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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	Unnamed: 3 float64	pIC50 float64 2.7 10.5	MW float64 138 1.35k	AlogP float64 -3.95 7.62	HBA int64 0 12	HBD int64 0 15	RB int64 0 40	HeavyAtomCount int64 10 97	ChiralCenterCount int64 0 10	ChiralCenterCountAllPossible int64 0 12	RingCount int64 0 7	PSA float64 16.6 525	Estate float64 23.3 275	MR float64 39.2 336	Polar float64 19.7 148	sCH3_Key int64 0 1	ssCH2_Key int64 0 1	tCH_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	tsC_Key int64 0 1	dssC_Key int64 0 1	aasC_Key int64 0 1	aaaC_Key int64 0 1	ssssC_Key int64 0 1	sNH3_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	ssNH_Key int64 0 1	aaNH_Key int64 0 1	tN_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	aasN_Key int64 0 1	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_Key int64 0 1	aaO_Key int64 0 1	aOm_Key int64 0 1	sOm_Key int64 0 1	sF_Key int64 0 1	ssS_Key int64 0 1	aaS_Key int64 0 1	dssS_Key int64 0 1	ddssS_Key int64 0 1	sCl_Key int64 0 1	sBr_Key int64 0 1	sI_Key int64 0 1	sCH3_Cnt int64 0 11	ssCH2_Cnt int64 0 25	tCH_Cnt int64 0 1	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	tsC_Cnt int64 0 2	dssC_Cnt int64 0 13	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 4	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	ssNH_Cnt int64 0 9	aaNH_Cnt int64 0 2	tN_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 4	sssN_Cnt int64 0 3	aasN_Cnt int64 0 1	sOH_Cnt int64 0 3	dO_Cnt int64 0 10	ssO_Cnt int64 0 4	aaO_Cnt int64 0 1	aOm_Cnt int64 0 4	sOm_Cnt int64 0 4	sF_Cnt int64 0 10	ssS_Cnt int64 0 2	aaS_Cnt int64 0 1	dssS_Cnt int64 0 1	ddssS_Cnt int64 0 2	sCl_Cnt int64 0 2	sBr_Cnt int64 0 1	sI_Cnt int64 0 1	sCH3_Sum float64 0 51.2	ssCH2_Sum float64 -0.74 82.7	tCH_Sum int64 0 8	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	tsC_Sum float64 0 10.4	dssC_Sum float64 -0.02 15.6	aasC_Sum float64 0 20.9	aaaC_Sum float64 0 9.04	ssssC_Sum float64 -15.56 4.35	sNH3_Sum float64 0 9.06	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	ssNH_Sum float64 0 51.7	aaNH_Sum float64 0 10.9	tN_Sum float64 0 12.2	dsN_Sum float64 0 14.9	aaN_Sum float64 0 18	sssN_Sum float64 0 13	aasN_Sum float64 0 4.62	sOH_Sum float64 0 51.3	dO_Sum float64 0 197	ssO_Sum float64 0 35.7	aaO_Sum float64 0 9.06	aOm_Sum float64 0 60.5	sOm_Sum float64 0 82.2	sF_Sum float64 0 150	ssS_Sum float64 0 7.67	aaS_Sum float64 0 3.71	dssS_Sum float64 -0.15 0.28	ddssS_Sum float64 -6.37 0	sCl_Sum float64 0 16	sBr_Sum int64 0 5	sI_Sum float64 0 3.8	sCH3_Avg float64 0 5.39	ssCH2_Avg float64 -0.37 3.62	tCH_Avg int64 0 8	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	tsC_Avg float64 0 5.18	dssC_Avg float64 -0.01 2.99	aasC_Avg float64 0 3.35	aaaC_Avg float64 0 2.6	ssssC_Avg float64 -5.44 2.38	sNH3_Avg float64 0 9.06	sNH2_Avg float64 0 11.7	ssNH2_Avg float64 0 5.97	ssNH_Avg float64 0 6.98	aaNH_Avg float64 0 5.52	tN_Avg float64 0 12.2	dsN_Avg float64 0 7.78	aaN_Avg float64 0 8.15	sssN_Avg float64 0 5.46	aasN_Avg float64 0 4.62	sOH_Avg float64 0 20.3	dO_Avg float64 0 21.2	ssO_Avg float64 0 10.3	aaO_Avg float64 0 9.06	aOm_Avg float64 0 15.4	sOm_Avg float64 0 21.7	sF_Avg float64 0 20.9	ssS_Avg float64 0 3.83	aaS_Avg float64 0 3.71	dssS_Avg float64 -0.15 0.28	ddssS_Avg float64 -3.78 0	sCl_Avg float64 0 8.41	sBr_Avg int64 0 5	sI_Avg float64 0 3.8	First Zagreb (ZM1) int64 44 480	First Zagreb index by valence vertex degrees (ZM1V) float64 105 1.45k	Second Zagreb (ZM2) int64 47 547	Second Zagreb index by valence vertex degrees (ZM2V) float64 102 1.26k	Polarity (Pol) int64 10 149	Narumi Simple Topological (NST) float64 6.36 63	Narumi Harmonic Topological (NHT) float64 1.57 2.14	Narumi Geometric Topological (NGT) float64 1.75 2.22	Total structure connectivity (TSC) float64 0.13 0.4	Wiener (W) int64 127 71.5k	Mean Wiener (MW) float64 2.55 15.4	Xu (Xu) float64 10.2 72.2	Quadratic (QIndex) int64 5 49	Radial centric (RC) float64 1.49 4.32	Mean Square Distance Balaban (MSDB) float64 0.17 0.34	Superpendentic (SP) float64 5.66 388,000,000B	Harary (Har) float64 22.1 582	Log of product of row sums (LPRS) float64 32.1 706	Pogliani (Pog) float64 21.5 219	Schultz Molecular Topological (SMT) int64 529 296k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 519k	Mean Distance Degree Deviation (MDDD) float64 3.22 255	Ramification (Ram) int64 2 34	Gutman Molecular Topological (GMT) int64 452 305k	Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 935k	Average vertex distance degree (AVDD) float64 25.4 1.47k	Unipolarity (UP) int64 19 1.05k	Centralization (CENT) int64 64 40.8k	Variation (VAR) int64 12 1.12k	Molecular electrotopological variation (MEV) float64 5.3 220	Maximal electrotopological positive variation (MEPV) float64 1.51 7.76	Maximal electrotopological negative variation (MENV) float64 1.03 7.17	Eccentric connectivity (ECCc) int64 99 6.35k	Eccentricity (ECC) int64 47 3.05k	Average eccentricity (AECC) float64 4.27 31.4	Eccentric (DECC) float64 0.66 5.04	Valence connectivity index chi-0 (vX0) float64 5.63 54.7	Valence connectivity index chi-1 (vX1) float64 3.16 31.7	Valence connectivity index chi-2 (vX2) float64 2.27 24.8	Valence connectivity index chi-3 (vX3) float64 1.4 16.8	Valence connectivity index chi-4 (vX4) float64 0.87 12.5	Valence connectivity index chi-5 (vX5) float64 0.39 7.48	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.4	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.24	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.14	Average valence connectivity index chi-4 (AvX4) float64 0.03 0.09	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 89.7 70k	First Mohar (FM) float64 -114.95 2.46k	Second Mohar (SM) float64 1.07 15.9	Spanning tree number (STN) int64 1 383k	Kier benzene-likeliness index (KBLI) float64 0.77 1.19	Topological charge index of order 1 (TCI1) float64 1.5 24	Topological charge index of order 2 (TCI2) float64 0.89 12.4	Topological charge index of order 3 (TCI3) float64 0.25 6.9	Topological charge index of order 4 (TCI4) float64 0.34 6.51	Topological charge index of order 5 (TCI5) float64 0.06 4.46	Topological charge index of order 6 (TCI6) float64 0 3.14	Topological charge index of order 7 (TCI7) float64 0 3.08	Topological charge index of order 8 (TCI8) float64 0 2.28	Topological charge index of order 9 (TCI9) float64 0 1.5	Topological charge index of order 10 (TCI10) float64 0 1.5	Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4	Mean topological charge index of order 2 (MTCI2) float64 0.05 0.12	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.02 0.07	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05	Mean topological charge index of order 6 (MTCI6) float64 0 0.05	Mean topological charge index of order 7 (MTCI7) float64 0 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.03	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.02	Global topological charge (GTC) float64 0.3 0.74	Hyper-distance-path index (HDPI) int64 285 788k	Reciprocal hyper-distance-path index (RHDPI) float64 16.7 248	Square reciprocal distance sum (SRDS) float64 22.1 582	Modified Randic connectivity (MRC) float64 29.9 291	Kier Hall electronegativity (KHE) float64 5.5 58.8	Sum of topological distances between N..N (STD(N N)) int64 0 1.06k	Sum of topological distances between N..O (STD(N O)) int64 0 3.39k	Sum of topological distances between N..S (STD(N S)) int64 0 80	Sum of topological distances between N..F (STD(N F)) int64 0 317	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 62	Sum of topological distances between N..I (STD(N I)) int64 0 20	Sum of topological distances between O..O (STD(O O)) int64 0 2.32k	Sum of topological distances between O..S (STD(O S)) int64 0 136	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between O..I (STD(O I)) int64 0 19	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32	Sum of topological distances between S..Br (STD(S Br)) int64 0 7	Sum of topological distances between F..F (STD(F F)) int64 0 465	Sum of topological distances between F..Cl (STD(F Cl)) int64 0 64	Sum of topological distances between F..I (STD(F I)) int64 0 26	Sum of topological distances between Cl..Cl (STD(Cl Cl)) int64 0 4	Sum of topological distances between Cl..Br (STD(Cl Br)) int64 0 28	Sum of topological distances between Cl..I (STD(Cl I)) int64 0 12	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 8 (RNGCNT8) int64 0 1	Ring Count 15 (RNGCNT15) int64 0 1	Ring Count 16 (RNGCNT16) int64 0 1	Atom Count (ATMCNT) int64 10 97	Bond Count (BNDCNT) int64 10 101	Atoms in Ring System (ATMRNGCNT) int64 0 39	Bonds in Ring System (BNDRNGCNT) int64 0 43	Cyclomatic number (CYCLONUM) int64 0 7	Number of ring systems (NRS) int64 -1 5	Normalized number of ring systems (NNRS) float64 -0.25 1	Ring Fusion degree (RFD) float64 -5 5	Ring perimeter (RNGPERM) int64 0 83	Ring bridge count (RNGBDGE) int64 -41 0	Molecule cyclized degree (MCD) float64 0 0.95	Ring Fusion density (RFDELTA) float64 -2.74 0	Ring complexity index (RCI) float64 -0.06 0.21	Van der Waals surface area (VSA) float64 163 1.73k	MR1 (MR1) float64 -3.5 108	MR8 (MR8) float64 154 1.65k	ALOGP1 (ALOGP1) float64 0 268	ALOGP2 (ALOGP2) float64 -5.54 206	ALOGP3 (ALOGP3) float64 20.1 548	ALOGP4 (ALOGP4) float64 -3.24 62	ALOGP5 (ALOGP5) float64 0 119	ALOGP6 (ALOGP6) float64 0 78.1	ALOGP7 (ALOGP7) float64 0 76.8	ALOGP8 (ALOGP8) float64 0 28.7	ALOGP9 (ALOGP9) float64 -0.82 53.3	ALOGP10 (ALOGP10) float64 53.8 931	PEOE1 (PEOE1) float64 -3.8 196	PEOE2 (PEOE2) float64 0 199	PEOE3 (PEOE3) float64 0 116	PEOE4 (PEOE4) float64 -0.3 123	PEOE5 (PEOE5) float64 -1.24 63.3	PEOE6 (PEOE6) float64 0 161	PEOE7 (PEOE7) float64 -3.55 110	PEOE8 (PEOE8) float64 1.92 865	PEOE9 (PEOE9) float64 -5.54 379	PEOE10 (PEOE10) float64 -2.22 122	PEOE11 (PEOE11) float64 -7.29 29.8	PEOE12 (PEOE12) float64 -3.81 80.2	PEOE13 (PEOE13) float64 -7.38 16.7	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 1 1.55k	pcp stringlengths 4 297	molt5 dict
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nccnc2)cc1	BACE_1020	null	6.337242	453.92291	5.5672	4	1	6	33	0	0	5	78.849998	71.113998	127.5154	64.278999	0	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	16	0	0	0	9	0	0	0	1	0	0	0	0	0	3	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	1.9985	0	0	52.357498	0	0	0	16.5994	0	0	0	9.0942	0	0	0	0	0	16.9112	0	3.7015	0	0	7.348	0	0	0	0	0	0	0	0	8.0338	0	0	0	1.9985	0	0	3.2723	0	0	0	1.8444	0	0	0	9.0942	0	0	0	0	0	5.6371	0	3.7015	0	0	7.348	0	0	0	0	0	0	0	0	8.0338	0	0	176	437.60495	207	487.11111	51	25.542213	2.084211	2.168437	0.197866	3,335	6.316288	30.634441	25	2.917703	0.223119	43.874821	136.56746	174.40723	69.833336	14,803	23,775.111	37.768597	10	15,948	40,502.109	202.12122	136	2,182	169	21.396006	2.4244	1.220026	876	397	12.030303	1.908173	17.597128	10.373744	7.393685	5.190875	3.545824	2.028167	0.533246	0.280371	0.144974	0.076336	0.040757	0.020909	2,557.5334	254.15633	4.084929	6,480	0.841114	5.5	3.111111	2.034722	1.627778	0.9975	0.755873	0.464427	0.413958	0.241258	0.1556	0.148649	0.061002	0.039897	0.03322	0.019183	0.014821	0.009106	0.009408	0.006702	0.005985	0.341987	15,546	78.604515	136.56746	103.19945	16.166666	80	31	0	0	45	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	2,416.437	2,432.9607	2,416.5332	3,301.5608	3,504.3477	1.663463	1.654543	1.663339	1.23646	1.167275	15	8	0.875	1.211296	23.122746	16.458511	14.75935	12.558221	10.407157	7.101366	22.622746	16.169836	14.388558	12.199807	10.098165	6.54805	0.685538	0.437023	0.282129	0.179409	0.116071	0.071174	4.449408	314.07925	25.119978	12.129059	11.370138	9.232779	0.575902	0.33445	0.186533	0.105094	71.111115	0	0	1	4	0	0	0	0	33	37	29	29	5	5	1	1	53	-24	0.878788	-1.655173	0.172414	480.86008	0	480.86008	6.176333	124.39301	80.683495	42.265381	3.611739	6.982158	13.584602	0	14.433347	188.73	-0.300915	31.794508	18.883535	0	0	78.387062	62.016308	30.015312	225.55919	27.097986	7.407086	0	0	0	1,020	6-[[2-(2-chlorophenyl)-5-(4-pyrazin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a [4-(4-morpholinyl)phenyl]methyl group at position 4 and a trifluoromethyl group at position 5. 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 morpholines, a member of pyrazolidines, a tertiary amino compound and an organofluorine compound." }
