.503931	30.791382	27.482035	0.447259	0	8.579997	65.467766	154.59517	102.7002	25.751898	3.556777	7.98017	0	0	725	2'-amino-6-(2-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(dimethylamino)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-alkylpyrrolidine, a member of cyclopropanes and an organic heterotricyclic compound. It is a conjugate base of a buspirone(1+)." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOCC1)c1cc(ccc1)C(C)(C)C	BACE_727	1	null	7.21467	475.59109	2.2609	3	3	9	34	0	2	3	75.169998	83.167999	127.4633	57.639999	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	0	4	0	6	0	0	7	2	0	1	5	0	2	0	1	1	0	0	0	0	0	0	1	1	1	0	2	0	0	0	0	0	19.3431	0	16.773399	0	0	26.4296	2.3643	0	1.3321	9.6765	0	3.6859	0	5.5718	5.758	0	0	0	0	0	0	17.879601	16.395399	9.3506	0	34.639198	0	0	0	0	0	4.8358	0	2.7956	0	0	3.7757	1.1821	0	1.3321	1.9353	0	1.843	0	5.5718	5.758	0	0	0	0	0	0	17.879601	16.395399	9.3506	0	17.319599	0	0	0	0	0	176	457	202	404	53	22.651842	1.773913	1.946885	0.210111	3,550	6.327986	31.131395	23	2.821711	0.214556	12,882.381	141.36749	181.01149	75	14,720	24,338	32.941177	12	14,802	39,586	208.82353	148	2,068	124	49.835064	5.67963	2.349522	800	386	11.352942	1.588235	20.535782	11.917145	10.395329	6.669698	4.679387	2.76912	0.603994	0.331032	0.19991	0.107576	0.059992	0.034187	3,156.1667	156.69473	5.469247	216	0.993095	10.5	4.222222	2.8125	1.773333	1.791667	1.039184	0.784722	0.570673	0.334375	0.318029	0.291667	0.081197	0.053066	0.033459	0.033179	0.018557	0.015091	0.012142	0.008155	0.008155	0.546513	16,263	79.539177	141.36749	100.61269	19.5	4	26	0	28	0	0	22	0	54	0	0	0	0	4	0	0	0	0	3,091.1846	3,094.676	3,089.28	3,774.4246	3,970.427	1.894183	1.892225	1.894941	1.56484	1.492506	14	7	1	1.659154	24.93251	15.981819	15.774277	11.203	9.302227	6.094495	24.93251	15.981819	15.774277	11.203	9.302227	6.094495	0.733309	0.443939	0.303351	0.180694	0.119259	0.075241	4.204068	312.96967	28.453619	12.417217	11.225083	10.391611	0.59246	0.320014	0.167188	0.093857	83.166664	0	0	0	3	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	641.78522	23.105251	618.67999	80.118355	46.453693	78.810722	21.32432	7.938765	11.360349	0	0	35.550434	360.22858	28.423664	24.717337	35.550434	0	0	56.657166	27.648426	238.94206	165.71175	23.302103	7.98017	8.188327	0	24.663788	727	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." }
Oc1ccc(cc1-c1cc(cnc1)C#CC)C1(N=C(C)C(=N1)N)C1CC1	BACE_729	1	null	7.21467	344.4097	3.8538	4	1	3	26	0	1	4	83.860001	55.751999	91.444298	44.701	1	0	1	0	0	1	1	1	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	2	0	1	0	0	6	1	2	2	5	0	1	1	0	0	0	0	2	1	0	0	1	0	0	0	0	0	0	0	0	0	7.6586	0	3.0629	0	0	19.663099	2.0851	8.4768	3.8014	9.1189	0	0.5353	9.4276	0	0	0	0	13.7015	5.7705	0	0	14.1094	0	0	0	0	0	0	0	0	0	3.8293	0	3.0629	0	0	3.2772	2.0851	4.2384	1.9007	1.8238	0	0.5353	9.4276	0	0	0	0	6.8507	5.7705	0	0	14.1094	0	0	0	0	0	0	0	0	0	144	342	176	379	45	19.186106	1.937888	2.091595	0.2283	1,601	4.926154	24.508711	23	2.687413	0.219488	150.09331	100.03792	124.63169	55	7,016	11,157	20.384615	10	7,269	18,068	123.15385	88	914	102	24.229671	4.434008	1.911826	531	244	9.384615	1.461538	14.82187	8.671013	6.763894	5.028282	3.510563	2.272626	0.570072	0.299	0.1573	0.083805	0.046192	0.024177	1,250.9	118.64699	3.45616	540	0.897001	6.5	3.722222	2.298611	1.695556	1.264445	0.659501	0.550453	0.214427	0.165008	0.097749	0.224138	0.093056	0.05108	0.039432	0.03084	0.018843	0.017757	0.008577	0.009706	0.008886	0.493428	5,889	61.029247	100.03792	77.312881	13	30	25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,243.7024	1,244.2856	1,243.8018	1,396.1915	1,436.0629	1.897143	1.896297	1.897002	1.707206	1.664257	12	6	1	1.473585	18.31119	12.530843	11.602754	10.10464	8.030062	6.095985	18.31119	12.530843	11.602754	9.529725	8.030062	5.798576	0.704277	0.432098	0.269831	0.167188	0.105659	0.065893	3.680039	232.98839	19.322235	9	6.542222	6.688466	0.590064	0.36122	0.201214	0.117932	57.25	1	0	1	2	0	0	26	29	20	20	4	4	1	1	36	-16	0.769231	-1.6	0.2	404.285	32.825138	371.45987	35.057861	39.333271	82.66375	22.76877	27.439899	5.065188	0	28.375778	0	163.58049	16.386227	32.001633	9.706819	0	14.038015	8.579997	53.80117	148.99492	88.989174	27.123116	-3.524382	8.188327	0	0	729	4-(4-amino-2-cyclopropyl-5-methylimidazol-2-yl)-2-(5-prop-1-ynylpyridin-3-yl)phenol	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by cyclohexyl, p-cyanophenyl and amino groups, respectively. It is a broad-spectrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a nitrile, an aromatic amine, a cyclic ketone, a primary amino compound, a tertiary amino compound and an olefinic compound." }
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(C)c(NCC)c1)Cc1ccccc1	BACE_732	1	null	7.200659	583.66431	3.5841	3	4	13	42	0	2	4	98.279999	108.419	157.0027	70.789001	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	0	1	1	0	0	1	0	0	0	0	0	2	0	7	0	0	11	2	0	2	7	0	1	0	1	2	0	0	0	0	1	0	1	2	0	0	3	0	0	0	0	0	9.1014	0	17.090099	0	0	38.740299	2.2123	0	2.69	14.8965	0	-3.8457	0	4.7074	12.2121	0	0	0	0	3.6867	0	17.721001	35.1506	0	0	47.669601	0	0	0	0	0	4.5507	0	2.4414	0	0	3.5218	1.1061	0	1.345	2.1281	0	-3.8457	0	4.7074	6.106	0	0	0	0	3.6867	0	17.721001	17.5753	0	0	15.8899	0	0	0	0	0	216	617	250	558	65	29.125732	1.846154	2.000645	0.185294	6,615	7.682927	37.344288	27	3.098158	0.211103	31,629.818	187.49759	240.79231	93.5	27,872	48,301	52.761906	14	28,790	85,248	315	213	4,284	218	67.810173	6.622724	5.675588	1,215	576	13.714286	2.122449	23.877468	14.259909	10.610856	7.495806	4.933749	3.26994	0.568511	0.316887	0.168426	0.094884	0.052487	0.030277	5,864.4668	351.43665	6.300262	1,080	0.950661	9.5	5.111111	2.9375	2.635556	1.822778	1.12322	0.646755	0.674225	0.545	0.334152	0.211111	0.081129	0.045192	0.041181	0.026417	0.017018	0.010266	0.011237	0.008516	0.005221	0.452067	36,344	100.19279	187.49759	126.25328	24.25	36	66	0	138	0	0	22	0	114	0	0	0	0	6	0	0	0	0	5,568.8809	5,577.0786	5,565.542	7,149.6489	7,607.4702	1.618428	1.616249	1.619005	1.273106	1.200599	17	9	0.888889	1.36825	30.277445	20.061901	18.591824	14.660795	11.11898	8.24495	30.277445	20.061901	18.591824	14.660795	11.11898	7.858867	0.720892	0.44582	0.295108	0.18558	0.118287	0.0763	4.942126	416.60931	34.692028	16.403835	14.652413	13.549578	0.582795	0.333752	0.173283	0.099805	108.41666	0	0	1	3	0	0	42	45	23	23	4	4	1	1	42	-19	0.547619	-1.652174	0.173913	728.77808	1.780932	726.99719	69.25798	111.01847	111.25114	0	66.997986	9.368727	0	0	0	360.88379	18.41943	42.655674	7.226261	54.055416	0	78.945702	56.128246	211.87975	175.81718	33.690342	0	23.859961	0	26.100143	732	None	{ "generated_text": "The molecule is a guanidinium ion resulting from the protonation of the guanidinyl group of guanadrel. It is a conjugate acid of a guanadrel." }
FC(F)(F)c1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_733	1	null	7.200659	404.38571	2.5393	4	0	2	29	0	1	4	80.809998	81.418999	99.690903	44.422001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	3	0	1	0	0	6	0	0	2	5	0	3	1	0	0	0	0	1	1	1	0	0	1	1	0	3	0	0	0	0	0	12.2877	0	1.966	0	0	16.1681	0	0	2.12	6.0802	0	-3.6281	9.2945	0	0	0	0	6.4634	5.078	2.7963	0	0	16.4144	8.6836	0	44.6497	0	0	0	0	0	4.0959	0	1.966	0	0	2.6947	0	0	1.06	1.216	0	-1.2094	9.2945	0	0	0	0	6.4634	5.078	2.7963	0	0	16.4144	8.6836	0	14.8832	0	0	0	0	0	168	524	205	492	55	19.879253	1.766498	1.984747	0.224285	2,062	5.078818	26.600773	29	2.490014	0.202675	4,650.6055	121.14011	143.22574	66.5	8,862	17,011	23.110582	14	9,037	32,533	142.20689	100	1,224	93	55.882961	6.091132	5.755506	561	263	9.068966	1.317479	16.04059	8.925874	7.903966	5.199344	3.810082	2.475044	0.553124	0.278934	0.151999	0.075353	0.040969	0.021337	1,487.9714	127.22745	3.264235	1,050	0.836801	10.5	5.333334	3.923611	2.662778	1.955556	0.840907	0.621563	0.551036	0.37	0.344767	0.328125	0.102564	0.071338	0.050241	0.038344	0.02051	0.019424	0.018368	0.013214	0.017238	0.662129	7,802	72.296249	121.14011	85.949371	17.25	30	39	0	102	0	0	5	0	57	0	0	0	0	6	0	0	0	0	1,622	1,624.4941	1,619.2998	2,077.8503	2,210.4539	1.983233	1.98087	1.98548	1.599247	1.518565	11	6	0.833333	1.559578	21.189871	13.428106	14.536817	11.296153	9.326368	7.150279	21.189871	13.428106	14.536817	11.296153	9.326368	6.950295	0.730685	0.419628	0.279554	0.163712	0.100284	0.062615	3.675237	282.37439	22.033064	7.454012	6.173187	5.663267	0.625205	0.358059	0.187874	0.113523	81.416664	0	0	1	3	0	0	29	32	20	22	4	2	0.5	2	42	-20	0.689655	-2	0.1	435.28168	0	435.28168	50.678848	23.623112	76.956314	31.595757	72.9674	5.065188	0	0	0	174.39505	9.751966	40.23315	9.706819	54.502674	0	8.579997	48.307766	163.74533	67.408936	20.071724	3.556777	7.98017	0	1.436357	733	2'-amino-2,2,3'-trimethyl-6-[5-(trifluoromethyl)pyridin-3-yl]spiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of azabicycloalkanes that is 9H-purine substituted by a (2-methylpropyl)nitrilo group, amino group and trifluoromethyl group at positions 2, 4, 5 and 6, respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is an azabicycloalkane, an organofluorine compound, a member of pyridines, a tertiary amino compound and an aromatic ether." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2nccn2C)CC12CCC2)CC(C)(C)C	BACE_734	1	null	7.19382	576.74939	2.2677	6	3	12	42	0	3	5	115.11	88.667999	160.13741	72.293999	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	1	0	1	1	1	1	0	0	0	0	0	0	0	5	0	8	0	0	8	3	0	1	6	0	2	0	1	1	0	0	0	2	0	1	1	1	2	0	0	0	0	0	0	0	24.005699	0	23.305599	0	0	32.049198	5.1278	0	1.4772	16.447701	0	3.6308	0	5.6127	6.202	0	0	0	13.9572	0	3.7473	18.618099	17.594101	18.224199	0	0	0	0	0	0	0	4.8011	0	2.9132	0	0	4.0062	1.7093	0	1.4772	2.7413	0	1.8154	0	5.6127	6.202	0	0	0	6.9786	0	3.7473	18.618099	17.594101	9.1121	0	0	0	0	0	0	0	226	513	264	516	64	30.106562	1.894737	2.047916	0.182251	6,460	7.502904	37.168159	32	3.036706	0.205532	11,257.58	190.21512	239.83246	90.5	27,802	41,250	49.333332	15	29,279	63,826	307.61905	214	3,932	189	41.367237	5.603606	2.113911	1,234	572	13.619047	1.845805	25.598658	15.082735	13.336656	7.919306	6.241834	4.113559	0.609492	0.327886	0.199055	0.097769	0.057795	0.032137	5,555.7856	439.00198	6.09864	4,200	0.983657	11.5	4.444445	3.625	2.623333	1.388889	1.337143	0.881059	0.76392	0.640316	0.439961	0.25	0.068376	0.056641	0.039154	0.020425	0.020571	0.013349	0.011575	0.009416	0.006567	0.489508	34,546	102.13684	190.21512	125.78503	22.25	76	146	0	0	0	0	42	0	0	0	0	0	0	0	0	0	0	0	5,613.4819	5,617.8159	5,614.251	6,799.9463	7,105.3423	1.395898	1.394814	1.39571	1.159385	1.11103	17	9	0.888889	1.21825	29.907202	20.038557	19.434397	14.214443	12.193809	9.124112	29.907202	20.038557	19.434397	14.214443	11.73042	8.73803	0.712076	0.435621	0.290066	0.175487	0.112793	0.071041	4.981052	431.92856	33.365784	15.526628	15.234375	12.334717	0.589569	0.324003	0.17751	0.098967	88.666664	0	1	1	3	0	0	42	46	24	26	5	3	0.6	1.666667	49	-23	0.571429	-1.916667	0.125	775.43732	1.780932	773.65637	105.53407	47.399673	136.62085	42.517651	9.594177	0	0	0	7.407086	426.3638	37.874714	24.717337	18.883535	0	0	56.657166	36.865875	338.72379	171.52759	41.947918	7.407086	16.168497	0	24.663788	734	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." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(F)cc2)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_735	1	null	7.180456	611.67438	5.1275	4	3	13	44	0	2	4	100.41	114.003	158.5594	74.223	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	1	0	1	0	0	0	0	0	3	0	6	0	0	11	2	0	2	7	2	0	0	1	1	0	0	0	0	1	1	1	2	1	0	3	0	0	0	0	0	12.6436	0	15.303	0	0	34.347099	1.6218	0	1.7943	9.1039	3.119	0	0	4.8231	5.6231	0	0	0	0	3.7	2.8607	17.530701	35.4506	7.9778	0	52.787201	0	0	0	0	0	4.2145	0	2.5505	0	0	3.1225	0.8109	0	0.8971	1.3006	1.5595	0	0	4.8231	5.6231	0	0	0	0	3.7	2.8607	17.530701	17.7253	7.9778	0	17.595699	0	0	0	0	0	224	675	260	609	69	30.342129	1.833333	1.992906	0.181542	7,380	7.801269	38.650547	27	3.291248	0.203792	119,189.41	200.88849	254.89084	98.5	30,811	53,412	59.838844	15	31,552	93,900	335.45456	225	4,860	268	76.971733	6.699721	2.455102	1,398	667	15.159091	2.03719	25.025824	14.537569	10.841084	7.473277	4.981585	3.101371	0.568769	0.30931	0.166786	0.090039	0.0479	0.025845	6,522.7358	373.68988	5.744827	1,044	0.92793	10	4.666667	3.888889	2.823889	1.771389	1.409116	0.871599	0.811571	0.543449	0.526281	0.212766	0.071795	0.056361	0.040926	0.025672	0.019571	0.011778	0.011431	0.007548	0.007412	0.457848	40,857	105.65353	200.88849	134.0724	25.75	34	102	0	100	0	0	54	0	119	0	0	0	0	30	0	0	0	0	6,115.1309	6,124.6313	6,111.8271	8,085.4907	8,640.4434	1.705511	1.703042	1.706127	1.307767	1.228165	20	10	1	1.417391	31.802389	21.086958	18.99531	15.310428	12.238512	8.756526	31.802389	21.086958	18.99531	15.310428	12.238512	8.519527	0.722782	0.448659	0.292236	0.184463	0.117678	0.074083	5.062547	446.53131	36.655907	17.826187	15.075719	14.850798	0.576732	0.332592	0.177996	0.101482	114	0	0	1	3	0	0	44	47	21	23	4	2	0.5	2	44	-21	0.477273	-2	0.095238	757.099	1.780932	755.31805	77.625069	102.43847	97.218269	21.378819	9.047772	22.105711	4.298225	0	53.325649	369.66101	28.171394	35.318058	60.809608	0	0	31.915081	83.637657	208.22612	217.76422	40.695004	0	15.87979	0	34.682064	735	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." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(F)cc2)ccc1F)N	BACE_736	1	null	7.180456	382.31229	2.6726	4	1	3	27	0	1	3	89.599998	84.668999	85.821503	39.599998	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	1	0	1	0	0	6	0	0	2	5	0	2	1	0	1	0	0	1	1	0	0	0	1	1	0	4	0	0	0	0	0	3.063	0	0.1411	0	0	13.2904	0	0	0.4893	2.1847	0	-4.2078	8.3604	0	3.9628	0	0	5.1843	4.7261	0	0	0	14.3046	6.3439	0	66.9375	0	0	0	0	0	3.063	0	0.1411	0	0	2.2151	0	0	0.2446	0.4369	0	-2.1039	8.3604	0	3.9628	0	0	5.1843	4.7261	0	0	0	14.3046	6.3439	0	16.7344	0	0	0	0	0	146	546	174	469	48	18.087494	1.76087	1.954056	0.235131	1,850	5.270655	25.576826	22	2.731584	0.228649	2,348.8789	104.31857	132.33348	64	7,831	16,426	22.035666	11	7,899	34,305	137.03703	98	1,054	113	65.662064	6.402018	4.793795	586	279	10.333333	1.506173	13.97134	7.711493	6.025785	4.156055	2.578154	1.37349	0.517457	0.265914	0.13695	0.072913	0.036831	0.018313	1,487.6666	92.337189	4.273393	216	0.797741	8.5	5.333334	2.875	2.408889	1.097222	0.648163	0.526042	0.369866	0.214375	0.177431	0.293103	0.121212	0.059896	0.057354	0.027431	0.019641	0.019483	0.014226	0.008932	0.009857	0.621279	7,366	62.932594	104.31857	81.974571	17.5	35	42	0	102	0	0	9	0	54	0	0	0	0	47	0	0	0	0	1,440.3928	1,443.8705	1,437.0464	1,986.3152	2,156.5378	2.107981	2.10366	2.111576	1.576123	1.464945	13	7	0.857143	1.649022	19.819626	12.62083	12.645114	10.273859	7.732626	5.556281	19.819626	12.62083	12.645114	10.273859	7.732626	5.556281	0.73406	0.435201	0.287389	0.180243	0.110466	0.074084	3.631913	235.26813	21.473013	8.249802	6.377873	6.56104	0.609965	0.357564	0.174592	0.101627	84.666664	0	0	0	3	0	0	27	29	18	18	3	3	1	1	33	-15	0.666667	-1.666667	0.166667	392.26422	0	392.26422	36.517349	37.363598	75.941307	19.400335	12.353073	16.044712	40.736389	0	35.550434	118.35703	9.751966	30.791382	97.257263	0	0	0	53.205711	40.202946	97.409721	53.004658	-5.536391	9.75903	7.691464	-1.273525	736	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of naphthalenes, an organofluorine compound, an aromatic ether, a member of ureas and a tertiary amino compound." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_737	1	null	7.173925	715.84839	5.3998	6	3	19	52	0	2	4	117.07	125.17	197.57491	90.940002	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	0	0	0	4	0	8	0	0	15	2	0	3	9	0	0	0	1	1	0	0	1	0	1	0	1	2	2	0	2	0	0	0	0	0	17.7896	0	20.5791	0	0	52.807701	1.8722	0	4.7401	16.1668	0	0	0	4.9607	5.9865	0	0	6.7266	0	4.3233	0	18.0914	38.1078	16.5823	0	36.080601	0	0	0	0	0	4.4474	0	2.5724	0	0	3.5205	0.9361	0	1.58	1.7963	0	0	0	4.9607	5.9865	0	0	6.7266	0	4.3233	0	18.0914	19.0539	8.2912	0	18.0403	0	0	0	0	0	256	723	291	670	78	35.887306	1.857143	1.993996	0.166928	11,763	8.87104	44.25948	27	3.441941	0.194742	297,125.31	249.6861	316.74564	114	48,899	80,513	83.5	15	50,155	134,820	452.42307	303	7,770	350	74.373383	7.028924	2.440318	1,825	875	16.826923	2.301775	30.279722	17.63373	12.736126	8.490967	5.8611	3.355041	0.582302	0.320613	0.174467	0.094344	0.052803	0.02943	10,611.667	516.98651	6.225372	1,296	0.96184	11	4.888889	3.5625	2.6	2.013889	1.506939	1.008681	0.999496	0.6475	0.578818	0.2	0.066971	0.045673	0.033333	0.02456	0.017321	0.011208	0.010747	0.006816	0.006158	0.416629	72,563	124.66051	249.6861	158.06448	29.5	42	138	0	76	0	0	94	0	106	0	0	0	0	4	0	0	0	0	9,676.9043	9,688.5723	9,675.2617	13,020.177	13,951.665	1.739267	1.737266	1.73941	1.309373	1.225905	22	11	1	1.434553	37.459244	25.09129	21.803452	17.360725	14.014994	9.236962	37.459244	25.09129	21.803452	17.360725	14.014994	9.236962	0.72037	0.456205	0.298677	0.192897	0.126261	0.081026	5.678747	546.05713	44.595249	23.835062	20.052467	20.440971	0.565293	0.324929	0.173843	0.09478	125.16666	0	0	0	4	0	0	52	55	24	24	4	4	1	1	44	-20	0.461538	-1.666667	0.166667	934.39355	1.780932	932.61267	99.352318	145.33846	110.94414	9.751966	26.875122	16.425537	0	0	35.550434	490.15561	28.171394	35.876671	54.817677	0	11.863713	80.671432	90.793777	261.31158	281.08524	41.567066	0	23.571255	0	24.663788	737	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." }
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C)COC	BACE_738	1	null	7.173925	600.81061	5.6211	4	4	8	44	0	2	5	96.43	90.501999	165.9066	79.300003	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	4	0	10	0	0	11	2	0	1	7	0	2	0	1	2	0	0	0	0	0	0	1	1	2	0	0	0	0	0	0	0	19.9098	0	30.2904	0	0	47.806999	3.0009	0	1.5385	20.4431	0	3.9272	0	5.7785	13.0211	0	0	0	0	0	0	19.0334	19.046301	18.398199	0	0	0	0	0	0	0	4.9775	0	3.029	0	0	4.3461	1.5005	0	1.5385	2.9204	0	1.9636	0	5.7785	6.5106	0	0	0	0	0	0	19.0334	19.046301	9.1991	0	0	0	0	0	0	0	232	495	270	500	71	31.780539	1.927007	2.059133	0.177386	7,005	7.404862	38.261883	31	3.086783	0.193031	4,603.8179	206.83307	252.87402	93.5	30,100	42,977	46.409092	14	31,712	63,984	318.40909	217	4,462	216	41.406776	6.762252	2.09219	1,277	595	13.522727	1.908058	26.82593	16.180027	13.613124	8.639018	6.446623	4.173121	0.60968	0.337084	0.200193	0.104085	0.060249	0.034489	5,424.4395	409.96353	5.511016	12,672	1.011252	11	4.666667	3	2.546667	2.159722	1.243265	0.913194	0.83094	0.44375	0.342822	0.229167	0.070707	0.042254	0.034886	0.026997	0.014801	0.011002	0.010518	0.006163	0.005529	0.446494	36,848	109.01503	206.83307	131.44688	22.75	18	67	0	0	0	0	45	0	0	0	0	0	0	0	0	0	0	0	6,010.375	6,015.5537	6,011.3643	7,549.9355	7,935.7051	1.478488	1.477177	1.478246	1.180503	1.123371	17	9	0.888889	1.2725	31.158279	21.147947	19.745264	15.103559	12.553991	9.17166	31.158279	21.147947	19.745264	15.103559	12.090603	9.17166	0.708143	0.440582	0.290372	0.181971	0.117384	0.075799	5.016163	465.45074	35.310764	17.413223	14.347154	13.974414	0.583297	0.331081	0.173191	0.099211	90.5	0	1	0	3	0	1	44	48	32	34	5	3	0.6	1.666667	65	-31	0.727273	-1.9375	0.09375	823.13141	1.780932	821.35052	106.48005	97.933678	95.336876	9.751966	12.942568	9.749552	0	0	0	490.93674	38.175629	24.717337	6.779002	0	0	73.817162	69.382759	301.3255	246.41284	21.977617	0	15.87979	0	24.663788	738	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem." }