Ic1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_1021	null	6.337242	543.40851	3.4558	2	3	8	31	0	2	3	65.940002	76.038002	123.7434	56.526001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	1	7	0	0	7	2	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	1	3.7508	21.8636	0	0	24.148399	2.3122	0	1.2906	8.3589	0	1.8214	0	0	5.4575	5.6554	0	0	0	0	0	0	17.482	16.092899	0	0	0	0	34.094799	0	0	0	0	0	0	3.432	3.7508	3.1234	0	0	3.4498	1.1561	0	1.2906	1.6718	0	1.8214	0	0	5.4575	5.6554	0	0	0	0	0	0	17.482	16.092899	0	0	0	0	17.0474	0	0	0	0	0	0	3.432	158	406.0242	181	360.62222	47	21.265547	1.832512	1.985728	0.216851	2,770	5.956989	28.882496	20	2.685206	0.221317	1,833.8092	123.21526	160.22639	67.400002	11,618	18,894.934	27.525494	10	11,775	30,295.955	178.70967	126	1,634	104	44.120903	5.607025	2.335679	686	328	10.580646	1.454735	17.712605	10.778776	8.523159	6.126473	4.629188	2.660716	0.571374	0.32663	0.185286	0.109401	0.064294	0.036954	2,456.6667	133.40804	5.151873	216	0.979889	8.5	3.333333	2.4375	1.635556	1.270833	0.794286	0.668403	0.410683	0.254375	0.284971	0.257576	0.072464	0.051862	0.034799	0.026476	0.0169	0.015544	0.010017	0.007268	0.008635	0.492904	11,976	70.983681	123.21526	105.91248	16.99	4	14	0	28	0	0	14	5	0	30	0	0	19	0	0	0	4	0	26	0	0	0	2,386.9558	2,416.1941	2,384.6211	2,947.8591	3,101.2761	1.861252	1.844527	1.862487	1.525544	1.454995	13	7	0.857143	1.622444	23.93251	15.63652	15.041245	11.02701	9.492945	6.332937	22.43251	14.770494	13.8165	10.240444	8.759982	5.604384	0.723629	0.447591	0.300359	0.182865	0.121666	0.077839	4.055176	272.78824	26.54427	12.588286	11.275915	10.778931	0.580709	0.319628	0.176744	0.099523	76.036667	0	0	0	3	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	562.81158	23.105251	539.70636	48.874722	54.002094	68.80648	21.32432	5.29251	9.598063	0	0	35.550434	319.36298	18.41943	24.717337	35.550434	0	0	21.609356	85.865791	204.30745	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,021	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." }
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3	BACE_1022	null	6.327902	407.42941	5.3767	3	0	4	29	0	1	5	67.919998	76.917	100.0812	42.213001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	1	6	0	0	4	3	0	2	2	0	3	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	3.9065	19.3174	0	0	12.3199	7.4764	0	2.7854	2.8504	0	-2.8365	0	9.837	0	0	0	0	7.2332	0	3.1401	0	0	17.742399	5.445	0	0	0	43.387299	0	0	0	0	0	0	0	3.9065	3.2196	0	0	3.08	2.4921	0	1.3927	1.4252	0	-0.9455	0	9.837	0	0	0	0	7.2332	0	3.1401	0	0	17.742399	5.445	0	0	0	14.4624	0	0	0	0	0	0	0	174	478	217	445	56	21.265547	1.881081	2.081929	0.216851	1,986	4.891625	26.472353	32	2.506919	0.195204	1,447.0991	124.17493	141.99759	66	8,837	15,820	23.954815	14	9,282	28,625	136.96552	89	1,391	113	49.301651	6.587573	6.008823	578	260	8.965517	1.286564	16.206261	10.115897	9.314648	7.551456	6.8326	4.325185	0.558837	0.306542	0.172493	0.099361	0.061005	0.032038	1,459.1666	163.76503	3.005098	3,840	0.919627	10.5	4.666667	4.229167	2.153889	1.379167	1.182948	0.606789	0.450231	0.330949	0.186103	0.318182	0.08642	0.075521	0.037788	0.024196	0.026885	0.020924	0.019575	0.012729	0.010339	0.622219	7,274	74.644592	124.17493	86.58609	16.5	6	30	0	81	0	0	0	7	0	33	0	0	0	0	0	0	6	0	0	0	0	0	1,663.5	1,666.063	1,660.8572	2,216.1465	2,366.9382	1.70773	1.705692	1.70956	1.34579	1.275971	11	6	0.833333	1.445569	20.604084	13.617559	14.549886	11.660433	10.693677	7.547802	20.604084	13.617559	14.549886	11.660433	10.693677	7.347817	0.710486	0.412653	0.269442	0.153427	0.095479	0.056522	3.73334	297.0531	20.710999	6.910345	5.954	4.935177	0.621018	0.355465	0.206006	0.120184	76.916664	0	0	1	4	0	0	0	0	29	33	21	25	5	1	0.2	5	49	-24	0.724138	-2.285714	0.047619	450.31436	0	450.31436	48.093208	21.235199	45.990231	9.751966	12.353073	59.120605	0	0	0	253.7701	0	40.543346	9.706819	0.447259	54.055416	17.159994	42.281422	202.28833	48.113815	20.071724	3.556777	7.98017	0	4.109308	1,022	5-(1-adamantyl)-2-amino-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 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-methylpiperazin-1-yl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a tertiary amino compound." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC(C)C)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C	BACE_1025	null	6.318759	691.78229	3.441	7	3	17	48	0	5	3	151.88	128.58501	176.4012	79.334999	1	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	6	3	0	0	11	5	0	2	7	0	0	0	0	0	2	0	0	0	0	1	0	1	4	3	0	0	0	2	0	0	0	1	0	0	0	24.7453	6.1727	0	0	34.910599	5.6497	0	1.6618	8.422401	0	0	0	0	0	11.1145	0	0	0	0	2.8912	0	17.8234	69.313797	27.7635	0	0	0	34.254398	0	0	0	-2.9902	0	0	0	4.1242	2.0576	0	0	3.1737	1.1299	0	0.8309	1.2032	0	0	0	0	0	5.5572	0	0	0	0	2.8912	0	17.8234	17.328501	9.2545	0	0	0	17.127199	0	0	0	-2.9902	0	0	0	240	738.02368	272	582.76923	73	31.035275	1.72973	1.908979	0.179503	9,197	8.153369	41.292122	27	3.234754	0.19344	19,683,456	225.98636	284.51517	107.16666	37,452	65,096.461	66.875	17	37,500	112,477.77	383.20834	259	5,962	280	95.511185	6.748134	5.53091	1,463	716	14.916667	2.09375	28.074125	15.916232	12.38093	7.891486	4.794636	2.797607	0.584878	0.318325	0.17687	0.096238	0.048925	0.0269	8,388.167	297.42371	5.816621	216	0.954974	13.5	5.777778	3.4375	3.137778	2.243056	1.388571	1.25	0.965734	0.833125	0.718702	0.27	0.08254	0.047089	0.042983	0.028757	0.016934	0.014535	0.0111	0.009257	0.008075	0.523195	52,210	114.96197	225.98636	153.14435	29.027779	16	153	13	64	0	0	0	221	55	166	0	0	0	26	0	0	4	0	0	0	0	0	7,496.5698	7,635.3027	7,494.9746	10,629.93	11,233.243	2.142701	2.10652	2.142911	1.530989	1.450716	19	10	0.9	1.75244	35.845284	23.459146	22.933439	16.633961	12.475694	8.419498	35.595284	22.564808	21.522755	15.833097	12.054099	8.127977	0.741568	0.451296	0.307468	0.193087	0.123001	0.078154	5.197234	491.38406	42.792076	20.577595	18.13048	18.344957	0.587822	0.321651	0.156476	0.086356	128.13889	0	0	0	3	0	0	0	0	48	50	18	18	3	3	1	1	33	-15	0.375	-1.666667	0.166667	854.19452	0	854.19452	99.699158	111.24863	133.32355	9.751966	7.361351	21.1099	0	0	35.550434	436.14954	46.398933	35.876671	49.108437	33.175568	0	42.899986	59.303421	251.19667	281.00134	31.662231	0	23.571255	0	0	1,025	3-N-[1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-propan-2-yloxyhexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of N-(2,2-dimethylpropanoyl)-N-(2,2-difluoroethoxy)benzamide with the amino group of methyl 3-amino-2,3-dihydro-1H-pyrrolizin-1-one. It is a sulfonamide, a member of pyrrolizines, a N-sulfonylcarboxamide, a member of pyrrolizines and a sulfonamide antibiotic." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_1026	null	6.318759	520.58862	0.9323	5	3	13	37	0	4	3	104.71	95.500999	133.0843	59.714001	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	3	6	0	0	7	4	0	2	5	0	0	0	0	1	1	0	0	0	0	1	0	1	2	2	0	0	0	2	0	0	0	0	0	0	0	12.0512	14.4736	0	0	23.092699	4.3886	0	2.8653	7.5405	0	0	0	0	4.9089	5.9674	0	0	0	0	3.7819	0	17.5443	35.743099	16.400299	0	0	0	34.897499	0	0	0	0	0	0	0	4.0171	2.4123	0	0	3.299	1.0972	0	1.4327	1.5081	0	0	0	0	4.9089	5.9674	0	0	0	0	3.7819	0	17.5443	17.8715	8.2002	0	0	0	17.4487	0	0	0	0	0	0	0	184	555	211	470	55	24.96685	1.804878	1.9636	0.200133	4,790	7.192192	33.876617	21	3.193147	0.224197	23,922.305	153.52191	204.78316	83.5	19,847	34,526	45.214024	12	20,090	60,222	258.91891	169	3,327	205	64.10128	6.1253	2.403361	1,040	502	13.567568	1.957633	21.454193	12.388465	9.392826	6.658009	4.340537	2.741391	0.579843	0.317653	0.177223	0.100879	0.056371	0.033844	4,354.2666	199.10217	5.461941	180	0.952959	8.5	4	3.256944	2.045556	1.288611	0.937959	0.681441	0.589081	0.350949	0.371393	0.217949	0.075472	0.059217	0.038595	0.025267	0.018391	0.01239	0.010909	0.006749	0.007428	0.464939	24,690	84.357292	153.52191	113.49196	22.25	14	87	0	46	0	0	0	88	0	104	0	0	0	0	0	0	4	0	0	0	0	0	4,142.1431	4,148.2632	4,140.5034	5,568.2437	5,953.1465	1.80546	1.802927	1.805919	1.364759	1.280711	18	9	1	1.57331	26.949018	17.709948	15.715529	12.654185	9.825475	6.498208	26.949018	17.709948	15.715529	12.654185	9.825475	6.195459	0.728352	0.454101	0.296519	0.19173	0.127604	0.081519	4.608218	336.14285	31.410538	15.612445	13.67611	13.253926	0.574163	0.334976	0.176854	0.092382	95.5	0	0	1	2	0	0	0	0	37	39	17	17	3	3	1	1	31	-14	0.459459	-1.647059	0.176471	677.4411	1.780932	675.66016	79.721779	76.698479	104.72923	9.751966	5.29251	16.425537	0	0	35.550434	349.27115	38.175629	42.655674	36.25539	0	0	17.159994	55.885654	164.21176	239.26968	35.014828	0	24.148668	0	24.663788	1,026	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of midodrine. It is a conjugate acid of a midodrine." }
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1	BACE_1027	null	6.309804	511.65619	2.341	3	4	9	36	0	3	5	125.42	81.084999	133.3159	63.139	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	1	0	0	0	1	7	0	0	8	3	0	1	4	2	0	0	0	1	2	0	0	0	0	0	1	1	3	0	0	0	0	0	0	0	0	1	0	0	0	4.6554	18.328501	0	0	30.739599	5.4404	0	1.2265	9.4016	4.6631	0	0	0	5.283	10.9979	0	0	0	0	0	4.0454	17.4613	51.194401	0	0	0	0	0	0	0	0	-2.7163	0	0	0	4.6554	2.6184	0	0	3.8424	1.8135	0	1.2265	2.3504	2.3316	0	0	0	5.283	5.4989	0	0	0	0	0	4.0454	17.4613	17.0648	0	0	0	0	0	0	0	0	-2.7163	0	0	0	196	443.02368	232	392.76923	60	26.640825	1.954751	2.095984	0.193743	4,006	6.35873	32.517494	29	2.817952	0.20292	836.1441	157.34476	193.90681	76.666664	17,618	25,879.076	36.419754	13	18,834	40,345.309	222.55556	156	2,396	149	48.423401	6.544319	5.236973	894	408	11.333333	1.592593	20.911337	13.456117	10.715777	7.803988	5.588824	3.868508	0.58087	0.336403	0.184755	0.104053	0.057617	0.031198	3,256.3311	298.00308	4.647967	3,942	1.009209	8.5	4.055556	3.076389	2.400556	1.826389	1.20195	0.608489	0.549532	0.405023	0.293235	0.2125	0.073737	0.051273	0.038719	0.029458	0.019704	0.011268	0.010775	0.008266	0.006375	0.4557	18,346	88.043816	157.34476	116.46221	18.777779	37	92	21	0	0	0	0	41	17	0	0	0	0	0	0	0	0	0	0	0	0	0	3,202.8972	3,298.7476	3,203.3306	4,113.9282	4,238.79	1.593577	1.549161	1.593361	1.246877	1.208159	14	7	1	1.272985	25.535881	18.179186	17.677427	14.030379	11.528937	9.227274	25.285881	17.325632	16.368259	12.621301	10.723004	8.159295	0.702386	0.433141	0.282211	0.175296	0.110546	0.069147	4.526845	361.11511	28.043972	13.717677	10.89362	10.68606	0.589716	0.33909	0.183111	0.110434	82.138885	1	0	1	2	0	1	0	0	36	40	23	28	5	0	0	0	56	-28	0.638889	-2.434783	0	609.74335	6.230293	603.51306	59.645367	76.928642	123.11122	15.371257	9.30547	4.684363	4.298225	0	0	316.3988	18.118513	17.938335	6.779002	39.249611	0	53.205711	35.230515	228.43483	142.4991	27.744167	0	15.87979	0	24.663788	1,027	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)C(O)C1[NH2+]CC[NH2+]C1	BACE_1028	null	6.309804	518.63898	1.1085	3	4	11	37	0	3	3	102.86	91.834999	136.6776	62.013	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	3	8	0	0	6	3	0	2	6	0	0	0	0	2	1	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	14.014	23.0019	0	0	19.4575	4.1574	0	2.73	9.398	0	0	0	0	10.2799	5.959	0	0	0	0	4.2909	0	17.9506	36.445499	0	0	0	0	35.183899	0	0	0	0	0	0	0	4.6713	2.8752	0	0	3.2429	1.3858	0	1.365	1.5663	0	0	0	0	5.1399	5.959	0	0	0	0	4.2909	0	17.9506	18.2227	0	0	0	0	17.591999	0	0	0	0	0	0	0	184	498	211	448	57	24.96685	1.804878	1.9636	0.200133	4,490	6.741742	33.414413	21	2.925575	0.209345	18,046.15	157.963	202.47864	82	18,488	29,942	39.910885	12	18,545	47,764	242.7027	168	2,764	171	60.146172	6.401438	2.377148	926	449	12.135135	1.814463	21.97456	13.212259	9.933567	6.68516	4.978493	2.759878	0.593907	0.338776	0.187426	0.10129	0.059268	0.032469	3,981.6667	182.06476	5.279373	216	1.016328	8.5	3.777778	3.3125	2.177778	1.409722	1.079184	0.769097	0.669942	0.385	0.355474	0.217949	0.071279	0.058114	0.036911	0.02311	0.017406	0.012208	0.010983	0.007404	0.008267	0.455364	21,684	86.41069	157.963	111.66107	21.5	39	69	0	70	0	0	0	20	0	54	0	0	0	0	0	0	4	0	0	0	0	0	3,836.6667	3,841.5806	3,834.7412	4,808.6689	5,087.376	1.966956	1.964638	1.967607	1.585924	1.50393	15	8	0.875	1.681582	26.949018	17.709948	15.778435	12.350275	10.376317	6.716624	26.949018	17.709948	15.778435	12.350275	10.376317	6.716624	0.728352	0.454101	0.297706	0.187125	0.123528	0.079019	4.470702	347.08093	31.410538	15.612445	12.731305	13.253926	0.57027	0.328883	0.183342	0.100087	91.833336	0	0	0	3	0	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	704.46832	3.561863	700.90649	89.238785	68.118484	118.81136	0	10.007607	11.360349	0	0	35.550434	371.38132	20.200361	35.876671	43.034393	0	0	20.611448	71.27623	245.36667	141.88004	52.718678	0.605009	23.571255	0	49.327576	1,028	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2cccnc2)CC1)c1cc(ccc1)C(C)(C)C	BACE_1030	null	6.30103	565.71692	3.8872	3	4	11	41	0	2	4	90.860001	96.167999	157.50349	71.860001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	6	0	0	11	3	0	1	6	0	2	0	0	1	2	0	0	0	1	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.7069	19.0632	0	0	41.956299	4.8487	0	1.3892	12.7887	0	3.8717	0	0	5.8213	12.6503	0	0	0	6.3318	0	0	18.4219	16.790501	0	0	0	0	35.3414	0	0	0	0	0	0	0	4.9267	3.1772	0	0	3.8142	1.6162	0	1.3892	2.1315	0	1.9358	0	0	5.8213	6.3251	0	0	0	6.3318	0	0	18.4219	16.790501	0	0	0	0	17.6707	0	0	0	0	0	0	0	214	523	246	492	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	40,674	52.3022	14	25,964	66,698	291.60974	193	4,043	224	52.474052	5.852116	2.350034	1,145	544	13.268292	1.982154	24.461498	14.45538	12.443267	8.194825	5.904843	3.67232	0.596622	0.328531	0.197512	0.107827	0.061509	0.036003	5,075.3335	311.30896	5.28716	1,296	0.985594	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	121.21788	22.5	41	58	0	86	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	5,219.7617	5,225.5654	5,217.6636	6,359.5088	6,687.52	1.620472	1.61881	1.620875	1.342334	1.280521	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	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	63.613689	116.58743	43.16811	7.938765	16.044712	0	0	35.550434	392.71033	18.41943	40.938107	35.550434	0	0	56.657166	53.707146	320.86243	151.25604	33.337967	7.98017	8.188327	0	24.663788	1,030	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." }
O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_1031	null	6.30103	480.61899	1.8769	4	4	6	35	0	2	3	104.27	79.167999	137.662	60.611	1	1	0	1	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	3	6	0	2	7	3	0	2	5	0	0	0	0	1	2	0	0	0	0	0	0	1	2	1	0	0	0	0	0	0	0	0	0	0	0	14.0846	15.3686	0	8.5272	27.7892	4.7584	0	2.3075	12.521	0	0	0	0	5.1651	11.2764	0	0	0	0	0	0	17.540701	34.0382	9.6058	0	0	0	0	0	0	0	0	0	0	0	4.6949	2.5614	0	4.2636	3.9699	1.5861	0	1.1538	2.5042	0	0	0	0	5.1651	5.6382	0	0	0	0	0	0	17.540701	17.0191	9.6058	0	0	0	0	0	0	0	0	0	0	0	172	421	194	397	53	24.15592	1.858407	1.994053	0.203464	4,092	6.877311	32.336151	19	3.054901	0.229336	1,920.803	143.29945	190.31355	75.5	17,134	26,215	35.53796	10	17,510	40,359	233.82857	164	2,444	171	40.720638	6.052371	2.139377	942	451	12.885715	1.965714	20.920153	12.35253	9.416692	6.063297	4.030204	2.463542	0.597719	0.333852	0.192177	0.102768	0.057574	0.032847	3,208.4341	154.86264	5.570174	516	1.001556	7	3.555556	2.0625	1.955556	1.298611	0.733878	0.625	0.464349	0.270949	0.131519	0.189189	0.072562	0.038915	0.036897	0.023189	0.01359	0.010965	0.010095	0.007526	0.004384	0.40293	20,666	79.87854	143.29945	105.07087	19.25	20	61	0	0	0	0	0	37	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3,486.9761	3,490.2732	3,487.6162	4,484.5244	4,733.0986	1.804697	1.802931	1.804359	1.399868	1.325622	16	8	1	1.542655	25.208532	16.829407	14.926373	11.626882	8.925204	6.478845	25.208532	16.829407	14.926373	11.626882	8.925204	6.478845	0.720244	0.454849	0.30462	0.197066	0.127503	0.086385	4.436261	312.12909	29.554419	15.421075	12.394446	13.02174	0.571973	0.321636	0.162408	0.091531	79.166664	0	0	0	2	0	0	1	0	35	37	24	25	3	2	0.666667	1.5	48	-23	0.685714	-1.916667	0.083333	663.65045	1.780932	661.86957	82.51786	94.453064	114.18768	0	12.653861	0	0	0	0	359.83801	28.423664	42.655674	6.779002	0	0	55.228733	60.982765	177.98906	209.6662	33.690342	0	23.571255	0	24.663788	1,031	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino group of pyroglutamyltyramine; major species at pH 7.3. It is a conjugate acid of a pyroglutamyltyramine." }
S1CC(=NC1(c1cc(ccc1)-c1cc(OC)ccc1)c1ccncc1)N	BACE_1033	null	6.30103	361.46011	3.3934	4	0	4	26	0	1	4	85.800003	54.084999	105.7135	50.780998	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	12	0	0	1	5	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	3.6476	2.0291	0	0	41.901699	0	0	1.8267	11.1432	0	0.3509	0	9.3442	0	0	0	0	6.6102	5.6463	0	0	0	0	7.6551	0	0	0	0	2.9146	0	0	0	0	0	0	3.6476	2.0291	0	0	3.4918	0	0	1.8267	2.2286	0	0.3509	0	9.3442	0	0	0	0	6.6102	5.6463	0	0	0	0	7.6551	0	0	0	0	2.9146	0	0	0	0	0	0	140	320.44446	168	346	43	19.761471	2.039216	2.138397	0.224952	1,596	4.91077	24.541307	21	2.643365	0.218483	29.512709	100.17518	124.55688	54.5	7,038	10,918.333	19.982248	8	7,370	17,478	122.76923	85	982	96	15.014174	2.06907	1.775893	530	243	9.346154	1.346154	14.423584	8.347763	6.084483	4.458532	3.068499	1.836687	0.554753	0.287854	0.148402	0.07822	0.042034	0.021608	1,226.5	116.33266	3.477532	1,080	0.863562	5.5	3.333333	1.784722	1.211111	0.983056	0.527347	0.364619	0.175115	0.137191	0.08183	0.189655	0.081301	0.041505	0.028165	0.022862	0.014649	0.012573	0.007296	0.007221	0.006819	0.405227	5,840	61.145649	100.17518	82.809547	12.694445	14	29	10	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	1,199.494	1,237.0409	1,199.5712	1,400.6847	1,418.6616	1.950663	1.888619	1.950574	1.708118	1.697839	12	6	1	1.471651	18.33847	13.136251	11.839098	10.75666	8.699201	6.648071	17.984917	12.709476	11.240637	9.844523	8.021615	5.493621	0.691728	0.438258	0.274162	0.172711	0.109885	0.06867	3.707404	231.26993	19.800776	8.887429	7.454552	6.768385	0.575916	0.350864	0.200818	0.117345	54.083332	0	0	1	3	0	0	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	400.48792	0	400.48792	28.246126	85.799973	58.377903	24.309448	18.911983	5.065188	0	0	0	179.7773	9.751966	22.294813	9.706819	0	17.368519	42.899986	52.105152	59.151756	174.42349	20.071724	-7.286308	0	0	0	1,033	2-[3-(3-methoxyphenyl)phenyl]-2-pyridin-4-yl-5H-1,3-thiazol-4-amine	{ "generated_text": "The molecule is a member of the class of imidazoles that is 2-aminomethyl-2-imidazole in which the exocyclic amino hydrogens are replaced by cyclopropylmethyl and 4-amino-2-methoxyphenyl groups. It is an ether, a member of imidazoles, a member of cyclopropanes and a primary amino compound." }
s1nc(cc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_1034	null	6.300162	342.41541	2.0061	4	0	1	24	0	1	4	109.05	54.334999	92.452698	41.293999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	3	1	0	0	5	0	0	2	4	0	2	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	12.58	2.1368	0	0	16.385401	0	0	2.4126	7.4364	0	0.8814	0	9.2998	0	0	0	0	6.5322	5.495	2.911	0	0	16.2521	8.7185	0	0	0	0	0	2.0613	0	0	0	0	0	4.1933	2.1368	0	0	3.2771	0	0	1.2063	1.8591	0	0.4407	0	9.2998	0	0	0	0	6.5322	5.495	2.911	0	0	16.2521	8.7185	0	0	0	0	0	2.0613	0	0	0	0	0	140	336.44446	173	360.33334	44	17.394346	1.87013	2.064245	0.239771	1,166	4.224638	22.391605	25	2.229574	0.201568	448.53986	93.565079	109.36504	52	5,185	8,104.3335	16.125	11	5,359	12,767.667	97.166664	67	724	68	27.009342	6.003089	2.275845	387	178	7.416667	1.083333	13.737594	7.701721	6.828602	4.534025	3.276748	2.25744	0.5724	0.285249	0.158805	0.075567	0.041478	0.021297	812.11426	83.083389	2.248314	875	0.855747	7.5	4.222222	3.201389	2.232778	1.420833	0.648163	0.430626	0.238347	0.098765	0	0.277778	0.098191	0.072759	0.050745	0.034654	0.020908	0.019574	0.014897	0.012346	0	0.601852	3,678	58.684128	93.565079	76.022469	12.444445	27	37	25	0	0	0	0	5	15	0	0	0	0	0	0	0	0	0	0	0	0	0	916.98212	925.74805	917.12744	1,168.51	1,218.7375	2.059668	2.043587	2.059357	1.644259	1.580997	9	5	0.8	1.627409	17.466074	11.822934	12.08961	10.27099	8.043373	7.196111	17.11252	11.322934	11.59172	9.756471	7.735502	5.898187	0.713022	0.419368	0.269575	0.162608	0.097918	0.061439	3.35737	220.9705	17.891075	6.287158	5.496465	4.686834	0.614831	0.367155	0.205414	0.123062	54.333332	0	0	2	2	0	0	0	0	24	27	19	21	4	2	0.5	2	40	-19	0.791667	-2	0.105263	371.58325	0	371.58325	50.678848	23.623112	65.121628	17.130651	14.309401	5.065188	4.298225	0	0	191.35619	9.751966	30.791382	9.706819	8.816499	0	8.579997	64.74894	149.28023	58.298748	20.071724	3.556777	7.98017	0	0	1,034	None	{ "generated_text": "The molecule is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-(dimethylamino)-2-methylpropyl group. It has a role as a Mycoplasma genitalium metabolite. It is a sedating antihistamine, an azabicycloalkane and a tertiary amino compound." }
Clc1cc2CC(N=C(NC(Cc3cscc3C#CC)C(=O)[O-])c2cc1)(C)C	BACE_1035	null	6.29243	399.9137	4.0071	1	0	5	27	0	1	3	92.760002	65.695999	100.0204	47.368999	1	1	0	0	1	1	1	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	3	2	0	0	5	1	2	2	5	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	12.5351	4.0625	0	0	16.2344	0.107	8.5047	1.0522	9.8545	0	1.0207	0	0	0	5.1933	0	0	7.1048	0	0	0	0	0	0	0	14.3047	19.3806	0	0	2.39	0	0	7.7162	0	0	4.1784	2.0312	0	0	3.2469	0.107	4.2523	0.5261	1.9709	0	1.0207	0	0	0	5.1933	0	0	7.1048	0	0	0	0	0	0	0	14.3047	19.3806	0	0	2.39	0	0	7.7162	0	0	142	339.04938	165	338.11111	41	18.492958	1.810056	1.983622	0.23254	1,830	5.213675	25.470007	20	2.607696	0.222751	952.19324	103.08121	132.05713	57.333332	7,707	11,779.556	20.90535	10	7,738	17,668.703	135.55556	95	1,095	106	29.79015	4.813688	2.834999	569	271	10.037037	1.300412	15.428238	8.627492	7.156872	4.381257	3.086079	1.990483	0.571416	0.2975	0.170402	0.084255	0.046759	0.024881	1,539.3715	95.546425	4.155934	175	0.892499	7.5	3.333333	2.319444	1.928889	1.371667	0.929841	0.505208	0.363308	0.192199	0.128556	0.258621	0.079365	0.056572	0.047046	0.032659	0.022139	0.014435	0.012528	0.007688	0.009889	0.531052	7,028	61.753803	103.08121	86.840225	13.861111	2	16	12	0	12	0	0	2	12	0	18	0	0	0	11	0	0	0	0	0	0	0	1,481.0455	1,504.0013	1,480.876	1,821.7864	1,895.2389	2.044821	2.019102	2.044898	1.657933	1.590303	13	7	0.857143	1.668113	20.457638	13.5755	13.263639	10.005338	8.0984	6.727923	19.604084	12.786825	12.389939	9.168234	7.411483	5.461437	0.726077	0.440925	0.294999	0.176312	0.112295	0.072819	3.689742	231.79292	22.636854	9.841921	9.537042	8.251486	0.588051	0.326065	0.179255	0.109999	63.694443	0	0	1	2	0	0	0	0	27	29	15	17	3	1	0.333333	3	33	-16	0.555556	-2.133333	0.066667	445.70532	68.61438	377.09094	59.374241	18.687643	62.491962	29.859243	16.466682	1.91697	0	28.375778	0	228.53279	43.075066	16.485821	0	15.935058	14.038015	35.487076	67.913055	155.56731	80.116669	17.087252	0	0	0	0	1,035	None	{ "generated_text": "The molecule is the monocarboxylic acid anion formed by deprotonating tert-butylcyclohexanecarboxylic acid at the carboxyl proton. It is a conjugate base of a tert-butylcyclohexanecarboxylic acid." }