Clc1cnc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1	BACE_739	1	null	7.173925	399.75491	2.1765	5	1	3	27	0	1	3	102.49	81.779999	86.7631	40.408001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	1	0	1	0	0	0	1	0	1	0	1	0	0	5	0	0	2	5	0	2	1	0	1	0	0	1	2	0	0	0	1	1	0	3	0	0	0	1	0	3.0577	0	0.1418	0	0	11.2233	0	0	0.3813	2.6248	0	-4.2046	8.3442	0	3.8797	0	0	5.169	9.341	0	0	0	14.0414	6.3312	0	51.912998	0	0	0	6.4978	0	3.0577	0	0.1418	0	0	2.2447	0	0	0.1906	0.525	0	-2.1023	8.3442	0	3.8797	0	0	5.169	4.6705	0	0	0	14.0414	6.3312	0	17.3043	0	0	0	6.4978	0	146	513.60492	174	458.11111	48	18.087494	1.76087	1.954056	0.235131	1,850	5.270655	25.576826	22	2.731584	0.228649	2,348.8789	104.31857	132.33348	63.333332	7,831	15,398.223	22.035666	11	7,899	29,959.889	137.03703	98	1,054	113	60.918362	6.41503	4.779134	586	279	10.333333	1.506173	13.841204	7.57129	5.889017	4.019448	2.489424	1.3307	0.512637	0.261079	0.133841	0.070517	0.035563	0.017743	1,487.6666	92.337189	4.273393	216	0.783237	8.5	5.333334	2.875	2.408889	1.097222	0.648163	0.526042	0.369866	0.214375	0.177431	0.293103	0.121212	0.059896	0.057354	0.027431	0.019641	0.019483	0.014226	0.008932	0.009857	0.621279	7,366	62.932594	104.31857	84.738098	16.916666	58	55	0	95	36	0	9	0	35	19	0	0	0	12	35	0	0	0	1,430.8789	1,445.407	1,428.0925	1,996.0768	2,156.5413	2.116903	2.101513	2.119968	1.561626	1.454814	13	7	0.857143	1.649022	20.319626	12.909504	13.053363	10.562533	7.899293	5.770357	19.819626	12.62083	12.645114	10.273859	7.732626	5.556281	0.73406	0.435201	0.287389	0.180243	0.110466	0.074084	3.631912	235.26814	21.975643	8.565365	6.646118	6.971459	0.609965	0.357564	0.174592	0.101627	81.777779	0	0	0	3	0	0	27	29	18	18	3	3	1	1	33	-15	0.666667	-1.666667	0.166667	392.41629	7.041344	385.37494	36.517349	20.203602	96.145233	37.363575	12.353073	12.281507	36.036945	0	17.775217	123.73978	9.751966	30.791382	88.92382	0	0	26.907076	36.045715	62.046734	77.642639	42.625034	-5.536391	16.800375	7.691464	-1.273525	739	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-chloropyrimidine-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, 4, and 5 by 2,6-difluorophenyl, difluoromethyl, and amino groups, respectively. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an antifungal agrochemical. It is a member of pyrazoles, a difluorobenzene, an organofluorine compound and an olefinic compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_740	1	null	7.167491	548.64178	1.8812	5	4	14	39	0	5	3	115.71	100.834	141.8765	63.383999	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	0	7	0	0	7	5	0	2	5	0	0	0	1	1	0	0	0	0	1	0	2	2	1	0	2	0	0	0	0	0	12.9874	0	18.038401	0	0	23.2467	5.4198	0	2.9347	7.6197	0	0	0	4.9375	6.0491	0	0	0	0	3.8658	0	34.309799	36.838001	8.021401	0	35.226898	0	0	0	0	0	4.3291	0	2.5769	0	0	3.321	1.084	0	1.4673	1.5239	0	0	0	4.9375	6.0491	0	0	0	0	3.8658	0	17.1549	18.419001	8.021401	0	17.6134	0	0	0	0	0	194	557	223	482	59	26.065462	1.78626	1.951006	0.19587	5,544	7.481782	35.361824	22	3.215016	0.221586	94,304.531	165.52695	219.49033	87.5	22,865	38,700	49.956608	13	23,076	65,414	284.30768	187	3,795	226	70.537086	6.231749	2.414941	1,159	561	14.384615	2.035503	22.777617	13.49018	10.203077	7.269561	4.80038	3.021435	0.584041	0.329029	0.182198	0.103851	0.058541	0.035133	5,041.0669	218.97636	5.766003	180	0.987086	9	4.444445	3.534722	2.170556	1.399722	1.075147	0.712691	0.638464	0.390949	0.420979	0.219512	0.079365	0.059911	0.037423	0.025921	0.019199	0.012288	0.011201	0.006981	0.007796	0.471801	29,732	89.707352	165.52695	118.3263	23.25	14	87	0	46	0	0	88	0	104	0	0	0	0	4	0	0	0	0	4,854.8335	4,861.584	4,853.1089	6,361.4136	6,774.7705	1.801821	1.799394	1.802226	1.385805	1.303792	19	10	0.9	1.585803	28.526369	18.620632	16.596588	13.363956	10.4659	6.693426	28.526369	18.620632	16.596588	13.363956	10.4659	6.390677	0.731445	0.454162	0.296368	0.190914	0.127633	0.078897	4.731042	362.11337	33.385254	16.501553	14.067874	14.125859	0.576007	0.336824	0.176824	0.089772	100.83334	0	0	1	2	0	0	39	41	17	17	3	3	1	1	31	-14	0.435897	-1.647059	0.176471	725.79041	1.780932	724.00952	80.376228	93.336975	102.91331	9.751966	5.29251	16.425537	0	0	35.550434	382.14346	44.809891	42.655674	36.25539	0	0	31.915081	60.335018	228.22021	189.58354	35.014828	0	32.336994	0	24.663788	740	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1	BACE_741	1	null	7.167491	602.58521	3.022	4	3	10	40	0	4	3	127.5	130.50101	131.40089	57.848999	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	1	0	0	1	1	1	0	1	0	0	1	0	0	3	0	4	0	0	5	4	0	0	6	0	3	1	1	0	0	0	0	1	0	0	1	2	1	0	7	0	0	1	0	0	14.5163	0	6.9645	0	0	16.4063	-0.9895	0	0	6.3632	0	-9.2411	8.6043	4.6033	0	0	0	0	6.7599	0	0	17.241899	34.795101	5.962	0	108.7586	0	0	-2.7639	0	0	4.8388	0	1.7411	0	0	3.2813	-0.2474	0	0	1.0605	0	-3.0804	8.6043	4.6033	0	0	0	0	6.7599	0	0	17.241899	17.3976	5.962	0	15.5369	0	0	-2.7639	0	0	216	763.02368	249	546.46155	66	24.849066	1.643836	1.86121	0.200606	5,744	7.364102	35.773552	31	3.050228	0.215507	15,159,734	178.38188	225.66208	94.666664	23,459	46,485.383	48.16	18	23,372	88,054.922	287.20001	204	3,328	190	112.2075	6.433769	7.111503	1,114	545	13.625	2.3625	22.15131	12.890242	11.780152	7.306427	5.30059	3.251065	0.553783	0.306911	0.178487	0.097419	0.055796	0.033174	4,908.1665	208.00122	6.243426	216	0.920732	15.5	6	4.8125	3.16	2.055556	1.571429	1.069444	0.85941	0.656875	0.574329	0.369048	0.090909	0.072917	0.047879	0.033154	0.02381	0.016453	0.015915	0.012164	0.010836	0.682248	31,128	96.897285	178.38188	126.51527	26.777779	24	79	17	208	0	0	35	13	237	0	0	67	0	90	0	0	0	0	4,732.2842	4,840.4595	4,723.5615	6,545.54	6,949.1475	1.994796	1.946657	1.997456	1.480782	1.408222	17	9	0.888889	1.649482	30.508783	19.024042	21.600851	14.132368	11.92651	8.213506	30.258783	18.170488	20.314619	13.317594	10.896481	7.287962	0.75647	0.432631	0.307797	0.177568	0.1147	0.074367	4.511376	395.35767	34.577026	12.983131	12.318832	11.222952	0.623185	0.326329	0.158707	0.084299	130.05556	0	0	0	3	0	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	660.30914	1.780932	658.5282	50.167561	54.35038	106.92319	20.673861	113.40334	15.429726	4.988153	0	17.775217	276.59769	28.171394	22.294813	51.570648	108.11083	0	30.917171	36.228424	162.91908	146.32231	36.498634	0	8.188327	0.980913	28.106575	741	None	{ "generated_text": "The molecule is a sulfonium compound that is propane-1,3-diol in which the hydrogens attached to both sulfur atoms are replaced by fluorines. It is a sulfonium compound and an organic cation." }
O1c2c(cc(cc2)-c2cc(OC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_742	1	null	7.167491	365.4256	2.7312	4	0	2	27	0	1	4	77.150002	60.668999	102.3373	46.584999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	4	0	1	0	0	7	0	0	2	5	0	2	1	0	0	0	0	1	0	1	0	0	1	2	0	0	0	0	0	0	0	16.440001	0	2.1996	0	0	24.896099	0	0	2.5519	10.4006	0	0.9681	9.4872	0	0	0	0	6.7226	0	2.9966	0	0	16.686199	16.658501	0	0	0	0	0	0	0	4.11	0	2.1996	0	0	3.5566	0	0	1.276	2.0801	0	0.4841	9.4872	0	0	0	0	6.7226	0	2.9966	0	0	16.686199	8.3293	0	0	0	0	0	0	0	154	382	189	410	51	19.186106	1.840909	2.035205	0.2283	1,678	4.780627	25.004404	26	2.509362	0.204534	1,126.1749	109.35252	129.66862	58.5	7,294	11,785	20.773663	12	7,483	19,199	124.2963	86	1,034	103	28.511204	6.147093	2.3008	519	241	8.925926	1.278464	15.945081	8.871569	7.675872	5.203509	3.859886	2.483074	0.590559	0.295719	0.163316	0.080054	0.04337	0.022573	1,187.6952	108.69191	2.86619	1,050	0.887157	8.5	4.444445	3.548611	2.485	1.608333	0.718458	0.583369	0.33738	0.279383	0.147844	0.283333	0.094563	0.069581	0.050714	0.03422	0.019418	0.020835	0.012976	0.013969	0.01232	0.599608	5,993	66.407356	109.35252	80.274811	14.25	6	51	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	1,317.369	1,318.1748	1,317.5897	1,672.099	1,751.8306	2.000005	1.99889	1.9997	1.615032	1.549267	11	6	0.833333	1.572064	19.396976	12.754786	12.748141	10.75736	9.01557	6.837056	19.396976	12.754786	12.748141	10.75736	9.01557	6.637072	0.718407	0.42516	0.271237	0.165498	0.101299	0.06321	3.585115	255.61693	20.280001	7.35627	5.757785	5.525376	0.608245	0.36513	0.201037	0.120441	60.666668	0	0	1	3	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	442.74335	0	442.74335	63.372482	49.363106	45.990231	19.503931	16.265728	10.130377	0	0	0	238.11749	19.503931	30.791382	9.706819	0.447259	0	25.739992	58.844093	152.63884	113.46235	20.071724	3.556777	7.98017	0	0	742	2'-amino-6-(3-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 2,5-dimethylphenyl, cyclohexyl, and 3-(dimethylamino)-2-oxoethyl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of pyrazoles, a member of cyclohexanones, an aromatic ketone, a tertiary amino compound, a primary amino compound and a tertiary alcohol." }
Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC)cc1	BACE_743	1	null	7.154902	416.4707	1.7656	3	0	4	31	0	1	5	77.709999	66.585999	115.5589	55.153	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	0	3	0	0	11	0	0	2	6	0	1	1	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	3.7052	0	7.9879	0	0	38.958801	0	0	5.0756	11.1118	0	0.963	10.4215	0	0	0	0	7.3425	5.1401	4.0369	0	0	0	7.8196	0	17.0751	0	0	0	0	0	3.7052	0	2.6626	0	0	3.5417	0	0	2.5378	1.852	0	0.963	10.4215	0	0	0	0	7.3425	5.1401	4.0369	0	0	0	7.8196	0	17.0751	0	0	0	0	0	172	441	212	467	58	23.750454	2.032787	2.151454	0.205194	2,421	5.206451	28.154505	27	2.666693	0.192055	77.071396	133.45099	155.89938	67	10,735	17,683	27.296566	11	11,398	30,480	156.19354	101	1,711	134	28.904825	6.42003	2.166446	671	305	9.83871	1.338189	17.177378	10.223187	7.621838	5.88756	4.295868	2.647343	0.554109	0.292091	0.149448	0.078501	0.042116	0.0217	1,800.7931	189.82646	3.123013	6,264	0.876273	6	4.666667	3.361111	1.824444	1.222778	0.963311	0.72488	0.413234	0.192816	0.143965	0.171429	0.091503	0.05795	0.030923	0.021082	0.018176	0.015102	0.00961	0.006026	0.008998	0.4218	9,186	78.036224	133.45099	94.877838	16	47	39	0	34	0	0	0	0	11	0	0	0	0	0	0	0	0	0	1,889.3334	1,890.9354	1,888.4939	2,244.613	2,341.7107	1.799554	1.79823	1.80009	1.551636	1.49678	13	7	0.857143	1.415389	21.424074	15.130196	13.523687	12.358538	10.626392	7.574613	21.424074	15.130196	13.523687	12.358538	10.626392	7.374629	0.691099	0.432291	0.26517	0.164781	0.10418	0.063031	4.004953	313.0047	22.719538	9.664142	6.962795	7.082737	0.583508	0.366566	0.212147	0.121698	69.083336	0	0	1	4	0	0	31	35	27	29	5	3	0.6	1.666667	55	-26	0.870968	-1.925926	0.111111	474.31686	5.244615	469.07227	48.610661	79.693512	59.947639	20.673861	18.911983	22.840405	0	0	8.022072	215.61674	9.751966	9.706819	27.539427	18.222477	0	25.739992	66.465668	87.616875	178.23611	20.071724	7.340097	8.022072	-6.106466	21.710098	743	None	{ "generated_text": "The molecule is a member of the class of imidazolium cations that is the conjugate acid of lonipecotic acid, arising from protonation of the nitrogen atom. It is a conjugate acid of a lonipecotic acid." }