FC(F)(F)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1OC	BACE_1036	null	6.283997	456.41721	5.3787	5	0	6	33	0	1	4	90.040001	91.835999	114.2653	53.251999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	0	0	11	0	0	2	6	0	2	0	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	3	0	0	0	0	0	0	0	6.9397	0	0	0	32.955101	0	0	1.6307	8.5552	0	-5.2587	0	9.206	0	0	0	0	6.1949	5.7124	2.609	0	0	16.338499	12.5922	0	0	0	42.190899	0	0	0	0	0	0	0	3.4699	0	0	0	2.9959	0	0	0.8154	1.4259	0	-2.6293	0	9.206	0	0	0	0	6.1949	5.7124	2.609	0	0	16.338499	6.2961	0	0	0	14.0636	0	0	0	0	0	0	0	180	600	217	560	59	23.057306	1.833333	2.011149	0.208255	3,056	5.787879	29.994057	27	2.854071	0.203041	6,089.5562	142.01964	171.53656	75.5	12,966	25,638	34.183655	13	13,239	50,736	185.21213	122	2,086	141	54.169903	6.406275	6.081064	747	353	10.69697	1.85124	17.628483	9.751889	7.257806	5.301573	3.666878	2.207861	0.534196	0.270886	0.134404	0.072624	0.038197	0.019891	2,389.1333	180.56383	3.81896	1,080	0.812657	9	5.111111	3.861111	2.224444	1.514445	1.1478	0.875921	0.655093	0.485957	0.189777	0.25	0.09465	0.065443	0.036466	0.025241	0.022956	0.019042	0.013369	0.010799	0.007029	0.537966	13,021	81.32518	142.01964	100.36732	19.75	30	75	0	120	0	0	0	26	0	72	0	0	0	0	0	0	6	0	0	0	0	0	2,347.9285	2,351.1565	2,345.002	3,131.8718	3,337.3313	1.970292	1.968177	1.971934	1.552187	1.473479	14	7	1	1.525874	23.802753	15.652851	15.164254	12.290007	10.288269	7.252908	23.802753	15.652851	15.164254	12.290007	10.288269	7.052924	0.721296	0.434801	0.28082	0.168356	0.107169	0.066537	4.066227	325.35809	25.902712	10.436832	8.180206	8.19219	0.596845	0.350238	0.195948	0.108111	91.833336	0	0	1	3	0	0	0	0	33	36	23	23	4	4	1	1	42	-19	0.69697	-1.652174	0.173913	486.91858	0	486.91858	38.311676	79.693512	66.194153	30.425825	18.911983	59.120605	0	0	7.407086	186.85373	9.751966	40.543346	19.148586	0.447259	54.055416	42.899986	50.148827	70.761917	156.32124	20.071724	10.678825	7.98017	0	4.109308	1,036	2-amino-5-[3-(2-methoxypyridin-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 methyl 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 grapes, rice and wine. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of pyrazoles, a difluorobenzene, an aromatic ether, a tetramine and an olefinic compound." }
S1(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_1037	null	6.275724	435.5752	1.567	2	4	6	30	0	4	3	119.37	73.473	119.1139	53.574001	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	1	0	0	0	0	3	4	0	0	6	3	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	2	1	0	0	0	0	1	0	0	1	0	0	0	0	15.1162	9.987701	0	0	23.432301	4.6065	0	0	10.6766	0	1.836	0	8.7798	5.1303	0	0	0	0	0	0	0	31.154699	17.2946	0	0	0	0	17.525	0	0	0.229	0	0	0	0	5.0387	2.4969	0	0	3.9054	1.5355	0	0	1.7794	0	1.836	0	8.7798	5.1303	0	0	0	0	0	0	0	15.5774	17.2946	0	0	0	0	17.525	0	0	0.229	0	0	0	0	158	365.13223	183	319.63635	48	19.997036	1.756098	1.947542	0.223623	2,699	6.204598	28.428177	22	2.932915	0.243597	7,287.5479	116.47598	155.229	64.833336	11,303	17,594.273	29.528889	12	11,422	27,094.908	179.93333	129	1,528	112	45.150349	5.860583	2.75162	736	353	11.766666	1.997778	17.859921	10.436862	9.466222	5.989576	4.176175	2.540968	0.595331	0.326152	0.201409	0.10508	0.060524	0.0363	2,228.8333	124.9427	5.339586	216	0.978456	9	4	2.75	2.048889	1.048611	0.712653	0.630208	0.518015	0.276875	0.169268	0.28125	0.085106	0.057292	0.049973	0.027595	0.018754	0.016159	0.014389	0.009547	0.007359	0.560066	12,578	68.352112	116.47598	94.554504	16.611111	9	35	11	11	0	0	0	20	12	19	0	0	0	7	0	0	0	0	0	0	0	0	2,281.8877	2,322.9875	2,281.0815	2,721.8806	2,804.3745	1.788992	1.753541	1.789415	1.511007	1.471349	15	8	0.875	1.520312	22.340353	14.737656	14.803887	11.397212	9.070387	6.268037	22.051678	14.040732	14.015599	10.692093	8.183761	5.521	0.735056	0.438773	0.298204	0.187581	0.118605	0.078871	3.981312	259.59891	25.071398	10.581308	9.459506	8.84294	0.604246	0.339167	0.162973	0.089019	73.175926	0	0	0	3	0	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	549.59924	1.780932	547.8183	56.914528	73.423126	94.396111	0	7.938765	15.429726	0	0	17.775217	283.72177	34.805656	12.853045	34.672932	0	0	56.657166	35.376312	179.5428	121.13674	33.514153	0	16.376654	0	24.663788	1,037	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035." }
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)c2c1cccc2)C	BACE_1041	null	6.259637	376.8389	3.359	3	1	3	27	0	1	4	80.370003	62.196999	104.7203	50.550999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	11	0	0	2	6	0	1	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	4.2144	0	0	0	35.588001	0	0	2.1063	10.5338	0	0.4481	0	9.3241	0	4.5559	0	0	6.5708	5.2281	0	0	0	14.7806	0	0	0	0	0	0	0	0	0	6.8916	0	0	4.2144	0	0	0	3.2353	0	0	1.0531	1.7556	0	0.4481	0	9.3241	0	4.5559	0	0	6.5708	5.2281	0	0	0	14.7806	0	0	0	0	0	0	0	0	0	6.8916	0	0	148	355.60495	178	392.11111	46	19.879253	1.94012	2.088129	0.224285	1,901	5.415955	25.754166	23	2.876034	0.236493	144.06248	104.01574	133.07054	57.333332	8,384	13,307.333	22.831276	10	8,833	21,860.223	140.81482	102	1,048	113	24.857737	5.423986	1.968697	641	293	10.851851	1.58299	14.608843	8.458877	6.511427	4.714113	3.205589	1.830404	0.541068	0.281963	0.147987	0.078569	0.042179	0.021284	1,478.9425	135.3454	4.482639	1,044	0.845888	6.5	4.222222	2.986111	1.552222	0.889167	0.497234	0.407136	0.312689	0.198133	0.147234	0.216667	0.09596	0.064915	0.037859	0.024699	0.015539	0.014541	0.012508	0.008614	0.007749	0.491301	7,841	63.276318	104.01574	83.10582	13.416667	35	21	0	0	33	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	1,462.4027	1,475.184	1,462.2515	1,806.425	1,891.7861	1.75697	1.746222	1.757014	1.43617	1.372801	14	7	1	1.362103	19.518297	13.258858	12.612773	10.73365	8.697016	6.085112	19.018297	12.970182	12.204524	10.444976	8.530349	5.671052	0.704381	0.432339	0.277376	0.174083	0.112241	0.070013	3.814837	239.61566	20.717508	8.674413	7.331748	6.656008	0.594121	0.35553	0.193043	0.110223	62.194443	0	0	1	3	0	0	0	0	27	30	21	22	4	3	0.75	1.333333	41	-19	0.777778	-1.809524	0.142857	399.63184	0	399.63184	29.680073	79.978546	82.992699	10.921895	17.356876	6.601333	4.699446	0	0	167.40097	0	40.498199	15.963071	0	0	78.387062	49.918224	50.836132	120.30069	36.036995	0	0	7.691464	0	1,041	N-[3-(3-amino-1-methylisoindol-1-yl)phenyl]-5-chloropyridine-2-carboxamide	{ "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 methyl group, while the hydrogen attached to the nitrogen is replaced by a 2,6-dimethylpyrazol-1-yl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of pyrazines, an aromatic amine, an organochlorine compound, a tertiary amino compound and a member of pyrazoles. It derives from an amiloride." }
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1	BACE_1042	null	6.251812	422.42731	3.9982	4	0	4	31	0	1	4	80.809998	80.419998	112.8663	52.706001	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	3	0	0	0	9	0	0	2	8	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	2	0	0	0	0	0	0	0	11.1791	0	0	0	26.221001	0	0	1.7704	9.0144	0	-0.6593	0	9.2821	0	0	0	0	6.2943	4.7484	2.6785	0	0	16.4685	7.7667	0	0	0	33.887901	0	0	0	0	0	0	0	3.7264	0	0	0	2.9134	0	0	0.8852	1.1268	0	-0.6593	0	9.2821	0	0	0	0	6.2943	4.7484	2.6785	0	0	16.4685	7.7667	0	0	0	16.943899	0	0	0	0	0	0	0	170	514	210	502	60	21.788795	1.832512	2.019529	0.214232	2,416	5.195699	28.084404	26	2.683856	0.191531	2,790.7505	132.97762	155.88159	69	10,337	18,784	26.374609	13	10,569	34,374	155.87097	103	1,639	128	50.706566	6.695996	2.794643	652	306	9.870968	1.367326	17.187569	9.487992	7.26538	5.486066	3.73126	2.235305	0.554438	0.279059	0.142458	0.074136	0.039276	0.019781	1,859.4	149.18793	3.239752	1,080	0.837176	7.5	5.777778	3.861111	2.468889	1.729722	1.396735	0.904585	0.503433	0.262816	0.148454	0.220588	0.11329	0.064352	0.042567	0.029823	0.025865	0.018092	0.011708	0.009063	0.009897	0.535347	9,140	77.318909	132.97762	93.909065	17.5	30	49	0	52	0	0	0	7	0	36	0	0	0	0	0	0	5	0	0	0	0	0	1,871.1548	1,873.2279	1,869.2709	2,264.7781	2,378.022	2.066834	2.064968	2.068359	1.766714	1.698134	13	7	0.857143	1.612049	22.336134	14.789766	13.67387	12.586851	10.026066	7.133169	22.336134	14.789766	13.67387	12.586851	10.026066	6.933185	0.72052	0.434993	0.268115	0.170093	0.105538	0.064196	3.848941	306.64517	24.021097	9.62821	6.478522	7.46065	0.598446	0.380974	0.204349	0.112694	80.416664	0	0	1	3	0	0	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	467.70242	0	467.70242	48.332359	62.533512	66.194153	20.673861	21.558237	28.520578	0	0	25.797289	194.09244	9.751966	30.791382	36.923801	18.222477	0	25.739992	60.85944	105.59057	134.79692	25.751898	3.271739	16.002243	0	0	1,042	2-amino-5-[4-fluoro-3-(2-fluoropyridin-3-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-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 4 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methoxycyclohexanecarboxamido groups, respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant, an ecdystokinin antagonist and an agrochemical. It is a member of pyrazoles, a member of cyclohexanols, a member of monofluorobenzenes, a tertiary amino compound, a conazole antifungal agent and an imidazole antifungal drug." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOCOC1	BACE_1043	null	6.251812	517.62781	2.762	4	3	9	37	0	3	4	84.400002	88.250999	136.2498	61.173	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	11	0	0	7	3	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	2	0	0	0	2	0	0	0	0	0	0	0	3.8387	33.0578	0	0	26.672701	4.6301	0	1.3639	9.7879	0	1.9556	0	0	5.727	5.825	0	0	0	0	0	0	18.1008	16.5506	17.7792	0	0	0	34.910999	0	0	0	0	0	0	0	3.8387	3.0053	0	0	3.8104	1.5434	0	1.3639	1.9576	0	1.9556	0	0	5.727	5.825	0	0	0	0	0	0	18.1008	16.5506	8.8896	0	0	0	17.4555	0	0	0	0	0	0	0	190	503	219	436	60	26.523043	1.922078	2.047949	0.194173	4,534	6.807808	33.535576	24	3.040836	0.212933	1,836.926	159.30559	202.86218	82	19,328	31,950	40.569759	11	20,093	54,158	245.08109	171	2,741	158	53.719322	5.749848	2.343242	995	468	12.648648	1.928415	21.556915	13.349667	10.520762	7.75624	5.813352	3.553113	0.582619	0.333742	0.191287	0.112409	0.065319	0.037401	3,925.6667	265.83255	5.832723	1,512	1.001225	8.5	3.777778	2.5625	1.590556	1.555833	0.955918	0.68052	0.471175	0.339699	0.30272	0.2125	0.068687	0.042708	0.027904	0.025931	0.015671	0.011534	0.008266	0.006933	0.006727	0.420134	22,378	88.023834	159.30559	112.77962	21	4	52	0	28	0	0	0	55	0	92	0	0	0	0	0	0	4	0	0	0	0	0	3,956.3096	3,960.4119	3,954.3264	4,855.2559	5,102.2847	1.584705	1.583208	1.585209	1.309004	1.250355	16	8	1	1.389446	26.252502	17.842974	16.223051	12.585313	10.763958	7.338198	26.252502	17.842974	16.223051	12.585313	10.763958	7.338198	0.709527	0.446074	0.294965	0.182396	0.120943	0.077244	4.576461	355.89044	29.855125	14.495294	11.487627	11.696184	0.575086	0.322288	0.179301	0.099812	88.25	0	0	0	3	1	0	0	0	37	40	25	25	4	4	1	1	46	-21	0.675676	-1.68	0.16	675.66614	1.780932	673.88525	78.696106	71.162086	88.814957	0	7.938765	11.360349	0	0	35.550434	382.14346	38.427902	24.717337	35.550434	0	0	30.189354	48.544914	237.25003	187.62662	32.52729	7.98017	8.188327	0	24.663788	1,043	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." }
Clc1cc2CC(N=C(NC(Cc3cscc3CCC3CC3)C(=O)[O-])c2cc1)(C)C	BACE_1046	null	6.244125	429.9827	5.6775	1	0	8	29	0	1	4	92.760002	64.528999	112.3445	51.591	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	2	5	0	0	5	2	0	2	5	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	9.1643	14.3017	0	0	17.822001	3.2024	0	1.4567	11.9426	0	1.1133	0	0	0	5.5135	0	0	7.3445	0	0	0	0	0	0	0	14.9569	20.2108	0	0	2.8435	0	0	7.8806	0	0	4.5821	2.8603	0	0	3.5644	1.6012	0	0.7284	2.3885	0	1.1133	0	0	0	5.5135	0	0	7.3445	0	0	0	0	0	0	0	14.9569	20.2108	0	0	2.8435	0	0	7.8806	0	0	158	331.04938	185	336.11111	43	20.977865	1.901639	2.061378	0.218333	2,287	5.633005	27.338659	24	2.839728	0.225332	803.67902	113.57575	146.20004	61.333332	10,025	13,879.333	24.511295	11	10,562	19,762.037	157.72414	110	1,384	119	29.589201	4.967951	2.772281	682	313	10.793103	1.552913	16.834015	10.20579	8.875486	5.813464	4.11044	2.80165	0.580483	0.318931	0.18884	0.100232	0.056307	0.031129	1,944.4952	166.26204	4.68343	525	0.956793	8	3.611111	2.291667	1.883889	1.378333	0.903764	0.495642	0.412691	0.23689	0.112027	0.25	0.082071	0.053295	0.043811	0.029964	0.018828	0.013396	0.012506	0.007642	0.00659	0.511512	9,513	67.154922	113.57575	92.94606	14.361111	2	16	12	0	12	0	0	2	12	0	18	0	0	0	11	0	0	0	0	0	0	0	1,929.0253	1,953.7643	1,928.8538	2,312.575	2,396.313	1.637874	1.620016	1.637915	1.360374	1.310347	14	7	1	1.38274	21.449202	14.593139	14.49569	11.070617	8.819616	7.339547	20.595648	13.804463	13.62199	9.658598	8.132699	6.020229	0.710195	0.431389	0.28983	0.175611	0.111407	0.071669	4.018991	259.49844	23.125431	11.197219	10.889549	8.928983	0.598071	0.330769	0.175705	0.107771	64.027779	1	0	1	2	0	0	0	0	29	32	18	20	4	2	0.5	2	38	-18	0.62069	-2	0.111111	491.21674	44.687962	446.52878	61.888519	18.687643	62.491962	34.308605	17.645584	1.91697	0	0	0	294.27744	43.075066	16.485821	0	15.935058	0	44.385799	76.002914	212.46591	65.778908	17.087252	0	0	0	0	1,046	None	{ "generated_text": "The molecule is the monocarboxylic acid anion formed by deprotonating tert-butylcyclohexanecarboxylic acid at the 1,3-position. It is a conjugate base of a tert-butylcyclohexanecarboxylic acid." }
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)CC)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_1047	null	6.236572	536.76837	4.1475	3	4	13	39	0	4	3	95.040001	83.25	156.5766	69.632004	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	5	8	0	0	9	5	0	2	3	0	1	0	0	1	2	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	0	0	0	0	25.4044	25.320999	0	0	38.186699	10.3756	0	4.2317	9.7254	0	1.7632	0	0	5.4533	13.5558	0	0	0	0	0	0	18.6127	37.654499	0	0	0	0	0	0	0	0	0	0	0	0	5.0809	3.1651	0	0	4.243	2.0751	0	2.1159	3.2418	0	1.7632	0	0	5.4533	6.7779	0	0	0	0	0	0	18.6127	18.827299	0	0	0	0	0	0	0	0	0	0	0	0	194	397	220	390	58	26.235361	1.80695	1.959524	0.195234	5,652	7.627531	35.472954	22	3.267371	0.227102	33,813.785	164.60529	220.27928	82.5	23,319	33,037	50.60355	12	23,555	46,968	289.84616	195	3,699	212	39.24131	6.530847	2.011937	1,172	568	14.564102	2.219592	24.580818	14.824986	12.18426	8.344782	5.749282	3.536485	0.630277	0.361585	0.217576	0.124549	0.072776	0.044206	5,116.6665	222.26031	6.340886	216	1.084755	9.5	4.666667	2.6875	2.133333	1.534722	0.817143	0.633681	0.555052	0.425	0.297521	0.231707	0.083333	0.046336	0.038095	0.026461	0.014592	0.011735	0.010279	0.00787	0.005722	0.470409	31,145	89.335922	164.60529	114.52853	20.75	20	51	0	0	0	0	0	24	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5,083.2856	5,087.6807	5,083.9775	6,135.002	6,418.7832	1.717547	1.716035	1.717311	1.422358	1.359428	19	10	0.9	1.551178	28.415638	18.584557	16.987453	13.07428	9.909591	6.498563	28.415638	18.584557	16.987453	13.07428	9.909591	6.498563	0.728606	0.453282	0.303347	0.195139	0.125438	0.081232	4.761262	359.20422	33.501488	16.588648	14.639714	14.249856	0.579029	0.326819	0.16056	0.08896	83.25	0	0	0	3	0	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	795.06024	1.780932	793.2793	102.4262	88.607124	104.76085	0	7.938765	0	0	0	0	491.3273	18.41943	49.434673	0	0	0	104.00652	48.897327	340.15289	151.64662	33.690342	0	24.148668	0	24.663788	1,047	None	{ "generated_text": "The molecule is a primary ammonium ion that is the conjugate acid of eprazinone, obtained from the protonation of the primary amino group. It is the major species at pH 7.3. It is a conjugate acid of an eprazinone." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCC1	BACE_1048	null	6.236572	445.522	2.8147	3	3	9	32	0	3	4	75.169998	77.250999	113.3982	53.195999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	6	0	0	7	3	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	2	0	0	0	0	0	0	0	3.7337	16.801901	0	0	25.034	4.0388	0	1.2762	8.9476	0	1.9708	0	0	5.3297	5.6052	0	0	0	0	0	0	17.2264	15.9795	9.0275	0	0	0	33.945099	0	0	0	0	0	0	0	3.7337	2.8003	0	0	3.5763	1.3463	0	1.2762	1.7895	0	1.9708	0	0	5.3297	5.6052	0	0	0	0	0	0	17.2264	15.9795	9.0275	0	0	0	16.9725	0	0	0	0	0	0	0	170	451	199	404	46	23.057306	1.910448	2.055545	0.208255	3,202	6.455645	30.027195	24	2.914717	0.235551	1,432.4849	127.10817	168.99586	71	13,851	23,004	32.125	11	14,507	39,438	200.125	144	1,796	124	47.846539	5.58197	2.341959	828	385	12.03125	1.783203	18.32024	11.311095	9.079275	6.492064	4.394231	3.141029	0.572508	0.323174	0.181586	0.104711	0.05859	0.035292	2,836.3333	220.76921	5.911754	540	0.969522	8.5	3.444444	2.381944	1.498333	1.242778	0.761723	0.568559	0.40266	0.251551	0.22253	0.242857	0.073286	0.051781	0.031879	0.026442	0.016559	0.013222	0.010325	0.008115	0.006743	0.474467	15,251	73.284111	127.10817	96.687874	18	4	30	0	28	0	0	0	26	0	58	0	0	0	0	0	0	4	0	0	0	0	0	2,754.9346	2,758.1965	2,753.1682	3,436.3367	3,626.8076	1.499818	1.498213	1.500442	1.219749	1.160552	15	8	0.875	1.299401	22.716969	15.342975	14.455284	11.035645	8.710363	6.540178	22.716969	15.342975	14.455284	10.557092	8.710363	5.944429	0.709905	0.438371	0.289106	0.178934	0.116138	0.072493	4.317814	287.75159	24.989616	12.546459	12.250978	9.79785	0.586818	0.329337	0.179738	0.101109	78.75	1	0	1	2	0	0	0	0	32	35	20	20	4	4	1	1	36	-16	0.625	-1.6	0.2	555.42914	6.230293	549.19885	51.673473	71.162086	78.810722	4.449362	7.938765	11.360349	0	0	35.550434	294.48395	28.423664	24.717337	35.550434	0	0	25.739992	44.095551	190.99213	141.77562	23.302103	7.98017	8.188327	0	24.663788	1,048	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." }
IC1=CN=C(NC1=O)C(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)Cc1ccccc1	BACE_1052	null	6.229148	532.80438	4.8228	3	1	5	30	0	1	4	70.139999	65.150002	126.9383	58.963001	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	1	2	2	0	0	9	1	0	2	6	0	1	0	0	0	1	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	1	9.2999	4.9267	0	0	31.768	1.1876	0	2.8601	12.4142	0	1.1984	0	0	0	6.0295	4.6663	0	7.5399	6.2445	0	0	0	14.6117	0	0	0	0	0	0	0	0	0	7.9262	0	2.605	4.6499	2.4634	0	0	3.5298	1.1876	0	1.43	2.069	0	1.1984	0	0	0	6.0295	4.6663	0	7.5399	6.2445	0	0	0	14.6117	0	0	0	0	0	0	0	0	0	7.9262	0	2.605	162	362.62915	189	389.73334	48	21.671013	1.904762	2.059302	0.214813	2,353	5.409195	27.694756	24	2.560103	0.205159	633.30798	122.00061	151.10605	62.733334	10,199	15,124.355	24.684444	11	10,619	22,905.475	156.86667	105	1,556	106	25.487827	5.25213	1.806892	617	287	9.566667	1.224444	16.746321	9.74476	8.083238	5.059104	3.719205	2.190445	0.558211	0.295296	0.168401	0.084318	0.04649	0.025178	1,871.0238	154.8934	3.472204	1,260	0.885887	8	3.555556	2.25	2.173333	1.256944	0.852245	0.753472	0.595364	0.401875	0.160698	0.242424	0.074074	0.046875	0.049394	0.027325	0.016389	0.014774	0.01215	0.010861	0.008458	0.494267	9,141	71.409622	122.00061	104.79881	14.406667	20	18	0	0	30	0	20	0	0	0	11	0	3	0	0	0	0	0	0	0	0	12	1,834.2981	1,874.3679	1,833.6553	2,328.1582	2,442.8401	1.883449	1.85416	1.883819	1.478904	1.40564	12	6	1	1.485494	23.302753	15.459164	15.458541	12.358951	9.716989	6.997154	21.302753	14.304463	13.93792	10.810196	9.028156	6.188563	0.710092	0.433469	0.290373	0.18017	0.112852	0.071133	3.976611	278.28629	24.633339	10.842207	10.131585	8.902659	0.594643	0.32931	0.173478	0.105121	65.147781	0	0	0	4	0	0	0	0	30	33	22	23	4	3	0.75	1.333333	43	-20	0.733333	-1.818182	0.136364	482.5065	7.330051	475.17645	29.260067	77.071732	71.038506	18.251945	17.356876	0.154684	0	0	0	269.37268	5.773128	34.424156	9.441768	0	0	78.387062	87.229103	124.77083	101.12318	24.417303	10.035862	0	6.904104	0	1,052	None	{ "generated_text": "The molecule is a member of the class of pyrimidopyridazines that is 6-chloro-4-(1H-pyrazol-1-yl)pyrimido[2,3-d]pyrimidin-7-one carrying additional methyl, acetyl and cyclopropyl substituents at positions 5, 6 and 8 respectively. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrimidopyridazine, a member of cyclopropanes, an aromatic ether, a cyclic ketone, a conazole fungicide and a triazole fungicide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2	BACE_1053	null	6.221849	661.80103	3.7156	4	4	13	48	1	6	5	115.35	116.918	178.58031	81.202003	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	3	8	0	0	12	5	0	3	6	0	1	0	0	1	2	0	0	0	0	1	0	1	3	0	0	0	0	2	0	0	0	0	0	0	0	14.0698	21.542801	0	0	44.2243	7.1805	0	4.8903	11.8492	0	0.7372	0	0	5.1172	12.7102	0	0	0	0	4.3236	0	18.9384	58.493999	0	0	0	0	36.734798	0	0	0	0	0	0	0	4.6899	2.6928	0	0	3.6854	1.4361	0	1.6301	1.9749	0	0.7372	0	0	5.1172	6.3551	0	0	0	0	4.3236	0	18.9384	19.497999	0	0	0	0	18.367399	0	0	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	0	42	0	80	0	0	0	0	0	0	4	0	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	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	1,053	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." }
Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1	BACE_1054	null	6.221849	490.45459	4.0317	1	1	4	32	0	4	5	36.919998	62.917	131.49271	62.148998	0	1	0	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	5	0	0	14	4	0	1	4	0	0	0	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	15.1944	0	0	55.6675	8.0116	0	2.1476	11.4486	0	0	0	0	5.0645	0	0	0	0	0	4.6395	0	0	19.2384	0	0	0	0	0	0	0	0	0	0	5	0	0	3.0389	0	0	3.9763	2.0029	0	2.1476	2.8622	0	0	0	0	5.0645	0	0	0	0	0	4.6395	0	0	19.2384	0	0	0	0	0	0	0	0	0	0	5	0	172	332.06723	206	360.03705	53	24.849066	2.086957	2.173923	0.200606	2,835	5.715726	29.375582	25	2.853024	0.205541	34.278275	134.7361	165.01796	65.75	12,638	17,516.555	30.511719	10	13,609	25,899.777	177.1875	121	1,798	128	20.588259	7.012939	1.347345	763	345	10.78125	1.558594	18.238615	11.685629	9.084677	7.289661	5.252711	3.500132	0.569957	0.324601	0.181694	0.104138	0.058363	0.034315	2,212.5	226.34991	3.903173	6,480	0.973802	4	3.777778	1.993056	1.577778	1.378889	0.79102	0.459219	0.318476	0.225316	0.122543	0.111111	0.075556	0.037605	0.029218	0.024623	0.014925	0.009372	0.007077	0.00609	0.004539	0.315576	11,811	77.963646	134.7361	104.30846	14.625	4	6	0	0	0	11	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	2,439.4631	2,462.0906	2,439.0388	2,805.7725	2,896.3701	1.495272	1.485036	1.495414	1.290905	1.247659	14	7	1	1.302263	22.915638	16.297697	14.481929	12.987621	10.700608	7.513555	21.915638	15.720346	13.740347	12.270794	10.082623	6.626341	0.684864	0.436676	0.274807	0.175297	0.112029	0.068313	4.244546	311.58438	24.47278	11.675921	9.754492	8.929445	0.575335	0.350228	0.200016	0.112018	62.916668	0	0	1	4	0	0	0	0	32	36	29	29	5	5	1	1	53	-24	0.90625	-1.655173	0.172414	539.74158	1.780932	537.96069	26.012583	120.11996	50.582294	0	7.938765	0.383005	0	0	0	334.70499	1.780932	17.938335	0.704958	0	0	142.17058	23.725449	105.78133	214.99606	0	0	7.98017	0	24.663788	1,054	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." }