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3	BACE_744	1	null	7.154902	353.45801	3.2404	3	0	3	26	0	1	5	67.919998	53.667	98.9702	42.486	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	2	0	6	0	0	4	3	0	2	2	0	2	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	7.8652	0	20.4911	0	0	15.4195	8.0489	0	3.3007	4.7361	0	2.1874	10.0278	0	0	0	0	7.5178	0	3.3709	0	0	17.9732	7.9242	0	0	0	0	0	0	0	3.9326	0	3.4152	0	0	3.8549	2.683	0	1.6504	2.368	0	1.0937	10.0278	0	0	0	0	7.5178	0	3.3709	0	0	17.9732	7.9242	0	0	0	0	0	0	0	156	316	199	343	53	19.879253	1.974684	2.148106	0.224285	1,386	4.264616	23.789072	29	2.410986	0.186959	144.43338	108.10317	120.83733	55.5	6,305	9,091	17.24852	12	6,681	13,640	106.61539	68	1,004	104	25.176912	6.608314	2.11695	469	208	8	1.076923	15.572367	9.753075	8.970969	7.55358	6.76701	4.282054	0.598937	0.325102	0.186895	0.103474	0.06384	0.033194	988.06665	122.81255	2.230709	3,840	0.975307	8	4.444445	3.729167	1.833889	1.295833	1.062948	0.513039	0.191744	0.076875	0.037037	0.266667	0.092593	0.070362	0.035959	0.025408	0.025926	0.019732	0.013696	0.009609	0.012346	0.559951	4,385	66.835495	108.10317	77.810966	12.75	6	30	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	1,199.5536	1,200.1648	1,199.6874	1,410.6688	1,461.231	1.751303	1.750481	1.751134	1.527908	1.483311	10	5	1	1.532094	18.104084	12.471112	12.19335	11.336736	10.031775	7.053281	18.104084	12.471112	12.19335	11.336736	10.031775	6.853296	0.696311	0.415704	0.254028	0.155298	0.094639	0.055269	3.515947	261.22113	18.055555	6.25	4.716269	4.340278	0.609432	0.38539	0.220622	0.12934	53.666668	0	0	1	4	0	0	26	30	21	25	5	1	0.2	5	49	-24	0.807692	-2.285714	0.047619	437.71561	0	437.71561	60.786846	21.235199	45.990231	9.751966	12.353073	5.065188	0	0	0	282.53311	9.751966	30.791382	9.706819	0.447259	0	17.159994	42.281422	214.98196	80.986137	20.071724	3.556777	7.98017	0	0	744	5-(1-adamantyl)-2-amino-5-(4-methoxyphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a piperidin-4-yl group, 4-(2-aminoethyl)phenyl group and a cyclohexyl group at positions 4 and 5. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazolidines, a member of piperidines, an aromatic ketone, a tertiary alcohol and a cyclic ketone." }
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(C)C)N	BACE_746	1	null	7.154902	386.44971	2.3667	5	0	4	29	0	1	4	97.360001	65.251999	110.5063	51.580002	1	0	0	0	0	1	1	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	3	0	0	0	0	10	1	0	2	5	0	1	1	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	12.8742	0	0	0	0	32.980202	1.7962	0	2.2564	10.3611	0	-0.3018	9.4634	0	0	0	0	6.5784	17.449499	2.8935	0	0	16.714001	0	0	0	0	0	0	0	0	4.2914	0	0	0	0	3.298	1.7962	0	1.1282	2.0722	0	-0.3018	9.4634	0	0	0	0	6.5784	5.8165	2.8935	0	0	16.714001	0	0	0	0	0	0	0	0	158	400	193	433	53	20.977865	1.901639	2.061378	0.218333	2,034	5.009852	26.632704	24	2.641406	0.197521	688.80188	119.95617	142.75044	62	8,804	14,435	23.890606	11	9,079	23,952	140.27586	91	1,429	113	27.926672	6.453781	2.502916	579	270	9.310345	1.307967	16.572519	9.390493	7.376623	5.204696	3.445198	2.14308	0.571466	0.293453	0.156949	0.077682	0.04006	0.021011	1,587	135.69478	3.177616	1,080	0.880359	6.5	4.666667	3.173611	1.731111	1.458889	1.096508	0.699724	0.260535	0.202816	0.090705	0.203125	0.099291	0.059879	0.033291	0.027016	0.02193	0.015903	0.007895	0.009658	0.007559	0.477988	7,448	70.970444	119.95617	86.905426	15	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,605.6428	1,606.4785	1,605.7742	1,805.2305	1,859.1232	1.999803	1.99883	1.999651	1.797995	1.751517	12	6	1	1.585245	20.595648	13.930395	12.830897	11.418532	9.120484	6.408832	20.595648	13.930395	12.830897	11.418532	9.120484	6.208847	0.710195	0.435325	0.272998	0.170426	0.106052	0.064009	3.78107	276.74451	22.203125	9.24038	6.738341	7.074666	0.592346	0.365772	0.198708	0.114018	65.25	0	0	1	3	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	460.73032	0	460.73032	44.537449	45.37352	117.36416	32.765686	18.911983	13.263793	4.988153	0	0	183.52556	0	40.23315	28.590353	0.447259	0	46.35144	31.296791	161.60231	96.859406	44.097675	3.271739	7.98017	0	0	746	2-amino-3-methyl-5-(2-propan-2-ylpyridin-4-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is 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." }
O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N	BACE_747	1	null	7.154902	344.3699	0.8607	5	0	3	26	0	1	4	97.360001	60.251999	95.2286	46.075001	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	11	0	0	2	4	0	1	1	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	3.6137	0	0	0	0	33.737999	0	0	1.9647	7.0648	0	-0.4287	9.1293	0	0	0	0	6.2042	16.6791	2.724	0	0	15.9281	0	0	0	0	0	0	0	0	3.6137	0	0	0	0	3.0671	0	0	0.9824	1.7662	0	-0.4287	9.1293	0	0	0	0	6.2042	5.5597	2.724	0	0	15.9281	0	0	0	0	0	0	0	0	142	382	174	409	47	19.473787	1.987261	2.114867	0.226608	1,507	4.636923	24.273067	22	2.440021	0.204251	72.629196	102.58495	123.05405	56	6,658	11,457	19.142012	9	6,954	20,223	115.92308	77	1,012	92	26.415693	6.169346	2.486119	490	225	8.653846	1.168639	14.072519	8.036434	5.951928	4.47743	3.028958	1.786369	0.541251	0.277118	0.141713	0.0734	0.038341	0.01963	1,151.9	109.25691	2.996968	1,080	0.831355	5	4	2.861111	1.46	1.111667	0.755238	0.439272	0.157486	0.091566	0.041016	0.172414	0.095238	0.060875	0.031739	0.023652	0.019365	0.014642	0.006847	0.006104	0.006836	0.430877	5,160	62.591702	102.58495	79.078247	13.5	91	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,164.7084	1,165.502	1,164.8326	1,353.5675	1,404.6315	2.007178	2.005933	2.006984	1.755737	1.699392	11	6	0.833333	1.566236	18.148054	12.625864	11.298205	10.366127	8.439294	5.718478	18.148054	12.625864	11.298205	10.366127	8.439294	5.518494	0.698002	0.435375	0.269005	0.169937	0.106827	0.064169	3.613284	237.87793	19.322235	8.163265	5.997284	6.066636	0.584869	0.366876	0.209181	0.119671	60.25	0	0	1	3	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	381.80469	0	381.80469	25.618038	45.37352	128.12631	54.609478	16.955656	0	4.298225	0	0	106.82347	0	59.116684	9.706819	0.447259	0	25.739992	31.032503	90.833969	133.60384	20.071724	3.271739	7.98017	0	0	747	2-amino-3-methyl-5-(3-pyrazin-2-ylphenyl)-5-pyridin-4-ylimidazol-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." }
Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1	BACE_748	1	null	7.154902	512.99011	4.8172	5	3	9	37	0	0	5	111.11	82.280998	144.6981	69.936996	0	0	1	0	0	1	0	0	0	1	0	0	1	0	1	0	0	0	1	0	1	1	0	1	0	0	0	0	0	1	0	0	0	3	0	0	15	0	0	0	10	0	0	1	0	1	0	0	0	3	0	1	1	0	1	0	0	0	0	0	1	0	0	0	5.7367	0	0	49.946301	0	0	0	19.198999	0	0	9.7144	0	5.4464	0	0	0	17.0672	0	3.7767	13.7707	0	7.5606	0	0	0	0	0	8.1814	0	0	0	1.9122	0	0	3.3298	0	0	0	1.9199	0	0	9.7144	0	5.4464	0	0	0	5.6891	0	3.7767	13.7707	0	7.5606	0	0	0	0	0	8.1814	0	194	493.60495	228	530.11108	58	28.027121	2.036697	2.132915	0.188891	4,671	7.013514	33.78709	26	3.205698	0.221182	169.75276	158.76024	203.68469	79.333336	20,336	33,261.891	49.552959	11	21,592	57,178.109	252.48648	166	3,200	221	29.050846	3.083894	1.488026	1,130	520	14.054054	2.067202	19.881205	11.700126	8.256199	5.782907	3.920197	2.310711	0.53733	0.285369	0.147432	0.077105	0.041265	0.021395	3,619.5334	322.73303	4.432161	6,480	0.856107	6	3.777778	2.222222	1.938889	1.198889	0.894648	0.603316	0.535407	0.365949	0.225187	0.146341	0.06746	0.038314	0.034623	0.02032	0.015696	0.010774	0.010296	0.007786	0.005492	0.351611	24,035	88.494965	158.76024	116.09869	18.916666	124	104	0	0	56	0	15	0	0	23	0	0	0	0	0	0	0	0	3,435.7534	3,455.5164	3,436.0588	4,733.7783	5,041.3608	1.628639	1.621034	1.62846	1.200792	1.129902	19	10	0.9	1.199802	26.114309	18.4072	16.180216	13.897253	11.312981	8.025645	25.614309	18.118525	15.809425	13.538839	11.003988	7.47233	0.692279	0.441915	0.282311	0.180518	0.115831	0.072547	4.753957	362.39566	28.965628	14.378905	12.665955	11.256595	0.570528	0.334929	0.184742	0.105568	82.277779	0	0	1	4	0	0	37	41	29	29	5	5	1	1	53	-24	0.783784	-1.655173	0.172414	564.97235	0	564.97235	19.474979	132.45151	105.68668	31.343485	3.611739	29.995502	13.584602	0	7.026261	221.79761	25.837276	19.632048	28.325302	0	0	69.80706	62.016308	36.547775	248.39328	66.224983	0	8.188327	0	0	748	2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-3-yl]amino]ethanol	{ "generated_text": "The molecule is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-hydroxy-4-chlorophenyl group at position 1 and by a (3-hydroxy-4-methoxyphenyl)methyl group at position 5. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite. It is a member of pyrazolopyridines, an aromatic ether, a member of monochlorobenzenes and a primary alcohol." }
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_749	1	null	7.154902	429.3407	3.8733	4	0	7	30	1	1	3	77.150002	96.084999	94.644096	43.234001	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	0	1	0	0	7	2	0	2	5	0	1	1	0	0	0	0	1	0	1	0	0	1	2	0	5	0	0	0	0	0	3.3599	0	0.1505	0	0	17.7999	-4.4207	0	1.2285	3.4973	0	-0.9906	8.9478	0	0	0	0	5.8674	0	2.4126	0	0	15.837	12.4577	0	76.5271	0	0	0	0	0	3.3599	0	0.1505	0	0	2.5428	-2.2104	0	0.6143	0.6995	0	-0.9906	8.9478	0	0	0	0	5.8674	0	2.4126	0	0	15.837	6.2288	0	15.3054	0	0	0	0	0	158	626	189	504	52	19.997036	1.756098	1.947542	0.223623	2,387	5.487356	27.746798	22	2.817856	0.21195	6,390.2163	121.98857	151.28996	72	9,829	21,776	31.16	12	9,673	47,073	159.13333	103	1,684	132	70.105789	6.089126	4.370962	643	313	10.433333	1.72	15.489604	8.546569	6.294754	4.451112	2.953478	1.841718	0.51632	0.26708	0.133931	0.070653	0.036918	0.018793	1,912.3667	107.20239	3.426718	180	0.801241	8.5	4.888889	3.298611	2.255556	1.625556	1.119138	0.790852	0.465624	0.42564	0.107336	0.265625	0.104019	0.063435	0.043376	0.030671	0.023811	0.020278	0.012934	0.013301	0.005111	0.577451	9,694	71.098709	121.98857	92.797462	20	6	48	0	129	0	0	22	0	112	0	0	0	0	96	0	0	0	0	1,839.2322	1,843.3185	1,834.6321	2,738.6702	2,981.6511	2.292616	2.288668	2.296609	1.633436	1.520131	14	7	1	1.778856	22.051678	14.145609	13.507307	10.858464	8.505373	6.386751	22.051678	14.145609	13.507307	10.858464	8.505373	6.186767	0.735056	0.44205	0.28739	0.172357	0.106317	0.066524	3.816155	275.30612	24.350315	10.101171	7.667804	8.19889	0.594506	0.340292	0.180165	0.106623	96.083336	0	0	1	2	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	445.53094	0	445.53094	32.455311	58.536354	56.947674	19.503931	51.036274	15.810551	36.036945	0	17.775217	157.4287	9.751966	40.543346	63.518978	36.484203	0	25.739992	39.612499	45.19006	102.31517	53.889072	8.951914	7.98017	4.582838	6.970751	749	(5R)-2-amino-5-[3-(2,2-difluoroethoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an organofluorine compound." }