Clc1cc(ccc1)-c1cc2c(OC(CC23N=C(N)N(CC(F)(F)F)C3=O)(C)C)cc1	BACE_1055	null	6.218963	437.84271	4.4194	3	0	3	30	0	1	4	67.919998	84.029999	106.129	47.645	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	1	0	0	2	2	0	0	7	0	0	2	5	0	3	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	3	0	0	0	0	1	0	0	8.4309	1.4738	0	0	22.357	0	0	0.9032	8.2771	0	-4.0336	0	9.0451	0	0	0	0	6.1953	0	1.8099	0	0	16.3908	8.6661	0	0	0	46.619999	0	0	0	0	7.4805	0	0	4.2155	0.7369	0	0	3.1939	0	0	0.4516	1.6554	0	-1.3445	0	9.0451	0	0	0	0	6.1953	0	1.8099	0	0	16.3908	8.6661	0	0	0	15.54	0	0	0	0	7.4805	0	0	172	511.60495	207	480.11111	54	20.572401	1.773399	1.985254	0.220474	2,232	5.131034	27.362152	29	2.651933	0.19683	10,714.754	127.21656	149.41672	68.333336	9,549	17,451.445	27.173334	14	9,720	31,569.555	148.8	100	1,464	110	57.916637	6.277577	5.85369	598	282	9.4	1.426667	16.255796	9.237693	8.096569	5.169201	3.988565	2.576983	0.54186	0.27993	0.152765	0.076018	0.041119	0.020951	1,637.481	135.55946	2.997466	1,050	0.83979	11	4.666667	4.048611	3.165	1.9525	0.942948	0.977466	0.493591	0.376258	0.123763	0.333333	0.08805	0.074974	0.055526	0.033093	0.021431	0.024437	0.012039	0.015677	0.007735	0.658561	8,447	74.985077	127.21656	91.379005	17.416666	6	24	0	39	27	0	0	5	0	39	17	0	0	0	0	0	6	36	0	0	0	0	1,796.0984	1,811.6973	1,792.9304	2,342.5056	2,492.8032	1.981613	1.96915	1.983984	1.559033	1.476412	12	6	1	1.600099	22.396976	14.189908	15.55681	11.130748	10.000007	7.9933	21.896976	13.901233	15.148561	10.868559	9.74657	7.57924	0.729899	0.421249	0.285822	0.159832	0.10048	0.064231	3.754963	295.55237	23.438017	8.248676	7.404666	6.44442	0.618016	0.333528	0.18997	0.121573	84.027779	0	0	1	3	0	0	0	0	30	33	20	22	4	2	0.5	2	42	-20	0.666667	-2	0.1	450.14728	0	450.14728	44.822487	49.363106	45.990231	9.751966	70.321144	6.982158	0	0	0	222.91618	9.751966	30.791382	9.706819	54.502674	0	52.647068	58.844093	96.672119	97.43972	26.533094	3.556777	7.98017	0	1.721394	1,055	2'-amino-6-(3-chlorophenyl)-2,2-dimethyl-3'-(2,2,2-trifluoroethyl)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 2,4-difluorophenyl group and at position 6 by a cyclohexyl group. It is a potent inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an azabicycloalkane, a member of piperidines, a tertiary amino compound and an organofluorine compound." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C	BACE_1056	null	6.21467	445.56509	3.3656	2	3	9	32	2	2	3	65.940002	78.167999	120.7992	55.167999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	5	0	0	7	2	0	1	5	0	2	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.201401	14.7325	0	0	26.0669	2.3543	0	1.315	9.53	0	3.6993	0	0	5.4405	5.693	0	0	0	0	0	0	17.561199	16.1957	0	0	0	0	34.306301	0	0	0	0	0	0	0	4.8003	2.9465	0	0	3.7238	1.1772	0	1.315	1.906	0	1.8496	0	0	5.4405	5.693	0	0	0	0	0	0	17.561199	16.1957	0	0	0	0	17.1532	0	0	0	0	0	0	0	168	417	194	380	48	21.265547	1.761468	1.943613	0.216851	3,109	6.268145	29.7815	23	2.843946	0.227291	9,704.415	127.95222	168.06781	70	12,936	20,945	30.5625	12	13,014	33,192	194.3125	139	1,770	110	45.09705	5.607863	2.338168	754	363	11.34375	1.65625	19.420427	11.339794	10.136509	6.000123	4.597575	2.932635	0.606888	0.333523	0.20273	0.105265	0.062129	0.037122	2,789	146.86282	5.633584	144	1.00057	10.5	4	2.875	1.884445	1.625	0.877551	0.748264	0.452507	0.328125	0.260484	0.308824	0.083333	0.059896	0.039259	0.033854	0.017909	0.017401	0.011313	0.009375	0.007893	0.581164	14,264	73.266663	127.95222	93.612694	18	4	14	0	28	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	2,695.0178	2,698.1489	2,693.1885	3,271.7498	3,441.2183	1.823233	1.821302	1.824051	1.514615	1.44497	14	7	1	1.590453	23.518297	14.981819	15.067169	10.17267	8.736777	5.867574	23.518297	14.981819	15.067169	10.17267	8.273389	5.867574	0.734947	0.440642	0.301343	0.178468	0.118191	0.074273	4.113893	284.71906	26.486465	12.027878	11.248929	9.955499	0.598239	0.322828	0.165829	0.091817	78.166664	0	1	0	2	0	0	0	0	32	34	16	16	3	3	1	1	29	-13	0.5	-1.625	0.1875	600.64093	1.780932	598.85999	75.057495	63.613689	68.80648	0	7.938765	11.360349	0	0	35.550434	338.31369	18.41943	24.717337	35.550434	0	0	56.657166	32.09779	260.85696	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,056	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." }
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O	BACE_1057	null	6.21467	481.46609	3.2199	2	2	6	29	0	4	3	79.360001	65.584	119.6022	54.872002	1	1	0	0	1	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	3	4	0	0	8	3	0	0	4	0	1	0	0	1	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	1	0	1	0	15.1238	9.4507	0	0	31.820801	4.4533	0	0	11.0949	0	1.8384	0	0	5.0658	0	0	0	0	0	0	0	17.2967	34.709499	0	0	0	0	0	0	0	0	-2.2196	0	4	0	5.0413	2.3627	0	0	3.9776	1.4844	0	0	2.7737	0	1.8384	0	0	5.0658	0	0	0	0	0	0	0	17.2967	17.3547	0	0	0	0	0	0	0	0	-2.2196	0	4	0	154	304.09088	176	245.49858	44	19.473787	1.77551	1.95719	0.226608	2,406	5.926108	27.537294	22	2.901807	0.239538	3,300.3975	111.60667	147.68721	59.916668	10,123	13,971.438	27.381689	11	10,253	19,449.908	165.93103	117	1,419	105	35.985195	5.64174	4.904941	669	320	11.034483	1.831153	17.605412	10.757366	10.004027	6.341661	4.780804	2.954831	0.607083	0.347012	0.217479	0.119654	0.071355	0.042824	1,996.6666	115.66169	4.971722	216	1.041035	9.5	3.555556	2.6875	2.097778	1.104167	0.755102	0.605903	0.443941	0.316875	0.128048	0.306452	0.077295	0.06108	0.052444	0.028312	0.019871	0.015945	0.013057	0.011736	0.005335	0.586191	10,661	65.987938	111.60667	100.13434	14.652778	0	11	3	0	0	8	0	12	6	0	0	23	0	0	0	7	0	0	0	0	0	0	1,998.9131	2,075.041	1,998.4644	2,367.8926	2,397.3137	1.850175	1.782199	1.850433	1.559287	1.538532	14	7	1	1.549031	22.483841	14.963529	16.100901	11.090182	9.481473	6.69185	21.233841	13.532625	13.998174	9.75103	7.913986	5.434379	0.732201	0.436536	0.304308	0.183982	0.118119	0.078759	3.905012	249.00159	24.912706	10.475119	10.627492	8.998743	0.604064	0.319875	0.159608	0.092812	65.138885	0	0	0	3	0	0	0	0	29	31	18	18	3	3	1	1	33	-15	0.62069	-1.666667	0.166667	535.84998	1.780932	534.06903	49.186646	75.817322	66.647545	0	7.938765	0.383005	0	0	0	335.87671	18.41943	0	33.795429	0	0	104.44776	27.648426	155.02644	152.91364	10.746737	0	8.188327	0	24.663788	1,057	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of tilorone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tilorone." }
Clc1cc2CC(N=C(NC(Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C	BACE_1058	null	6.21467	403.9455	4.3291	1	0	7	27	0	1	3	92.760002	63.695999	107.9087	48.695	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	3	4	0	0	5	1	0	2	5	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	13.7489	10.1307	0	0	17.4452	0.3032	0	1.3498	11.5536	0	1.0887	0	0	0	5.4216	0	0	7.2669	0	0	0	0	0	0	0	14.7323	19.920099	0	0	2.741	0	0	7.8196	0	0	4.583	2.5327	0	0	3.489	0.3032	0	0.6749	2.3107	0	1.0887	0	0	0	5.4216	0	0	7.2669	0	0	0	0	0	0	0	14.7323	19.920099	0	0	2.741	0	0	7.8196	0	0	142	315.04938	165	316.11111	41	18.492958	1.810056	1.983622	0.23254	1,830	5.213675	25.470007	20	2.607696	0.222751	952.19324	103.08121	132.05713	57.333332	7,707	11,099.556	20.90535	10	7,738	15,603.593	135.55556	95	1,095	106	28.944714	4.849721	2.786813	569	271	10.037037	1.300412	15.842452	9.188151	7.643435	4.731839	3.377922	2.185665	0.586757	0.316833	0.181987	0.090997	0.051181	0.027321	1,539.3715	95.546425	4.155934	175	0.950498	7.5	3.333333	2.319444	1.928889	1.371667	0.929841	0.505208	0.363308	0.192199	0.128556	0.258621	0.079365	0.056572	0.047046	0.032659	0.022139	0.014435	0.012528	0.007688	0.009889	0.531052	7,028	61.753803	103.08121	86.840225	13.861111	2	16	12	0	12	0	0	2	12	0	18	0	0	0	11	0	0	0	0	0	0	0	1,514.3789	1,537.3347	1,514.2094	1,855.1196	1,928.5723	2.010816	1.985824	2.010891	1.634843	1.568947	13	7	0.857143	1.668113	20.457638	13.5755	13.263639	10.005338	8.0984	6.727923	19.604084	12.786825	12.389939	9.168234	7.411483	5.461437	0.726077	0.440925	0.294999	0.176312	0.112295	0.072819	3.689742	231.79292	22.636854	9.841921	9.537042	8.251486	0.588051	0.326065	0.179255	0.109999	61.694443	0	0	1	2	0	0	0	0	27	29	15	17	3	1	0.333333	3	33	-16	0.555556	-2.133333	0.066667	472.11584	40.238602	431.87726	69.151886	18.687643	62.491962	29.859243	17.645584	1.91697	0	0	0	272.36255	43.075066	16.485821	0	15.935058	0	50.242161	72.960556	190.55103	65.778908	17.087252	0	0	0	0	1,058	None	{ "generated_text": "The molecule is the monocarboxylic acid anion formed by deprotonating tert-butylamine at the carboxyl proton. It is a conjugate base of a tert-butylamine." }
O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C#N	BACE_1059	null	6.200659	411.45581	3.0821	5	0	4	31	0	1	4	104.6	73.252998	117.1565	54.740002	1	0	0	0	1	0	1	1	1	0	1	0	1	0	0	0	1	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	3	0	0	0	10	0	1	2	7	0	1	0	1	0	0	0	1	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	11.4272	0	0	0	32.376301	0	3.1201	2.0592	12.8195	0	-0.4494	0	9.4059	0	0	0	11.2607	6.4779	5.6455	2.8087	0	0	16.6604	7.8476	0	0	0	0	0	0	0	0	0	0	0	3.8091	0	0	0	3.2376	0	3.1201	1.0296	1.8314	0	-0.4494	0	9.4059	0	0	0	11.2607	6.4779	5.6455	2.8087	0	0	16.6604	7.8476	0	0	0	0	0	0	0	0	0	0	0	168	450	207	473	59	22.076477	1.869347	2.038358	0.212831	2,424	5.212903	28.115175	25	2.683856	0.191965	1,672.5809	132.4538	155.95532	66.5	10,370	17,745	27.223724	12	10,609	30,690	156.3871	103	1,655	128	33.877087	6.529358	2.610308	652	306	9.870968	1.367326	17.456203	9.656901	7.342849	5.583006	3.815301	2.288618	0.563103	0.284027	0.146857	0.07648	0.040588	0.020434	1,856.4	148.94722	3.095171	1,080	0.85208	7	5.333334	3.548611	2.237778	1.764445	1.336327	0.869863	0.478742	0.262816	0.131925	0.205882	0.106667	0.060146	0.038582	0.030421	0.024297	0.017056	0.011134	0.009063	0.008795	0.503248	9,180	76.902245	132.4538	93.34037	16.25	60	68	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,878.5834	1,879.4889	1,878.7697	2,170.8918	2,242.3015	2.061623	2.060717	2.061446	1.823898	1.774594	13	7	0.857143	1.60923	22.172998	14.917088	13.337409	12.428835	10.006147	6.984083	22.172998	14.917088	13.337409	12.428835	10.006147	6.784099	0.715258	0.438738	0.266748	0.170258	0.106448	0.063403	3.880019	304.97034	24.134949	10.092	6.756679	7.857093	0.58827	0.377648	0.206574	0.11416	73.25	0	0	1	3	0	0	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	477.33093	0	477.33093	48.332359	62.533512	94.403648	31.595757	41.308033	5.065188	0	0	0	194.09244	9.751966	40.23315	9.706819	18.7297	0	34.319988	52.279442	116.51247	164.47377	20.071724	3.271739	7.98017	0	0	1,059	4-[2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-5-oxoimidazol-4-yl]-2-pyridin-3-ylbenzonitrile	{ "generated_text": "The molecule is a pyrazole that is 1H-pyrazole bearing a 3,5-dimethyl-2-oxo-4-(4-cyanophenyl)-4-methylhexa-1,3-dien-1-yl group at position 3. It is a nitrile, a member of pyrazoles, a nitrile and a member of guanidines." }
o1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_1060	null	6.200659	332.3559	1.4726	4	0	3	25	0	1	4	84.720001	57.751999	90.558403	44.289001	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	11	0	0	2	4	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	3.6271	0	0	0	34.5438	0	0	2.0104	7.6289	0	-0.3894	0	9.1324	0	0	0	0	6.2213	5.5038	2.7417	0	0	15.9161	0	6.7578	0	0	0	0	0	0	0	0	0	0	3.6271	0	0	0	3.1403	0	0	1.0052	1.9072	0	-0.3894	0	9.1324	0	0	0	0	6.2213	5.5038	2.7417	0	0	15.9161	0	6.7578	0	0	0	0	0	0	0	0	0	0	138	368	170	392	44	18.780642	1.986755	2.119596	0.230752	1,335	4.45	23.384176	22	2.392629	0.203128	66.143784	97.394447	116.27853	54	5,934	10,182	17.455999	9	6,202	17,919	106.8	70	920	76	24.767046	6.128798	2.456826	432	198	7.92	1.0624	13.586341	7.79831	5.873301	4.472998	2.872623	1.869369	0.543454	0.278511	0.143251	0.07455	0.038819	0.019887	1,027.2	101.1135	2.794738	900	0.835533	5	4	2.701389	1.518889	1.042222	0.705351	0.410608	0.147416	0.070015	0.004691	0.178571	0.097561	0.061395	0.033753	0.02316	0.019064	0.014665	0.007371	0.007002	0.002346	0.442542	4,381	60.076046	97.394447	76.124123	13	24	49	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,044.0952	1,044.6461	1,044.1919	1,193.068	1,231.5724	2.009465	2.008479	2.009295	1.785206	1.736388	10	5	1	1.585498	17.440947	12.125864	10.944652	10.116127	7.685167	6.024664	17.440947	12.125864	10.944652	10.116127	7.685167	5.333098	0.697638	0.433067	0.266943	0.168602	0.103854	0.063489	3.52902	226.90195	18.367348	7.552647	6	5.548884	0.588264	0.371551	0.211817	0.120707	57.75	0	0	2	2	0	0	0	0	25	28	22	22	4	4	1	1	40	-18	0.88	-1.636364	0.181818	367.76639	0	367.76639	25.618038	53.953518	98.480621	53.216599	18.911983	0	0	0	0	117.58562	8.761539	40.23315	9.706819	0.447259	0	25.739992	41.568829	68.990173	119.47068	41.596039	3.271739	7.98017	0	0	1,060	2-amino-5-[3-(furan-3-yl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a member of pyrazoles and a secondary amino compound. It derives from an antipyrine." }
Clc1cc2CC(N=C(NC(Cc3cscc3CC)C(=O)[O-])c2cc1)(C)C	BACE_1061	null	6.200659	389.91891	3.8729	1	0	6	26	0	1	3	92.760002	62.195999	103.3077	46.860001	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	3	3	0	0	5	1	0	2	5	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	13.4971	6.936	0	0	17.1588	0.2677	0	1.276	11.2649	0	1.0741	0	0	0	5.3501	0	0	7.2063	0	0	0	0	0	0	0	14.5392	19.667	0	0	2.6643	0	0	7.7721	0	0	4.499	2.312	0	0	3.4318	0.2677	0	0.638	2.253	0	1.0741	0	0	0	5.3501	0	0	7.2063	0	0	0	0	0	0	0	14.5392	19.667	0	0	2.6643	0	0	7.7721	0	0	138	311.04938	161	312.11111	40	17.799812	1.803468	1.982995	0.237024	1,629	5.012308	24.588491	20	2.578853	0.221869	803.84326	98.183479	125.14502	55.333332	6,897	10,084.111	19.360947	10	6,935	14,415.148	125.30769	88	970	87	28.348303	4.78018	2.791809	513	244	9.384615	1.230769	15.135345	8.688151	7.246989	4.593402	3.199498	2.013616	0.582129	0.310291	0.176756	0.090067	0.049992	0.026151	1,355.1428	87.229691	3.929042	175	0.930873	7.5	3.333333	2.319444	1.928889	1.291667	0.929841	0.442708	0.363308	0.192199	0.087234	0.267857	0.081301	0.057986	0.049459	0.03312	0.022679	0.013415	0.013973	0.008356	0.008723	0.548147	6,014	59.452866	98.183479	83.840225	13.361111	2	16	12	0	12	0	0	2	12	0	18	0	0	0	11	0	0	0	0	0	0	0	1,334.5557	1,356.6199	1,334.3871	1,653.8921	1,722.2019	2.041082	2.014146	2.041175	1.64325	1.574503	12	6	1	1.67955	19.75053	13.0755	12.883212	9.870249	7.91492	6.419088	18.896976	12.286825	12.009512	9.033145	7.19811	5.186374	0.726807	0.438815	0.292915	0.17712	0.11247	0.072033	3.594581	221.37555	21.659655	9.18324	8.89458	7.650224	0.594002	0.333471	0.178161	0.106377	60.194443	0	0	1	2	0	0	0	0	26	28	15	17	3	1	0.333333	3	33	-16	0.576923	-2.133333	0.066667	445.75159	40.238602	405.513	64.702522	18.687643	62.491962	29.859243	17.645584	1.91697	0	0	0	250.44768	43.075066	16.485821	0	15.935058	0	45.792797	72.960556	168.63614	65.778908	17.087252	0	0	0	0	1,061	None	{ "generated_text": "The molecule is the monocarboxylic acid anion formed by deprotonating tert-butylamine at the carboxyl proton. It is a conjugate base of a tert-butylamine." }
S1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N	BACE_1062	null	6.200659	312.4292	3.1693	3	0	3	22	0	1	3	72.910004	44.917999	92.871399	42.779999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	2	2	0	0	8	0	0	1	4	0	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	8.1041	5.0748	0	0	29.4347	0	0	2.1527	9.4117	0	0.8429	0	9.5951	0	0	0	0	6.8577	0	0	0	0	0	7.6564	0	0	0	0	3.3015	0	0	0	0	0	0	4.052	2.5374	0	0	3.6793	0	0	2.1527	2.3529	0	0.8429	0	9.5951	0	0	0	0	6.8577	0	0	0	0	0	7.6564	0	0	0	0	3.3015	0	0	0	0	0	0	116	248.44444	136	266	35	15.890269	1.927007	2.059133	0.250862	1,054	4.56277	21.386803	17	2.533771	0.242424	50.049976	76.877853	99.971756	46	4,566	6,711.3335	15.256198	7	4,638	9,779.667	95.818184	70	568	68	12.522044	1.954868	1.544435	404	190	8.636364	1.305785	12.874076	7.337349	5.497247	3.899545	2.654357	1.408042	0.585185	0.305723	0.161684	0.088626	0.047399	0.025601	802.16669	60.625446	3.372202	216	0.917169	5.5	2.888889	1.5625	1.115556	0.847222	0.326531	0.28125	0.171832	0.08	0.049485	0.229167	0.084967	0.044643	0.035986	0.030258	0.013605	0.014063	0.010739	0.007273	0.008247	0.470701	3,663	48.81876	76.877853	69.67852	10.944445	2	18	6	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	786.04169	816.88354	786.10846	956.56793	972.7113	2.159893	2.079258	2.159755	1.825834	1.807951	11	6	0.833333	1.610223	15.932693	11.03108	10.385738	8.719856	7.441732	4.517608	15.57914	10.604303	9.680123	8.027343	6.645561	4.071649	0.708143	0.441846	0.284709	0.18244	0.118671	0.07403	3.357066	174.09636	17.327156	7.591157	6.502579	5.97878	0.581764	0.343109	0.182563	0.099343	44.916668	0	0	0	3	0	0	0	0	22	24	18	18	3	3	1	1	33	-15	0.818182	-1.666667	0.166667	376.1748	0	376.1748	43.001213	68.639977	27.411821	2.750695	16.265728	5.065188	0	0	0	213.04019	9.751966	22.559864	0	0	17.368519	42.899986	42.604626	96.544533	131.37486	13.070454	0	0	0	0	1,062	2-[3-(3-methoxyphenyl)phenyl]-2-methyl-5,6-dihydro-1,3-thiazin-4-amine	{ "generated_text": "The molecule is a member of the class of thiopyridines that is 2-amino-4-(trimethylsilyl)pyridine in which the amino hydrogen is replaced by a 3-(4-amino-3-methyl-2-furyl)propyl group. It is an aminopyridine, an ether and a member of thiopyridines." }
s1c2c(nc1C)C(=NC2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N	BACE_1063	null	6.200659	413.4949	2.981	5	0	4	30	0	1	5	114.52	63.585999	117.7388	56.632999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	2	0	0	0	11	0	0	1	8	0	1	0	1	0	0	0	0	1	3	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	7.488	0	0	0	36.805698	0	0	1.3854	15.6997	0	0.0654	0	9.3798	0	0	0	0	6.5746	16.996099	0	0	0	0	7.6156	0	0	0	0	0	2.5315	0	0	0	0	0	3.744	0	0	0	3.346	0	0	1.3854	1.9625	0	0.0654	0	9.3798	0	0	0	0	6.5746	5.6654	0	0	0	0	7.6156	0	0	0	0	0	2.5315	0	0	0	0	0	168	406.44446	207	443.33334	54	23.057306	2.033898	2.156695	0.208255	2,224	5.112644	27.422222	27	2.651307	0.195145	95.236549	127.10095	149.27208	63.5	9,902	15,822.667	26.200001	11	10,530	26,522	148.26666	95	1,598	128	21.071604	2.364676	2.010653	647	293	9.766666	1.315556	16.533554	9.456603	7.054528	5.275526	3.68934	2.388918	0.551118	0.278135	0.141091	0.072267	0.038034	0.018663	1,651.4584	179.53883	2.969337	5,184	0.834406	6.5	4.222222	2.923611	1.838333	1.501111	0.970794	0.619827	0.376464	0.221265	0.098867	0.191176	0.084444	0.054141	0.033424	0.026335	0.019035	0.013774	0.009907	0.008195	0.007062	0.440432	8,318	75.052841	127.10095	94.955818	14.694445	60	44	25	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	1,668.6666	1,712.5599	1,668.7834	1,943.724	1,975.9382	1.866056	1.818279	1.865952	1.63605	1.618161	13	7	0.857143	1.411177	21.07052	15.021607	13.974527	12.672841	10.651738	8.783077	20.716969	14.613358	13.288301	11.919962	9.913401	7.30378	0.690566	0.429805	0.265766	0.163287	0.1022	0.061896	3.955803	299.39682	22.300041	9.395697	7.5202	6.984148	0.585617	0.361417	0.209661	0.126924	63.583332	0	0	2	3	0	0	0	0	30	34	26	27	5	4	0.8	1.25	50	-23	0.866667	-1.769231	0.153846	432.38068	0	432.38068	35.567368	62.533512	91.521729	31.595757	18.911983	18.328981	6.14439	0	0	167.77696	9.751966	12.853045	38.03212	0	15.935058	42.899986	43.009518	69.366081	150.79086	49.742043	0	0	0	0	1,063	6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine	{ "generated_text": "The molecule is a member of the class of thienotriazolodiazepines that is 4H-thieno[3,2-b][1,4]diazepine carrying a [(4-methylpiperazin-1-yl)sulfanyl]methyl group at position 3. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a thienotriazolodiazepine, a member of piperazines and a thienotriazolodiazepine." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nccc(c1)C(C)(C)C	BACE_1064	null	6.19382	432.52661	3.1993	3	3	9	31	0	2	3	78.830002	76.167999	110.7577	52.080002	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	3	0	0	6	2	0	1	5	0	2	0	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	18.869801	8.1675	0	0	20.4284	2.2718	0	1.274	8.8761	0	3.6895	0	0	5.2734	5.5998	0	0	0	7.2269	0	0	17.2094	15.9757	0	0	0	0	33.942902	0	0	0	0	0	0	0	4.7174	2.7225	0	0	3.4047	1.1359	0	1.274	1.7752	0	1.8448	0	0	5.2734	5.5998	0	0	0	7.2269	0	0	17.2094	15.9757	0	0	0	0	16.9715	0	0	0	0	0	0	0	164	429	190	390	46	20.572401	1.754717	1.94182	0.220474	2,907	6.251613	29.11026	23	2.845033	0.234916	8,602.6289	121.38744	161.7188	68.5	12,120	20,191	29.49844	12	12,198	33,060	187.54839	134	1,660	106	46.230778	5.55578	2.34781	732	352	11.354838	1.698231	18.583183	10.699592	9.631908	5.865132	3.978164	2.572179	0.599458	0.32423	0.19657	0.102897	0.056831	0.032977	2,622.6667	142.42258	5.726643	108	0.97269	10.5	3.888889	2.854167	1.626111	1.5275	0.889206	0.621492	0.470175	0.276242	0.255588	0.318182	0.084541	0.062047	0.036136	0.033944	0.01976	0.016355	0.012373	0.008911	0.008245	0.59225	13,386	70.171349	121.38744	91.066818	17.75	14	29	0	50	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	2,499.7024	2,502.8799	2,497.9539	3,090.8721	3,264.0068	1.793879	1.791789	1.794706	1.463494	1.39072	14	7	1	1.552603	22.81119	14.481819	14.713616	10.153333	8.179536	5.625599	22.81119	14.481819	14.713616	9.674779	8.179536	5.521433	0.735845	0.438843	0.300278	0.179163	0.116851	0.07265	4.069781	270.79303	25.504347	11.841005	11.035253	9.741841	0.601408	0.322406	0.163737	0.093749	77.666664	1	0	0	2	0	0	0	0	31	33	15	15	3	3	1	1	27	-12	0.483871	-1.6	0.2	569.06006	6.230293	562.82977	66.158768	46.453693	89.010406	15.371257	5.29251	11.360349	4.988153	0	35.550434	294.87451	18.41943	34.159103	35.550434	0	0	30.917171	36.228424	247.21771	97.445267	28.290257	7.98017	8.188327	0	24.663788	1,064	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." }
O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(COC)c1cc(ccc1)C(C)(C)C)COC	BACE_1065	null	6.175223	604.79932	4.7168	5	4	10	44	0	3	4	105.66	93.084999	164.9193	78.875999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	5	8	0	0	11	3	0	1	7	0	1	0	0	1	2	0	0	0	0	0	0	1	1	3	0	0	0	0	0	0	0	0	0	0	0	24.101801	22.5707	0	0	47.151798	5.0233	0	1.4991	20.017401	0	1.9129	0	0	5.5561	12.9382	0	0	0	0	0	0	18.883301	18.975	27.979	0	0	0	0	0	0	0	0	0	0	0	4.8204	2.8213	0	0	4.2865	1.6744	0	1.4991	2.8596	0	1.9129	0	0	5.5561	6.4691	0	0	0	0	0	0	18.883301	18.975	9.3263	0	0	0	0	0	0	0	0	0	0	0	222	517	253	493	69	30.799709	1.879004	2.013739	0.180188	7,087	7.491543	38.333782	26	3.086783	0.195018	16,180.917	204.15636	253.37662	94.5	29,769	44,126	47.630165	13	30,683	66,814	322.13635	219	4,538	216	43.494736	6.714371	2.159892	1,254	597	13.568182	1.92562	26.897316	15.661425	12.741503	8.059097	5.559809	3.51434	0.611303	0.333222	0.199086	0.103322	0.057318	0.032844	5,569.4395	319.0752	5.532396	3,168	0.999665	10	4.222222	2.6875	2.355556	1.965278	1.282449	0.864583	0.797682	0.4225	0.31405	0.212766	0.065972	0.038949	0.032716	0.024877	0.01564	0.010172	0.009971	0.006036	0.005065	0.417098	37,579	106.88792	204.15636	132.72694	23.75	18	89	0	0	0	0	0	84	0	0	0	0	0	0	0	0	0	0	0	0	0	0	6,061.0537	6,066.4277	6,062.1338	7,750.9243	8,167.0303	1.689948	1.688418	1.689652	1.331078	1.264372	17	9	0.888889	1.449689	31.528522	21.155548	19.179924	14.680449	11.859303	8.599114	31.528522	21.155548	19.179924	14.680449	11.859303	8.599114	0.716557	0.450118	0.299686	0.188211	0.122261	0.080366	4.973004	450.47205	36.829334	18.518555	15.190927	15.500592	0.571834	0.320155	0.170381	0.098755	93.083336	0	0	0	3	0	0	0	1	44	47	28	30	4	2	0.5	2	58	-28	0.636364	-2	0.071429	845.17487	1.780932	843.39392	112.98285	103.47007	105.34111	9.751966	12.942568	9.749552	0	0	0	490.93674	48.179867	24.717337	6.779002	0	0	73.817162	64.933395	239.37578	301.20004	45.628696	0	15.87979	0	24.663788	1,065	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of cleomiscosin. The major species at pH 7.3. It is a conjugate acid of a cleomiscosin." }