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1	BACE_750	1	null	7.154902	443.36719	4.3595	4	0	7	31	1	1	3	77.150002	97.751999	99.685303	45.069	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	2	0	1	0	0	6	2	0	2	6	0	1	1	0	0	0	0	1	0	1	0	0	1	2	0	5	0	0	0	0	0	6.9761	0	0.1718	0	0	15.93	-4.3543	0	1.3349	5.4433	0	-0.9456	9.0715	0	0	0	0	6.0089	0	2.4748	0	0	16.1336	12.8752	0	77.866402	0	0	0	0	0	3.4881	0	0.1718	0	0	2.655	-2.1771	0	0.6675	0.9072	0	-0.9456	9.0715	0	0	0	0	6.0089	0	2.4748	0	0	16.1336	6.4376	0	15.5733	0	0	0	0	0	164	634	197	515	55	20.402502	1.730233	1.931207	0.22139	2,562	5.509677	28.399448	23	2.827869	0.20525	15,269.291	128.89737	157.54138	74	10,511	22,887	31.51717	13	10,316	48,504	165.29033	107	1,807	133	71.821663	6.200426	4.376795	664	324	10.451612	1.685744	16.412254	8.963236	6.750653	4.762614	3.178564	2.037	0.529428	0.271613	0.137768	0.072161	0.03784	0.0194	2,058.3999	111.78036	3.423919	180	0.81484	9	5.333334	3.486111	2.606667	1.792222	1.297143	0.837727	0.535415	0.42564	0.140394	0.272727	0.108844	0.063384	0.047394	0.0309	0.024945	0.019482	0.01409	0.012519	0.006382	0.594285	10,390	74.428146	128.89737	95.261559	20.5	6	48	0	129	0	0	22	0	112	0	0	0	0	96	0	0	0	0	1,980.7976	1,985.0287	1,976.0404	2,913.606	3,165.4597	2.340657	2.336783	2.34457	1.686555	1.5728	14	7	1	1.820325	22.921921	14.556293	14.036998	11.328087	8.805765	6.888618	22.921921	14.556293	14.036998	11.328087	8.805765	6.688633	0.739417	0.4411	0.286469	0.171638	0.104831	0.066886	3.837521	290.98215	25.331141	10.318616	7.619358	8.431687	0.598062	0.345274	0.181583	0.110516	97.75	0	0	1	2	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	471.72806	0	471.72806	42.475998	49.956356	56.947674	19.503931	53.682526	15.810551	36.036945	0	17.775217	179.53888	9.751966	40.543346	63.518978	36.484203	0	25.739992	43.699444	78.062386	91.553009	53.889072	8.951914	7.98017	4.582838	6.970751	750	(5R)-2-amino-5-[3-(2,2-difluoroethoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of naphthalenes, an organofluorine compound, an aromatic ether, a tertiary amino compound and a member of pyrazoles." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1	BACE_752	1	null	7.154902	526.63629	0.9941	5	4	13	37	0	7	3	115.71	95.166	133.3532	57.026001	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	0	9	0	0	3	7	0	2	3	0	0	0	1	1	0	0	0	0	1	0	2	2	1	0	2	0	0	0	0	0	14.1049	0	24.742701	0	0	8.2913	9.5986	0	3.0548	2.8719	0	0	0	5.1295	6.2004	0	0	0	0	3.9248	0	34.927502	37.180801	9.9922	0	35.542	0	0	0	0	0	4.7016	0	2.7492	0	0	2.7638	1.3712	0	1.5274	0.9573	0	0	0	5.1295	6.2004	0	0	0	0	3.9248	0	17.463699	18.590401	9.9922	0	17.771	0	0	0	0	0	186	515	216	438	56	24.679167	1.776	1.948392	0.201296	4,599	6.905406	33.581085	22	3.124712	0.215195	50,659.531	156.66089	203.2357	83.5	18,881	31,008	43.66983	13	18,883	50,230	248.59459	164	3,130	210	72.433159	6.275695	2.400245	1,035	502	13.567568	1.795471	22.037128	13.509286	10.410052	7.528131	4.825339	3.5613	0.595598	0.346392	0.192779	0.109103	0.06108	0.037886	4,114.2002	188.12494	5.076254	150	1.039176	8.5	4.444445	3.631944	2.118333	1.5425	1.029478	0.885488	0.597143	0.46284	0.379453	0.217949	0.082305	0.064856	0.036523	0.028045	0.01775	0.014758	0.010121	0.008571	0.008249	0.480878	22,840	85.936874	156.66089	112.17434	22.25	14	79	0	46	0	0	76	0	98	0	0	0	0	4	0	0	0	0	4,123.5952	4,128.9624	4,121.8726	5,430.9121	5,777.6948	1.840423	1.838105	1.840925	1.411465	1.329716	18	9	1	1.654843	27.112156	17.637468	15.821999	12.853474	9.690752	6.973498	27.112156	17.637468	15.821999	12.853474	9.690752	6.284666	0.732761	0.452243	0.293	0.186282	0.122668	0.074817	4.502788	345.46732	31.410538	15.038321	13.191029	12.766534	0.57677	0.337574	0.179972	0.094931	95.166664	0	0	2	1	0	0	37	39	16	16	3	3	1	1	29	-13	0.432432	-1.625	0.1875	715.46497	1.780932	713.68402	89.133904	59.016987	112.91755	0	2.646255	11.360349	0	0	35.550434	404.83948	45.06216	42.655674	36.25539	0	0	25.06081	47.624382	300.86905	130.5123	30.424416	0	32.336994	0	24.663788	752	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide." }
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C1CCCC1)N	BACE_753	1	null	7.154902	401.46429	1.6867	5	0	4	30	0	1	5	102.29	65.584999	114.2401	51.327	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	1	0	4	0	0	9	1	0	2	4	0	1	1	0	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	3.7558	0	12.2387	0	0	29.603901	1.9525	0	2.251	7.9385	0	-0.3204	9.4726	0	0	0	0	6.5635	17.6404	2.8946	3.7196	0	16.711	0	0	0	0	0	0	0	0	3.7558	0	3.0597	0	0	3.2893	1.9525	0	1.1255	1.9846	0	-0.3204	9.4726	0	0	0	0	6.5635	5.8801	2.8946	3.7196	0	16.711	0	0	0	0	0	0	0	0	168	414	207	453	52	23.057306	2.033898	2.156695	0.208255	2,283	5.248276	27.615835	27	2.697535	0.201323	86.411804	125.83512	150.08769	64.5	10,241	16,187	27.16	11	11,001	26,918	152.2	99	1,596	120	28.150717	6.486538	2.498676	660	297	9.9	1.44	16.770809	10.134397	7.899842	6.132401	3.638758	2.896127	0.559027	0.29807	0.157997	0.084005	0.04135	0.024337	1,754.2	190.70842	3.392392	4,500	0.894211	6	4.666667	2.729167	1.756111	1.309722	0.989614	0.587727	0.363119	0.230332	0.067234	0.176471	0.093333	0.052484	0.032521	0.024712	0.021056	0.012777	0.008857	0.008531	0.004802	0.43074	8,811	74.37632	125.83512	91.451118	15.25	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,806.5281	1,807.9573	1,806.748	2,142.6509	2,235.2737	1.720014	1.718731	1.719817	1.467754	1.411581	13	7	0.857143	1.365255	20.716969	14.592191	13.277864	12.300638	9.111999	7.61301	20.716969	14.592191	13.277864	12.300638	9.111999	6.535362	0.690566	0.429182	0.265557	0.168502	0.103545	0.06284	4.004079	295.36087	21.82526	9.0944	7.828403	6.616255	0.590537	0.369032	0.206444	0.116563	65.583336	0	0	3	2	0	0	30	34	27	27	5	5	1	1	49	-22	0.9	-1.62963	0.185185	464.01541	0	464.01541	44.020493	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	183.91614	0	32.578724	28.590353	11.977283	0	34.638718	22.081303	170.21786	108.5816	44.097675	3.271739	7.98017	0	0	753	2-amino-5-(1-cyclopentylpyrazol-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 pyrazines and a substituted aniline. It derives from an amiloride." }
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1	BACE_754	1	null	7.154902	349.40961	1.4027	4	0	3	25	0	1	4	112.71	57.084999	95.854897	45.762001	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	10	0	0	2	4	0	1	1	0	0	0	0	1	2	1	0	0	1	0	0	0	0	1	0	0	0	3.6073	0	0	0	0	31.1579	0	0	1.9774	7.3973	0	-0.385	9.0639	0	0	0	0	6.1422	10.665	2.7162	0	0	15.7279	0	0	0	0	2.3637	0	0	0	3.6073	0	0	0	0	3.1158	0	0	0.9887	1.8493	0	-0.385	9.0639	0	0	0	0	6.1422	5.3325	2.7162	0	0	15.7279	0	0	0	0	2.3637	0	0	0	138	348.44446	170	372	44	18.780642	1.986755	2.119596	0.230752	1,353	4.51	23.443857	22	2.41883	0.206868	70.576202	97.067062	116.62546	53.5	6,010	9,831.333	17.247999	9	6,282	16,453.666	108.24	73	881	85	23.542929	6.095622	2.398333	446	204	8.16	1.2064	13.456203	7.648041	5.764565	4.353253	2.769282	1.813995	0.538248	0.273144	0.140599	0.072554	0.037423	0.019298	1,039.8667	102.36036	2.979576	900	0.819433	5	4	2.701389	1.406111	1.0875	0.689161	0.348958	0.16632	0.089699	0.029383	0.178571	0.097561	0.061395	0.031247	0.024716	0.020269	0.013421	0.00792	0.0069	0.007346	0.442001	4,528	59.925903	97.067062	80.624123	12.694445	56	25	33	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	1,043.9762	1,054.2117	1,044.0703	1,207.131	1,243.1204	2.004651	1.987391	2.004489	1.76345	1.719611	10	5	1	1.56185	17.7945	12.625864	11.442543	10.619482	7.993763	6.738382	17.440947	12.125864	10.944652	10.116127	7.685167	5.344263	0.697638	0.433067	0.266943	0.168602	0.103854	0.063622	3.538849	226.16287	18.844414	7.856075	6.263414	5.921725	0.588264	0.371551	0.211516	0.119751	57.083332	0	0	2	2	0	0	25	28	22	22	4	4	1	1	40	-18	0.88	-1.636364	0.181818	361.86942	0	361.86942	25.618038	36.793522	118.68455	36.601162	18.911983	13.263793	0	0	0	111.99637	0	30.791382	28.590353	16.382317	0	25.739992	36.519951	71.636429	96.859406	44.097675	3.271739	7.98017	0	0	754	2-amino-3-methyl-5-(3-pyrimidin-5-ylphenyl)-5-thiophen-3-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methyl(sulfanyl)methyl group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an amino sulfide. It derives from an antipyrine. It is a conjugate base of a metamizole(1+)." }
Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1	BACE_755	1	null	7.154902	530.51849	4.8762	1	1	3	35	0	4	6	36.919998	67.000999	143.731	66.879997	0	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	8	0	0	13	3	0	1	5	0	1	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	25.662399	0	0	53.580898	6.3684	0	2.3623	15.2244	0	1.7649	0	5.3513	0	0	0	0	0	4.8506	0	0	20.2265	0	0	0	0	0	0	0	5	0	0	3.2078	0	0	4.1216	2.1228	0	2.3623	3.0449	0	1.7649	0	5.3513	0	0	0	0	0	4.8506	0	0	20.2265	0	0	0	0	0	0	0	5	196	358.06723	240	399.03705	64	27.621655	2.110553	2.201613	0.190272	3,495	5.87395	31.420319	31	2.871124	0.193142	38.418747	157.37978	184.69098	71.75	15,799	21,204.408	33.17551	12	17,289	30,870.592	199.71428	138	2,160	149	22.812572	7.474113	1.296404	902	401	11.457143	1.555918	20.205235	13.165391	10.682346	8.889648	6.885494	4.6081	0.577292	0.329135	0.184178	0.105829	0.060399	0.03491	2,608.7429	302.57214	3.924202	37,800	0.987404	6	4.888889	2.652778	2.138333	1.656389	1.014694	0.614619	0.400109	0.287816	0.155498	0.15	0.084291	0.04145	0.032897	0.025881	0.016634	0.010597	0.007549	0.006396	0.004443	0.375696	14,954	89.547356	157.37978	112.91419	15.625	4	6	0	0	0	15	0	0	0	0	8	0	0	0	0	0	0	0	3,031.0071	3,055.9619	3,030.5625	3,463.6299	3,571.5264	1.392357	1.384205	1.392452	1.21041	1.171222	15	8	0.875	1.221497	24.829851	17.731983	16.281546	14.497907	12.547842	9.017501	23.829851	17.154634	15.465049	13.973529	12.078426	8.229362	0.680853	0.428866	0.266639	0.166352	0.105951	0.064798	4.410647	370.47253	26.025301	11.486188	8.905341	8.5409	0.584014	0.359155	0.209146	0.118323	67	0	0	1	5	0	0	35	40	32	34	6	4	0.666667	1.5	64	-30	0.914286	-1.875	0.125	585.03961	1.780932	583.25867	40.76767	103.99157	50.582294	0	10.58502	0.383005	0	0	0	378.73004	1.780932	17.938335	0.704958	0	0	125.01057	48.014748	160.56853	198.37755	0	0	7.98017	0	24.663788	755	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
O1c2c(cc(cc2)-c2cc(OCC)ccc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_756	1	null	7.154902	379.45221	3.08	4	0	3	28	0	1	4	77.150002	62.168999	107.0853	48.419998	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	4	0	2	0	0	7	0	0	2	5	0	2	1	0	0	0	0	1	0	1	0	0	1	2	0	0	0	0	0	0	0	17.1541	0	4.455	0	0	25.434799	0	0	2.595	10.7095	0	0.9977	9.54	0	0	0	0	6.7736	0	3.0223	0	0	16.800699	17.2789	0	0	0	0	0	0	0	4.2885	0	2.2275	0	0	3.6335	0	0	1.2975	2.1419	0	0.4989	9.54	0	0	0	0	6.7736	0	3.0223	0	0	16.800699	8.6395	0	0	0	0	0	0	0	158	386	193	418	52	19.879253	1.846154	2.033937	0.224285	1,894	5.010582	25.919186	26	2.682928	0.207668	1,370.2386	114.2741	136.81168	60.5	8,179	12,946	22.969387	12	8,374	20,600	135.28572	94	1,156	122	29.291958	6.185948	2.302127	580	270	9.642858	1.479592	16.652187	9.459103	7.90476	5.278812	3.989365	2.542753	0.594721	0.305132	0.164683	0.079982	0.043839	0.022703	1,361.8334	120.39604	3.122541	1,050	0.915397	8.5	4.444445	3.548611	2.485	1.636111	0.758458	0.583369	0.349726	0.295008	0.172637	0.274194	0.092593	0.068243	0.048725	0.03339	0.019448	0.019446	0.01249	0.013409	0.01079	0.581937	7,109	68.691978	114.2741	83.067703	14.75	6	51	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	0	1,485.7678	1,486.6885	1,486.0369	1,920.3478	2,016.4543	1.970014	1.968904	1.969691	1.565489	1.49852	12	6	1	1.544798	20.104084	13.254786	13.128569	10.876934	9.315216	6.994268	20.104084	13.254786	13.128569	10.876934	9.315216	6.794283	0.718003	0.427574	0.273512	0.164802	0.102365	0.063498	3.684783	266.17548	21.240376	7.921875	6.25	6.009414	0.601998	0.357135	0.202038	0.120216	62.166668	0	0	1	3	0	0	28	31	20	22	4	2	0.5	2	42	-20	0.714286	-2	0.1	469.10757	0	469.10757	67.821846	49.363106	45.990231	19.503931	16.265728	10.130377	0	0	0	260.03238	19.503931	30.791382	9.706819	0.447259	0	25.739992	69.149818	172.81754	109.34218	20.071724	3.556777	7.98017	0	0	756	2'-amino-6-(3-ethoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N,N-dimethylaminocarbonyl, p-tert-butylphenyl, and amino groups, respectively. It is a tertiary amino compound and a member of pyrazoles." }
s1ccnc1-c1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(Oc4ncc(cc24)CC(C)(C)C)CCC3)c1F	BACE_757	1	null	7.148742	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	1	1	0	0	0	1	0	0	1	1	1	0	1	0	1	0	0	0	4	0	8	0	0	7	3	0	1	7	0	2	0	1	1	0	0	0	2	0	0	1	1	2	0	1	0	1	0	0	0	19.4783	0	22.114201	0	0	25.1297	4.4438	0	1.2873	14.4733	0	3.509	0	5.4545	5.9145	0	0	0	13.1625	0	0	18.277399	17.2904	17.959801	0	19.880301	0	2.3015	0	0	0	4.8696	0	2.7643	0	0	3.59	1.4813	0	1.2873	2.0676	0	1.7545	0	5.4545	5.9145	0	0	0	6.5813	0	0	18.277399	17.2904	8.9799	0	19.880301	0	2.3015	0	0	0	226	543.44446	265	516.66669	65	30.106562	1.894737	2.047916	0.182251	6,368	7.396051	37.078346	32	3.021725	0.202324	11,981.279	191.43788	239.23981	91.5	27,417	41,426.668	47.857143	15	28,875	65,193.332	303.2381	211	3,874	192	54.673271	7.592115	2.274928	1,228	569	13.547619	1.781179	24.860306	14.705174	12.89046	7.638579	6.014351	4.025275	0.591912	0.319678	0.192395	0.093153	0.055178	0.030727	5,485.1523	433.42075	6.001344	4,200	0.959033	11	4.666667	3.590278	2.804444	1.496667	1.419592	0.881059	0.76392	0.600316	0.48965	0.23913	0.071795	0.055235	0.040644	0.021381	0.021509	0.012957	0.011575	0.008828	0.007308	0.483054	33,530	102.70836	191.43788	130.63387	22.694445	45	106	31	27	0	0	42	40	32	0	0	4	0	0	0	0	0	0	5,499.7319	5,547.6943	5,499.0024	6,718.4668	7,006.1646	1.422699	1.41188	1.422808	1.174128	1.127857	17	9	0.888889	1.235545	30.260756	20.509518	19.911438	15.029676	12.517164	10.071741	29.907202	20.055393	19.328135	14.363783	11.649393	8.925689	0.712076	0.435987	0.28848	0.175168	0.110947	0.070839	4.952192	434.8605	33.79443	15.826229	15.062436	12.734247	0.589002	0.327314	0.179626	0.100488	94.166664	0	1	1	3	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	48.077168	36.865875	289.99054	160.76544	44.084885	7.407086	16.168497	0	24.663788	757	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 ammonium ion derivative and an organic cation. It is a conjugate acid of an ethyl sulfide." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)C	BACE_758	1	null	7.136677	509.64029	2.175	3	4	9	36	1	3	4	116.63	86.251999	133.70419	62.587002	1	0	1	1	0	1	1	1	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	1	0	0	2	0	6	1	0	8	2	1	1	4	2	0	0	1	1	0	0	0	0	1	1	1	3	0	0	0	0	0	1	0	0	8.4964	0	13.6572	8	0	30.115999	2.3005	4.4712	1.1358	9.2324	4.5962	0	0	4.592	5.8763	0	0	0	0	3.1157	3.8251	17.1042	51.487099	0	0	0	0	0	-2.7468	0	0	4.2482	0	2.2762	8	0	3.7645	1.1502	4.4712	1.1358	2.3081	2.2981	0	0	4.592	5.8763	0	0	0	0	3.1157	3.8251	17.1042	17.162399	0	0	0	0	0	-2.7468	0	0	190	461.02368	226	398.92307	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	26,408.924	36.290123	13	17,349	42,275.922	221.61111	155	2,398	182	50.39576	6.539496	5.28953	875	411	11.416667	1.671296	20.944336	12.740258	9.921883	7.407231	5.010618	3.535891	0.581787	0.326673	0.177176	0.098763	0.052743	0.028287	3,300.6157	229.47272	4.64317	1,140	0.98002	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	37	90	20	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	3,174.8557	3,266.4097	3,175.3003	4,093.6877	4,224.5708	1.853442	1.803605	1.853184	1.446218	1.399406	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	85.805557	0	0	1	2	1	0	36	39	19	24	4	-1	-0.25	-4	49	-25	0.527778	-2.631579	-0.052632	620.38208	16.118694	604.26337	61.682735	76.928642	113.07536	10.921895	9.30547	4.684363	4.298225	14.337763	0	325.14761	18.118513	17.938335	6.779002	33.175568	14.337763	53.205711	30.781153	207.73032	152.85153	44.690445	0.230159	15.87979	0	24.663788	758	None	{ "generated_text": "The molecule is a cationic cyanine dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C	BACE_759	1	null	7.136677	565.71692	4.429	3	4	11	41	0	2	4	90.860001	96.167999	157.817	71.860001	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	1	0	0	1	1	0	0	1	0	0	0	0	0	4	0	6	0	0	11	3	0	1	6	0	2	0	1	2	0	0	0	1	0	0	1	1	0	0	2	0	0	0	0	0	19.697201	0	18.9804	0	0	41.9855	4.8037	0	1.3873	12.5532	0	3.8602	0	5.8133	12.5424	0	0	0	6.7305	0	0	18.4144	16.785999	0	0	35.334499	0	0	0	0	0	4.9243	0	3.1634	0	0	3.8169	1.6012	0	1.3873	2.0922	0	1.9301	0	5.8133	6.2712	0	0	0	6.7305	0	0	18.4144	16.785999	0	0	17.6672	0	0	0	0	0	214	523	246	494	64	28.314802	1.835821	1.994922	0.187929	5,978	7.290244	36.428787	28	3.117345	0.204052	71,925.414	183.77731	231.80196	89	25,188	40,606	52.3022	14	25,964	66,468	291.60974	193	4,043	224	52.699646	5.851669	2.350572	1,145	544	13.268292	1.982154	24.461498	14.465446	12.416545	8.179397	5.878279	3.659798	0.596622	0.32876	0.197088	0.107624	0.061232	0.03588	5,075.3335	311.30896	5.28716	1,296	0.98628	12	4.666667	3.0625	2.235555	1.972222	1.277551	1.029514	0.751575	0.45125	0.553311	0.272727	0.074074	0.047852	0.035485	0.029882	0.018515	0.015599	0.011563	0.007051	0.008783	0.512747	30,986	98.721245	183.77731	121.172	22.5	38	56	0	84	0	0	5	0	30	0	0	0	0	4	0	0	0	0	5,213.0952	5,219.0195	5,211.0151	6,380.0015	6,715.52	1.622322	1.620623	1.622721	1.338549	1.275843	17	9	0.888889	1.424959	29.622746	19.431309	18.89673	13.84603	11.428776	7.597835	29.622746	19.431309	18.89673	13.84603	11.428776	7.597835	0.722506	0.441621	0.299948	0.182185	0.11905	0.074489	4.819684	409.70755	33.768955	15.248541	14.024676	12.559202	0.590496	0.319555	0.165589	0.094214	96.166664	0	0	0	4	0	0	41	44	24	24	4	4	1	1	44	-20	0.585366	-1.666667	0.166667	751.56104	23.105251	728.45575	75.94754	72.193687	105.82527	32.246216	7.938765	11.360349	0	0	42.576694	403.4725	18.41943	31.49634	44.992203	0	0	65.23716	53.707146	305.25616	151.25604	40.364227	7.98017	8.188327	0	24.663788	759	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of rolapitant. It is a conjugate acid of a rolapitant." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCOC)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_760	1	null	7.136677	596.64478	2.4164	6	3	13	43	0	2	4	122.53	109.336	154.49319	71.862999	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	1	1	1	1	1	1	0	1	0	0	0	0	0	3	0	5	0	0	11	2	0	2	6	2	0	0	1	1	0	0	0	1	1	1	1	2	2	0	2	0	0	0	0	0	11.5868	0	11.2079	0	0	35.337399	1.6533	0	1.7111	8.673	3.0653	0	0	4.8214	5.6012	0	0	0	6.1137	3.4734	2.7866	17.448099	34.840698	16.1856	0	34.905102	0	0	0	0	0	3.8623	0	2.2416	0	0	3.2125	0.8266	0	0.8555	1.4455	1.5327	0	0	4.8214	5.6012	0	0	0	6.1137	3.4734	2.7866	17.448099	17.420401	8.0928	0	17.452499	0	0	0	0	0	218	667	253	601	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	96.5	29,253	51,323	57.928612	14	30,021	91,686	325.06976	217	4,647	263	69.929764	6.660766	2.426478	1,365	650	15.116279	2.036777	24.296215	13.787518	10.193429	7.052573	4.660978	2.845535	0.565028	0.299729	0.1618	0.087069	0.046148	0.024961	6,208.1841	363.66766	5.765099	1,044	0.899186	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	132.50453	25.25	54	170	0	94	0	0	98	0	110	0	0	0	0	4	0	0	0	0	5,768.8096	5,777.5884	5,767.1406	7,800.8242	8,351.6006	1.688278	1.685855	1.688561	1.270889	1.19139	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	109.33334	0	0	1	3	0	0	43	46	21	22	4	3	0.75	1.333333	41	-19	0.488372	-1.809524	0.142857	736.185	1.780932	734.40405	77.951538	93.858475	134.06654	32.300713	9.047772	16.425537	0	0	35.550434	336.98398	38.175629	35.318058	52.476162	0	0	17.159994	70.608299	155.13956	275.09048	41.654949	0	15.87979	0	34.682064	760	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(CCCC1)c1cc(ccc1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_761	1	null	7.130768	574.65918	2.389	4	3	11	40	0	3	4	120.93	104.419	146.55969	68.413002	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	1	0	0	1	0	7	0	0	11	2	0	1	7	0	0	0	1	1	0	0	0	0	1	0	1	3	1	0	2	0	0	1	0	0	3.7294	0	16.011	0	0	36.285999	1.7387	0	0.924	10.776	0	0	0	4.8222	5.6183	0	0	0	0	3.1677	0	17.337601	50.5588	7.9387	0	34.675499	0	0	-2.6984	0	0	3.7294	0	2.2873	0	0	3.2987	0.8694	0	0.924	1.5394	0	0	0	4.8222	5.6183	0	0	0	0	3.1677	0	17.337601	16.8529	7.9387	0	17.337799	0	0	-2.6984	0	0	206	591.02368	237	466.92307	62	28.027121	1.867704	2.015119	0.188891	5,854	7.505128	36.014065	26	3.197085	0.216374	8,211.4248	173.99574	226.35121	88.166664	24,833	41,896.617	50.134998	13	25,803	72,940.461	292.70001	194	3,948	232	73.001434	6.292436	5.210051	1,175	554	13.85	2.065	22.523108	13.722966	10.591489	7.51116	5.380423	2.921717	0.563078	0.319139	0.176525	0.101502	0.057854	0.032464	5,150	323.50717	5.749157	1,296	0.957416	10	4.444445	3.375	2.111111	1.4375	1.119184	0.565972	0.637188	0.429375	0.388634	0.232558	0.074074	0.054435	0.035782	0.025219	0.018969	0.009433	0.011378	0.007403	0.006587	0.469252	31,411	94.350006	173.99574	129.47781	23.027779	18	95	17	50	0	0	92	32	108	0	0	24	0	4	0	0	0	0	4,777.4092	4,887.3276	4,775.4658	6,340.9126	6,636.1582	1.632677	1.598717	1.6331	1.24804	1.193947	18	9	1	1.344168	28.950096	19.961313	19.039644	14.953675	12.532536	7.776654	28.700096	19.1402	17.734957	13.851213	11.508408	7.147065	0.717502	0.445121	0.295583	0.187179	0.123746	0.079412	4.858166	386.62219	33.278881	15.912733	14.151626	13.23895	0.582738	0.33232	0.175045	0.091448	103.97222	0	0	0	4	0	0	40	43	24	24	4	4	1	1	44	-20	0.6	-1.666667	0.166667	671.56555	1.780932	669.78461	57.366234	111.24863	102.3132	9.751966	7.650058	21.1099	0	0	35.550434	326.5751	28.171394	17.938335	42.329433	33.175568	0	25.739992	75.769287	158.56004	214.09293	35.244987	0	15.87979	0	24.663788	761	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
FC(F)(F)c1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_762	1	null	7.130768	403.39761	3.6899	3	0	2	29	0	1	4	67.919998	80.418999	101.8478	45.674999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	3	0	1	0	0	7	0	0	2	5	0	3	1	0	0	0	0	1	0	1	0	0	1	1	0	3	0	0	0	0	0	12.3673	0	2.0001	0	0	20.281	0	0	2.1852	6.7482	0	-3.4508	9.3375	0	0	0	0	6.516	0	2.8287	0	0	16.4967	8.7425	0	45.436401	0	0	0	0	0	4.1224	0	2.0001	0	0	2.8973	0	0	1.0926	1.3496	0	-1.1503	9.3375	0	0	0	0	6.516	0	2.8287	0	0	16.4967	8.7425	0	15.1455	0	0	0	0	0	168	508	205	480	55	19.879253	1.766498	1.984747	0.224285	2,062	5.078818	26.600773	29	2.490014	0.202675	4,650.6055	121.14011	143.22574	66	8,862	16,693	23.110582	14	9,037	31,391	142.20689	100	1,224	93	54.796692	6.103478	5.693006	561	263	9.068966	1.317479	16.170727	9.076143	8.02248	5.323669	3.932339	2.539497	0.557611	0.283629	0.154278	0.077155	0.042283	0.021892	1,487.9714	127.22745	3.264235	1,050	0.850888	10.5	5.333334	3.923611	2.662778	1.955556	0.840907	0.621563	0.551036	0.37	0.344767	0.328125	0.102564	0.071338	0.050241	0.038344	0.02051	0.019424	0.018368	0.013214	0.017238	0.662129	7,802	72.296249	121.14011	85.449371	17	6	24	0	90	0	0	5	0	57	0	0	0	0	6	0	0	0	0	1,626	1,628.4215	1,623.2889	2,065.5547	2,193.6538	1.978717	1.976447	1.980967	1.60864	1.530229	11	6	0.833333	1.559578	21.189871	13.428106	14.536817	11.296153	9.326368	7.150279	21.189871	13.428106	14.536817	11.296153	9.326368	6.950295	0.730685	0.419628	0.279554	0.163712	0.100284	0.062615	3.675237	282.37439	22.033064	7.454012	6.173187	5.663267	0.625205	0.358059	0.187874	0.113523	80.416664	0	0	1	3	0	0	29	32	20	22	4	2	0.5	2	42	-20	0.689655	-2	0.1	440.49826	0	440.49826	50.678848	49.363106	45.990231	9.751966	72.9674	5.065188	0	0	0	206.68152	9.751966	30.791382	9.706819	54.502674	0	34.319988	50.264095	139.94521	78.171089	20.071724	3.556777	7.98017	0	1.436357	762	2'-amino-2,2,3'-trimethyl-6-[3-(trifluoromethyl)phenyl]spiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of azabicycloalkanes that is 9-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a trifluoromethyl group and at position 9 by a tetrahydropyrimidin-4-yl group. It is a potent inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is an azabicycloalkane, a member of pyrimidines, an organofluorine compound and an olefinic compound." }
S(=O)(=O)(N(C)c1cc(ccc1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C	BACE_763	1	null	7.124939	548.62189	1.928	4	3	12	38	1	3	3	120.93	102.419	139.0195	65.516998	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	1	0	0	3	0	3	0	0	11	2	0	1	7	0	0	0	1	1	0	0	0	0	1	0	1	3	1	0	2	0	0	1	0	0	10.6156	0	6.8964	0	0	35.644299	1.6853	0	0.8607	10.4286	0	0	0	4.7898	5.5306	0	0	0	0	2.8376	0	17.196899	48.506001	7.9038	0	34.4259	0	0	-2.8065	0	0	3.5385	0	2.2988	0	0	3.2404	0.8426	0	0.8607	1.4898	0	0	0	4.7898	5.5306	0	0	0	0	2.8376	0	17.196899	16.168699	7.9038	0	17.212999	0	0	-2.8065	0	0	192	577.02368	218	449.76923	57	25.254532	1.774319	1.943699	0.19899	5,129	7.295875	34.566532	23	3.099884	0.221251	106,482.8	160.07147	211.93738	84.166664	21,190	37,129.691	46.736843	13	21,398	65,268.461	269.94736	177	3,532	214	69.504585	6.12058	5.212173	1,045	506	13.315789	1.947368	21.694679	12.561059	9.727058	6.492014	4.118404	2.304894	0.570913	0.314026	0.173697	0.098364	0.052132	0.029934	4,611.8335	205.47003	5.5222	216	0.942079	10.5	4.222222	3.0625	2.017778	1.451389	1.099592	0.5625	0.633409	0.445	0.396898	0.2625	0.075397	0.053728	0.037366	0.027385	0.019993	0.010045	0.011951	0.008091	0.00735	0.506455	26,757	87.452332	160.07147	123.1879	22.527779	18	95	17	50	0	0	92	32	108	0	0	24	0	4	0	0	0	0	4,158.7515	4,264.9976	4,156.8389	5,544.5742	5,794.5488	1.930497	1.890135	1.931078	1.476656	1.413481	17	9	0.888889	1.586404	28.121668	18.850084	18.459486	13.56616	10.338656	6.472893	27.871668	17.955748	17.048801	12.765296	9.909415	6.17267	0.733465	0.448894	0.304443	0.193414	0.125436	0.080165	4.634771	350.41934	32.891346	15.565454	14.223667	13.472861	0.587437	0.3263	0.161129	0.084235	101.97222	0	0	0	3	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	652.46466	1.780932	650.68372	60.180237	111.24863	102.3132	9.751966	7.650058	21.1099	0	0	35.550434	304.66025	28.171394	17.938335	42.329433	33.175568	0	25.739992	66.87056	142.50153	219.9493	35.244987	0	15.87979	0	24.663788	763	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." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_765	1	null	7.124939	608.7384	4.3346	4	3	15	44	0	4	4	95.480003	106.501	164.92821	75.670998	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	3	0	7	0	0	12	5	0	2	6	0	0	0	1	1	0	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	13.7953	0	18.6901	0	0	43.369499	7.4442	0	3.5655	10.8597	0	0	0	5.0415	6.4074	0	0	0	0	4.2872	0	18.2379	39.040298	8.1267	0	36.061298	0	0	0	0	0	4.5984	0	2.67	0	0	3.6141	1.4888	0	1.7828	1.8099	0	0	0	5.0415	6.4074	0	0	0	0	4.2872	0	18.2379	19.520201	8.1267	0	18.030701	0	0	0	0	0	222	593	255	536	66	30.62981	1.859155	2.005979	0.180687	7,278	7.693446	38.59248	26	3.180913	0.199029	39,356.199	200.04561	254.3197	96.5	30,591	49,662	57.409092	14	31,572	82,380	330.81818	218	4,964	268	66.360985	6.989993	2.396035	1,292	614	13.954545	1.96281	25.717154	15.366462	11.955169	8.406589	5.700456	3.502666	0.584481	0.326946	0.1868	0.105082	0.05938	0.035027	6,617.2334	379.1037	5.524477	1,080	0.980838	9.5	4.444445	3.472222	2.241667	1.601111	1.265306	0.863768	0.840545	0.590949	0.503624	0.202128	0.069444	0.052609	0.034487	0.025017	0.017574	0.010664	0.01064	0.00748	0.006541	0.430044	39,089	104.76929	200.04561	132.85478	24.75	14	65	0	46	0	0	51	0	78	0	0	0	0	4	0	0	0	0	6,369.5596	6,377.3579	6,367.6104	8,073.1919	8,544.5059	1.620371	1.618441	1.620675	1.285209	1.216442	18	9	1	1.427732	31.639254	21.138269	18.96077	15.086267	12.159186	7.733202	31.639254	21.138269	18.96077	15.086267	12.159186	7.430452	0.719074	0.44975	0.296262	0.188578	0.126658	0.078215	5.10285	441.87958	36.713715	18.432276	16.521894	15.379938	0.576921	0.331651	0.175638	0.090809	106.5	0	0	1	3	0	0	44	47	23	23	4	4	1	1	42	-19	0.522727	-1.652174	0.173913	797.64771	1.780932	795.86676	77.703278	119.59846	94.724991	9.751966	7.938765	16.425537	0	0	35.550434	435.95425	28.171394	42.655674	36.25539	0	0	80.671432	55.432873	237.48563	233.14801	35.014828	0	24.148668	0	24.663788	765	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C	BACE_766	1	null	7.119186	605.67322	1.7098	6	4	13	42	1	3	3	153.52	114.753	152.9572	70.758003	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	1	0	1	0	1	1	1	0	1	0	0	1	0	0	4	0	3	0	0	10	2	0	2	8	0	0	0	1	1	0	0	1	0	1	0	2	3	1	0	2	0	0	1	0	0	14.3567	0	6.8232	0	0	32.300701	1.5854	0	2.3432	11.9418	0	0	0	4.7947	5.5909	0	0	5.0544	0	2.836	0	30.544001	50.001701	7.9444	0	34.874802	0	0	-2.9292	0	0	3.5892	0	2.2744	0	0	3.2301	0.7927	0	1.1716	1.4927	0	0	0	4.7947	5.5909	0	0	5.0544	0	2.836	0	15.272	16.6672	7.9444	0	17.437401	0	0	-2.9292	0	0	212	651.02368	242	520.76923	65	27.451756	1.743945	1.922475	0.19086	6,487	7.534263	37.198524	25	3.098158	0.205383	1,562,766.4	187.06667	239.9261	93.666664	26,574	47,486.383	53.142857	15	26,666	84,685.078	308.90475	205	4,364	250	78.921227	6.48136	5.401156	1,169	570	13.571428	1.993197	24.011757	13.64535	10.630702	7.131409	4.463097	2.635151	0.571709	0.310122	0.171463	0.09637	0.050147	0.028335	5,835.8335	235.80719	5.594614	216	0.930365	12	4.888889	3.25	2.448889	2.048611	1.506939	0.75	0.781557	0.545	0.463116	0.272727	0.078853	0.05	0.038871	0.031517	0.021528	0.010714	0.012212	0.008258	0.007017	0.52468	34,514	99.112129	187.06667	135.50789	25.277779	39	164	23	74	0	0	141	39	134	0	0	24	0	4	0	0	0	0	5,253.2813	5,372.2197	5,251.2666	6,981.2925	7,314.7803	2.054001	2.014418	2.054503	1.575271	1.505659	17	9	0.888889	1.681083	31.276369	20.692619	20.145597	15.076016	11.219355	7.423551	31.026369	19.798283	18.734915	14.275152	10.79776	7.132031	0.738723	0.449961	0.302176	0.192907	0.121323	0.076688	4.817348	409.18066	36.846375	17.341032	15.023247	15.213194	0.587954	0.330395	0.160305	0.087044	114.30556	0	0	0	3	0	0	42	44	18	18	3	3	1	1	33	-15	0.428571	-1.666667	0.166667	721.85596	1.780932	720.07501	70.20092	102.66863	133.93236	9.751966	21.871319	21.1099	0	0	35.550434	326.77042	28.171394	36.355881	42.329433	33.175568	11.863713	17.159994	76.891251	177.7314	214.20041	35.244987	0	24.068117	0	24.663788	766	None	{ "generated_text": "The molecule is a peptide cation that is the conjugate acid of dapdiamide B, arising from protonation of the amino group. It is a conjugate acid of a dapdiamide B." }
Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_767	1	null	7.115771	590.70477	4.3332	6	3	10	43	0	3	6	106.52	96.501999	158.3098	72.797997	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	1	0	0	1	1	1	0	1	0	0	0	0	0	3	0	8	0	0	9	3	0	1	8	0	2	0	1	1	0	0	0	1	0	0	1	1	3	0	1	0	0	0	0	0	15.6931	0	22.122801	0	0	31.9844	4.4249	0	0.816	16.325701	0	3.4934	0	5.4477	5.7608	0	0	0	7.3739	0	0	18.3025	17.315001	25.101999	0	18.1842	0	0	0	0	0	5.231	0	2.7654	0	0	3.5538	1.475	0	0.816	2.0407	0	1.7467	0	5.4477	5.7608	0	0	0	7.3739	0	0	18.3025	17.315001	8.3673	0	18.1842	0	0	0	0	0	238	587	281	580	68	31.898321	1.954546	2.099757	0.177058	6,703	7.423034	37.727951	36	2.971268	0.197265	4,358.623	199.51892	246.13417	94	29,559	46,111	49.436451	16	31,919	76,492	311.76746	214	4,204	197	56.540581	6.46979	2.272174	1,235	561	13.046512	1.679827	25.067793	15.206697	13.414919	8.163081	6.356018	4.159297	0.582972	0.316806	0.188943	0.092762	0.054325	0.030583	5,674.9663	542.21783	5.676558	24,360	0.950419	11.5	4.888889	3.756944	2.741667	1.468889	1.446485	0.961806	0.741504	0.644066	0.504538	0.239583	0.070853	0.055249	0.04092	0.022256	0.021589	0.012997	0.010299	0.008945	0.006818	0.482693	35,082	106.97046	199.51892	129.35371	23	16	100	0	24	0	0	81	0	44	0	0	0	0	0	0	0	0	0	5,814.4644	5,819.8354	5,813.8398	7,160.5781	7,515.6367	1.281029	1.279859	1.281076	1.043673	0.995509	16	8	1	1.116329	30.19166	20.573032	20.208817	15.352703	13.112849	9.774618	30.19166	20.573032	20.208817	15.352703	12.649461	9.388536	0.702132	0.428605	0.284631	0.174463	0.111942	0.071668	5.097644	458.94672	32.865314	14.791216	14.494932	11.305068	0.597674	0.333892	0.180765	0.100674	96.5	0	1	1	4	0	0	43	48	28	32	6	2	0.333333	3	62	-30	0.651163	-2.142857	0.071429	729.42963	1.780932	727.64868	83.195656	73.139664	88.721703	40.177792	10.296313	15.810551	0	0	25.182302	392.90561	47.675323	17.938335	33.995987	0	0	56.657166	62.605869	257.03998	151.77498	44.566109	16.632275	15.87979	0	24.663788	767	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of KB 224289. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a KB 224289." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(OC)c1)C(C)(C)C	BACE_768	1	null	7.113509	503.6442	4.2616	3	3	10	36	0	2	3	75.169998	86.334999	136.4644	61.310001	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	1	1	1	0	1	0	0	0	0	0	5	0	7	0	0	6	2	0	1	6	0	2	0	1	1	0	0	0	0	0	0	1	1	1	0	2	0	0	0	0	0	23.811701	0	22.872	0	0	22.400801	2.4831	0	1.3813	12.6553	0	3.846	0	5.7727	5.858	0	0	0	0	0	0	18.2097	16.6243	9.1541	0	35.035198	0	0	0	0	0	4.7623	0	3.2674	0	0	3.7335	1.2416	0	1.3813	2.1092	0	1.923	0	5.7727	5.858	0	0	0	0	0	0	18.2097	16.6243	9.1541	0	17.517599	0	0	0	0	0	186	469	214	424	57	23.750454	1.756098	1.934279	0.205194	4,077	6.471428	32.508778	24	2.814733	0.206663	36,735.801	154.4539	194.58434	79	16,798	27,233	36.388889	13	16,816	43,204	226.5	159	2,430	140	50.303864	5.743063	2.345867	852	413	11.472222	1.612654	22.165539	12.86285	11.213	7.31011	5.268388	3.311132	0.615709	0.338496	0.203873	0.110759	0.062719	0.035604	3,624.1667	170.19881	5.529152	216	1.015488	11.5	4.222222	3	2.404445	2.1875	1.061225	0.859375	0.665155	0.334375	0.384144	0.302632	0.076768	0.052632	0.041456	0.034722	0.016327	0.015077	0.013042	0.007431	0.008934	0.560085	18,990	85.437065	154.4539	106.31916	20.5	4	28	0	28	0	0	24	0	56	0	0	0	0	4	0	0	0	0	3,535.1011	3,538.991	3,533.1399	4,354.9268	4,583.4985	1.959195	1.957228	1.959889	1.611238	1.536798	14	7	1	1.70826	26.509861	16.913671	16.58905	11.910881	9.746975	6.865534	26.509861	16.913671	16.58905	11.910881	9.746975	6.865534	0.736385	0.445097	0.301619	0.180468	0.116035	0.073823	4.296092	341.7955	30.424158	13.294972	11.666884	11.235787	0.591027	0.321761	0.168368	0.100938	86.333336	0	0	0	3	0	0	36	38	18	18	3	3	1	1	33	-15	0.5	-1.666667	0.166667	694.41034	1.780932	692.62946	96.649857	55.033691	68.80648	9.751966	7.938765	16.425537	0	0	35.550434	404.25363	28.171394	24.717337	35.550434	0	0	35.366535	53.707146	317.38034	135.38278	23.302103	7.98017	8.188327	0	24.663788	768	None	{ "generated_text": "The molecule is a peptide cation that is the conjugate acid of tert-butylmandelic acid, obtained by the protonation of the amino group. Major species at pH 7.3. It is a conjugate acid of a tert-butylmandelic acid." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)F)Cc1ccccc1)C	BACE_771	1	null	7.102373	553.61688	1.6527	3	3	10	38	1	3	4	116.63	105.002	134.88251	61.805	1	0	1	0	0	1	1	0	1	1	1	1	0	1	1	0	0	0	0	1	1	1	1	0	0	1	0	0	1	0	0	2	0	6	0	0	8	2	0	1	4	2	1	0	1	1	0	0	0	0	1	1	1	3	0	0	3	0	0	1	0	0	8.3211	0	10.8702	0	0	29.0525	1.4992	0	0.9288	8.4893	4.3825	-3.5516	0	3.6503	5.6341	0	0	0	0	3.0269	3.9127	16.881201	51.299999	0	0	48.793499	0	0	-2.8246	0	0	4.1605	0	1.8117	0	0	3.6316	0.7496	0	0.9288	2.1223	2.1913	-3.5516	0	3.6503	5.6341	0	0	0	0	3.0269	3.9127	16.881201	17.1	0	0	16.2645	0	0	-2.8246	0	0	204	599.02368	240	470.92307	66	25.94768	1.795276	1.979479	0.196314	4,669	6.641536	33.932404	29	2.816861	0.200829	68,409.625	169.58502	208.42209	85.166664	19,680	34,854.922	40.277008	15	20,155	62,648.23	245.73685	171	2,840	170	74.564857	6.492472	5.629499	929	439	11.552631	1.704986	21.500879	13.01853	10.319963	7.53202	5.139346	3.635511	0.565813	0.317525	0.16918	0.097818	0.052983	0.028626	3,929.0825	259.32147	4.933149	1,140	0.952575	10.5	5.111111	3.354167	2.945555	1.975833	1.39678	0.692744	0.698917	0.663133	0.443636	0.256098	0.083789	0.050821	0.046024	0.031362	0.022171	0.011944	0.013187	0.01124	0.007922	0.526635	22,267	93.341576	169.58502	122.05067	22.527779	36	92	22	102	0	0	41	17	129	0	0	39	0	6	0	0	0	0	3,751.9419	3,852.2461	3,748.6799	5,060.001	5,316.0693	1.825921	1.780871	1.826903	1.380651	1.319252	14	7	1	1.468152	27.914562	18.713112	19.106524	14.801451	11.229756	9.160298	27.664562	17.891996	17.759562	13.683745	10.457879	8.126414	0.728015	0.43639	0.29114	0.177711	0.107813	0.06661	4.474072	383.08438	31.263391	13.09497	10.595097	10.773504	0.599279	0.332212	0.167345	0.100336	104.55556	0	0	1	2	1	0	38	41	19	24	4	-1	-0.25	-4	49	-25	0.5	-2.631579	-0.052632	632.32141	13.409775	618.91162	62.846691	76.928642	113.07536	22.550739	60.71463	0	0	0	0	296.20532	18.118513	17.938335	6.779002	87.23098	0	42.899986	41.086876	203.66588	126.25228	39.623188	6.461371	15.87979	0	26.385181	771	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem." }
S1(=O)(=O)CC(Cc2cc(-c3occc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_772	1	null	7.102373	501.6333	2.6165	3	3	7	35	0	4	4	118.52	85.334999	132.3044	62.138	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	1	0	1	1	0	0	1	0	0	3	0	4	0	0	9	3	0	0	7	0	1	1	1	0	0	0	0	0	0	0	1	2	0	1	1	0	0	1	0	0	15.0759	0	8.8278	0	0	32.9478	3.9147	0	0	13.4208	0	1.7931	9.3499	5.0121	0	0	0	0	0	0	0	17.5907	35.354099	0	7.3455	18.4431	0	0	-2.3893	0	0	5.0253	0	2.2069	0	0	3.6609	1.3049	0	0	1.9173	0	1.7931	9.3499	5.0121	0	0	0	0	0	0	0	17.5907	17.677099	0	7.3455	18.4431	0	0	-2.3893	0	0	190	455.02368	222	386.46155	56	24.15592	1.810345	1.994053	0.203464	3,993	6.710924	32.162163	28	3.040895	0.224654	19,332.355	147.81056	189.39522	75.166664	17,059	26,553.385	38.014694	14	17,709	42,236.922	228.17143	162	2,316	145	55.928715	6.589916	5.123973	937	439	12.542857	2.210612	20.66836	12.524543	11.390285	7.428591	5.387242	3.552939	0.590525	0.329593	0.19983	0.106123	0.062642	0.035529	3,278	234.15115	5.583289	1,080	0.98878	10.5	4.666667	3.215278	2.72	1.426945	0.970658	0.799461	0.756866	0.479059	0.200902	0.276316	0.081871	0.057416	0.05037	0.026923	0.019809	0.016316	0.014841	0.010414	0.005581	0.554276	19,864	83.659622	147.81056	111.18879	19.027779	9	50	11	11	0	0	38	14	28	0	0	7	0	0	0	0	0	0	3,307.7292	3,386.2136	3,306.8047	3,932.3477	4,022.1501	1.620746	1.578401	1.62107	1.373581	1.347861	16	8	1	1.349191	25.630104	17.280025	18.028824	13.409667	10.650802	8.54673	25.380104	16.426472	16.742592	12.594893	9.620772	7.129605	0.725146	0.432276	0.29373	0.179927	0.111869	0.075048	4.374997	334.21735	28.449245	11.673321	11.378344	9.48849	0.606259	0.337048	0.171223	0.099158	84.888885	0	0	1	3	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	603.36853	1.780932	601.58759	49.186646	88.670372	97.481422	20.067173	9.895092	10.364537	4.681965	0	17.775217	305.24609	27.180967	12.853045	51.570648	0	0	56.657166	44.808422	156.59976	168.90363	51.942757	0	8.188327	0	24.663788	772	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of erlotinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an erlotinib." }
Brc1cc2n(ccc2cc1)CC(=O)NC(=[NH2+])NCc1cc(Cl)c(NC(=O)C)c(Cl)c1	BACE_773	1	null	7.102373	512.20721	2.095	2	2	7	30	0	0	3	100.75	70.141998	116.0527	55.013	1	0	1	0	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	1	1	1	0	2	0	0	7	0	0	3	5	2	0	0	0	3	0	0	0	0	0	1	0	2	0	0	0	0	0	0	2	1	3.2752	0	3.6984	0	0	22.861099	0	0	4.3822	7.6246	4.1118	0	0	0	14.927	0	0	0	0	0	3.3429	0	29.558901	0	0	0	0	0	0	15.3166	4	3.2752	0	1.8492	0	0	3.2659	0	0	1.4607	1.5249	2.0559	0	0	0	4.9757	0	0	0	0	0	3.3429	0	14.7795	0	0	0	0	0	0	7.6583	4	154	387.2771	177	394.25925	44	20.402502	1.8	1.974042	0.22139	2,963	6.811494	28.98547	20	3.11108	0.271483	6,276.6982	112.68945	158.06667	64.916664	12,510	19,777.482	31.102222	11	12,797	31,595.104	197.53334	147	1,516	126	33.792198	5.349435	1.937228	850	403	13.433333	2.071111	15.930619	8.887306	6.577833	4.209879	2.754933	1.65831	0.531021	0.277728	0.146174	0.076543	0.040514	0.02182	2,548.5	142.86241	6.767885	174	0.833185	8	3.333333	2.479167	2.132778	0.816389	0.733061	0.380244	0.302855	0.2225	0.122543	0.25	0.074074	0.056345	0.05078	0.021484	0.025278	0.012266	0.012114	0.008558	0.005106	0.510899	15,428	66.402786	112.68945	103.35087	15.708333	52	66	0	0	64	44	12	0	0	28	24	0	0	0	0	0	4	28	2,294.3826	2,343.2412	2,293.5188	3,207.7539	3,429.8677	1.745284	1.717684	1.745659	1.250973	1.16795	17	9	0.888889	1.367488	23.836134	15.377955	15.082167	11.20545	9.499091	7.301264	21.836134	14.223254	13.524088	10.017218	8.214198	5.834729	0.727871	0.444477	0.300535	0.182131	0.120797	0.082179	4.14016	249.76981	26.298628	12.410769	12.11542	10.87954	0.586984	0.323054	0.178345	0.103461	74.138885	0	0	1	2	0	0	30	32	15	17	3	1	0.333333	3	33	-16	0.5	-2.133333	0.066667	485.09167	10.525093	474.56659	52.720055	51.479984	117.37054	10.921895	4.301667	8.901308	4.298225	0	0	235.09799	-0.300915	35.876671	23.825397	6.521303	0	93.024757	47.502571	82.289131	116.24284	30.107586	0	15.96034	0	34.041992	773	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of benserazide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benserazide." }