S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_1066	null	6.173925	460.6492	3.3276	3	2	9	32	0	4	3	88.589996	71.334	127.7148	58.388	1	1	0	0	1	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	4	6	0	0	8	3	0	0	4	0	1	0	0	1	0	0	0	0	0	0	0	1	2	1	0	0	0	0	0	0	0	1	0	0	0	19.937	15.2051	0	0	33.256199	4.6543	0	0	11.6944	0	1.8599	0	0	5.1621	0	0	0	0	0	0	0	17.7628	35.6357	8.93	0	0	0	0	0	0	0	-2.2007	0	0	0	4.9842	2.5342	0	0	4.157	1.5514	0	0	2.9236	0	1.8599	0	0	5.1621	0	0	0	0	0	0	0	17.7628	17.817801	8.93	0	0	0	0	0	0	0	-2.2007	0	0	0	166	349.02368	189	286.46155	48	21.55323	1.794393	1.961165	0.215399	3,250	6.552419	30.084362	22	3.117537	0.24101	6,165.2661	126.63524	169.34843	67.166664	13,509	19,120	35.515625	11	13,608	27,103.23	203.125	144	1,892	168	39.851879	5.767658	4.952252	862	415	12.96875	2.220703	20.04991	12.26829	10.869973	6.823932	5.099025	3.222161	0.62656	0.360832	0.221836	0.119718	0.07082	0.042397	2,731.6667	143.84377	5.463257	216	1.082496	9.5	3.555556	2.6875	2.137778	1.194444	0.81551	0.664931	0.53036	0.4025	0.181716	0.279412	0.072562	0.05599	0.047506	0.026543	0.018965	0.015464	0.013259	0.011181	0.005679	0.540882	15,915	72.852371	126.63524	101.89904	17.027779	0	19	3	0	0	0	0	35	13	0	0	0	0	0	0	0	0	0	0	0	0	0	2,723.7246	2,788.5898	2,724.0359	3,370.9749	3,459.5195	1.820648	1.772626	1.820458	1.485254	1.451226	17	9	0.888889	1.53185	23.60516	15.924184	16.187487	11.378144	9.541586	7.005503	23.35516	15.07063	14.901256	10.56337	8.511557	6.079959	0.729849	0.443254	0.304107	0.185322	0.118216	0.079999	4.185672	280.86111	27.093573	11.959137	11.666436	10.125492	0.590141	0.315639	0.160388	0.09557	70.888885	0	0	0	3	0	0	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	617.948	1.780932	616.16705	70.779007	75.817322	66.647545	9.751966	7.938765	5.065188	0	0	0	381.94818	28.171394	0	33.795429	0	0	84.122887	32.09779	209.43065	186.73099	10.746737	0	8.188327	0	24.663788	1,066	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of escitalopram. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an escitalopram." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC	BACE_1067	null	6.161151	445.56509	3.82	2	3	9	32	0	2	3	65.940002	77.417999	120.9775	55.167999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	2	8	0	0	7	2	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	8.6856	25.616899	0	0	26.0515	2.4472	0	1.3461	9.5956	0	1.9714	0	0	5.6501	5.7591	0	0	0	0	0	0	17.798401	16.316799	0	0	0	0	34.4842	0	0	0	0	0	0	0	4.3428	3.2021	0	0	3.7216	1.2236	0	1.3461	1.9191	0	1.9714	0	0	5.6501	5.7591	0	0	0	0	0	0	17.798401	16.316799	0	0	0	0	17.2421	0	0	0	0	0	0	0	162	411	186	370	49	21.958694	1.837321	1.986172	0.213401	3,028	6.104839	29.66367	20	2.827319	0.219823	2,110.728	128.76599	167.2099	70	12,644	20,514	29.671875	10	12,780	32,758	189.25	134	1,768	124	44.754658	5.636855	2.333711	746	358	11.1875	1.511719	19.041748	11.650455	9.066742	6.637086	4.931955	2.917693	0.595055	0.34266	0.192909	0.114433	0.066648	0.038903	2,687.8333	141.5356	5.259666	216	1.027981	8.5	3.333333	2.4375	1.675556	1.333333	0.794286	0.684028	0.455782	0.254375	0.284971	0.25	0.070922	0.049745	0.034195	0.026667	0.015886	0.01487	0.0106	0.006875	0.008142	0.479759	13,402	73.502182	128.76599	95.572769	18	4	14	0	28	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	2,640.6846	2,643.8157	2,638.855	3,217.4165	3,386.8848	1.855068	1.853066	1.855917	1.536127	1.464474	14	7	1	1.629882	23.139618	15.308499	13.985601	10.664207	8.987653	5.807646	23.139618	15.308499	13.985601	10.664207	8.987653	5.807646	0.723113	0.45025	0.297566	0.183866	0.121455	0.077435	4.128959	284.75162	26.486465	12.546459	10.793392	10.384729	0.576104	0.323935	0.177651	0.099398	77.416664	0	0	0	3	0	0	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	600.64093	23.105251	577.53564	63.344769	54.002094	68.80648	21.32432	7.938765	11.360349	0	0	35.550434	338.31369	18.41943	24.717337	35.550434	0	0	40.495079	48.259876	260.85696	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,067	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate acid of an amorolfine." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2)ccc1	BACE_1068	null	6.154902	516.64301	2.7899	3	3	9	37	0	2	4	78.410004	86.917999	139.7038	61.887001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	12	0	0	7	2	0	1	5	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	2	0	0	0	0	0	0	0	3.8502	37.523399	0	0	26.7257	2.4792	0	1.3757	9.7402	0	1.9741	0	0	5.7482	5.8411	0	0	0	0	4.9802	0	18.1325	16.5769	9.2177	0	0	0	34.959499	0	0	0	0	0	0	0	3.8502	3.1269	0	0	3.818	1.2396	0	1.3757	1.948	0	1.9741	0	0	5.7482	5.8411	0	0	0	0	4.9802	0	18.1325	16.5769	9.2177	0	0	0	17.4797	0	0	0	0	0	0	0	190	487	219	436	60	26.523043	1.922078	2.047949	0.194173	4,534	6.807808	33.535576	24	3.040836	0.212933	1,836.926	159.30559	202.86218	81.5	19,328	31,232	40.569759	11	20,093	51,620	245.08109	171	2,741	158	50.753014	5.754259	2.338297	995	468	12.648648	1.928415	21.725637	13.523207	10.516113	7.735407	5.847595	3.563609	0.587179	0.33808	0.191202	0.112107	0.065703	0.037512	3,925.6667	265.83255	5.832723	1,512	1.014241	8.5	3.777778	2.5625	1.590556	1.555833	0.955918	0.68052	0.471175	0.339699	0.30272	0.2125	0.068687	0.042708	0.027904	0.025931	0.015671	0.011534	0.008266	0.006933	0.006727	0.420134	22,378	88.023834	159.30559	112.35454	20.75	18	56	0	54	0	0	0	30	0	62	0	0	0	0	0	0	4	0	0	0	0	0	3,924.3809	3,929.3726	3,922.479	4,934.5698	5,221.6445	1.597471	1.595612	1.597949	1.286841	1.220697	16	8	1	1.389446	26.252502	17.842974	16.223051	12.585313	10.763958	7.338198	26.252502	17.842974	16.223051	12.585313	10.763958	7.338198	0.709527	0.446074	0.294965	0.182396	0.120943	0.077244	4.576461	355.89044	29.855125	14.495294	11.487627	11.696184	0.575086	0.322288	0.179301	0.099812	86.916664	0	0	0	3	1	0	0	0	37	40	25	25	4	4	1	1	46	-21	0.675676	-1.68	0.16	684.75201	1.780932	682.97107	84.085701	71.162086	78.810722	0	5.997468	16.044712	0	0	35.550434	393.10092	28.423664	25.422295	35.550434	0	0	21.609356	54.478653	296.25876	158.87447	23.302103	7.98017	8.188327	0	24.663788	1,068	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." }
O=C1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C	BACE_1069	null	6.153045	349.38651	1.3965	5	0	1	26	0	1	4	101.54	62.668999	96.528198	42.890999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	3	1	0	0	6	0	0	3	4	0	2	0	1	0	0	0	0	1	2	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	12.3457	1.997	0	0	18.3985	0	0	3.5632	7.2403	0	0.5732	0	9.3323	0	0	0	0	6.5331	10.7995	2.87	0	0	32.954201	0	0	0	0	0	0	0	0	0	0	0	0	4.1152	1.997	0	0	3.0664	0	0	1.1877	1.8101	0	0.2866	0	9.3323	0	0	0	0	6.5331	5.3997	2.87	0	0	16.4771	0	0	0	0	0	0	0	0	0	0	0	0	150	386	187	406	52	18.492958	1.835294	2.036571	0.23254	1,450	4.461538	24.015356	26	2.410986	0.196586	1,496.5487	105.29444	122.04693	56.5	6,359	10,810	19.118343	12	6,536	18,585	111.53846	76	924	90	35.250641	6.092891	2.419421	458	212	8.153846	1.165681	14.853909	8.343851	7.471746	5.223627	3.782224	2.493005	0.571304	0.287719	0.162429	0.079146	0.04298	0.02246	1,006.2809	95.445045	2.374332	1,050	0.863157	7.5	5.111111	3.673611	2.485	1.698333	0.916871	0.508716	0.300847	0.144691	0.049383	0.258621	0.111111	0.070646	0.051771	0.03692	0.02478	0.018168	0.013675	0.01113	0.012346	0.596823	4,807	64.601295	105.29444	77.009232	13.75	56	59	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,163.512	1,164.2015	1,163.6271	1,339.8625	1,386.3295	2.034554	2.033476	2.034376	1.799934	1.747841	10	5	1	1.640064	18.689871	12.260491	12.257966	10.953978	8.677283	6.540143	18.689871	12.260491	12.257966	10.953978	8.677283	6.340159	0.718841	0.422776	0.266478	0.165969	0.098605	0.059813	3.468263	247.26326	19.322235	6.805293	4.899408	5.057441	0.614698	0.379775	0.201514	0.119509	62.666668	0	0	1	3	0	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	399.72833	0	399.72833	50.678848	12.370164	120.75193	21.84379	18.623276	13.263793	0	0	0	162.19653	0	48.729717	28.590353	0.447259	0	37.771442	17.631941	151.45886	53.810783	44.097675	9.210132	7.98017	0	0	1,069	2'-amino-2,2,3'-trimethyl-6-pyrimidin-5-ylspiro[3H-naphthalene-4,5'-imidazole]-1,4'-dione	{ "generated_text": "The molecule is a member of the class of pyrrolopyridines that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]pyridine which is substituted by a 2-(2-amino-2-methylpropyl)-7-cyclopropylheptan-2-yl group at position 3. It is a pyrrolopyridine, a tertiary amino compound, a cyclic ketone and a pyrrolopyridine." }
Brc1ccsc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-]	BACE_1070	null	6.148742	440.76181	3.821	1	0	5	25	0	1	3	92.760002	61.445999	101.0271	45.816002	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	0	2	2	0	0	5	1	0	2	5	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	1	0	8.859	3.9637	0	0	15.8411	0.068	0	0.9507	9.458	0	1.0078	0	0	0	5.0695	0	0	7.0013	0	0	0	0	0	0	0	13.9253	18.8757	0	0	2.3304	0	0	7.6353	4	0	4.4295	1.9818	0	0	3.1682	0.068	0	0.4754	1.8916	0	1.0078	0	0	0	5.0695	0	0	7.0013	0	0	0	0	0	0	0	13.9253	18.8757	0	0	2.3304	0	0	7.6353	4	0	134	306.11661	156	300.81482	38	17.106665	1.796407	1.982317	0.241778	1,454	4.846667	23.748882	20	2.43908	0.22296	677.94098	93.047333	118.47496	53.083332	6,194	9,128.0371	18.2528	10	6,244	13,190.699	116.32	81	883	75	28.790031	4.677773	2.817692	461	219	8.76	1.168	13.806203	7.829554	6.662888	4.035973	2.79646	1.794121	0.552248	0.289983	0.166572	0.082367	0.045844	0.024245	1,196.9143	80.010742	3.729949	175	0.86995	7.5	3.333333	2.319444	1.803889	1.291667	0.848209	0.442708	0.363308	0.142199	0.066624	0.277778	0.083333	0.061038	0.050108	0.033991	0.021749	0.014757	0.015138	0.00711	0.013325	0.565002	5,201	56.976048	93.047333	88.525017	12.486111	2	16	10	0	12	12	0	2	10	0	18	12	0	0	10	3	0	0	0	0	11	0	1,146.5372	1,198.1154	1,145.8557	1,476.1377	1,529.1887	2.105915	2.031724	2.106715	1.642587	1.581186	11	6	0.833333	1.681027	20.043423	13.068971	13.551601	10.545547	8.218543	6.480347	18.189871	11.74882	11.818468	8.73139	6.809112	4.913674	0.727595	0.435142	0.295462	0.178192	0.111625	0.071213	3.515271	210.24057	21.444304	9.039748	9.182596	7.754044	0.601571	0.329732	0.171402	0.105464	59.444443	0	0	1	2	0	0	0	0	25	27	15	17	3	1	0.333333	3	33	-16	0.6	-2.133333	0.066667	404.86169	25.13673	379.72498	54.396797	35.847637	51.729809	7.378686	14.710622	2.299975	1.444944	0	0	237.05322	43.075066	16.485821	0	0	15.935058	35.487076	91.17131	119.84121	65.778908	17.087252	0	0	0	0	1,070	None	{ "generated_text": "The molecule is the monocarboxylic acid anion that is the conjugate base of clenbuterol, obtained by deprotonation of the carboxy group. It is a conjugate base of a clenbuterol." }
S(=O)(=O)(C)c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1	BACE_1071	null	6.142667	495.60229	2.4036	3	3	9	34	0	3	3	108.46	90.834999	125.0899	57.171001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	2	7	0	0	7	2	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	3	0	0	0	0	2	0	0	0	1	0	0	0	7.197	21.173	0	0	23.3251	2.1507	0	1.2537	7.4339	0	1.6058	0	0	5.3805	5.6492	0	0	0	0	0	0	17.6656	48.577801	0	0	0	0	34.3657	0	0	0	-2.5749	0	0	0	3.5985	3.0247	0	0	3.3322	1.0753	0	1.2537	1.4868	0	1.6058	0	0	5.3805	5.6492	0	0	0	0	0	0	17.6656	16.1926	0	0	0	0	17.1828	0	0	0	-2.5749	0	0	0	176	479.02368	202	362.61539	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	74.666664	14,720	25,096	32.941177	12	14,802	42,495.539	208.82353	148	2,068	124	63.53389	5.650988	5.043366	800	386	11.352942	1.588235	19.858244	12.227804	10.050619	6.97042	5.111513	3.063028	0.584066	0.339661	0.193281	0.112426	0.065532	0.037815	3,156.1667	156.69473	5.469247	216	1.018984	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	109.55607	19.777779	4	46	14	28	0	0	0	49	21	86	0	0	0	26	0	0	4	0	0	0	0	0	2,948.5908	3,050.48	2,946.5957	3,718.0811	3,841.647	1.967607	1.911569	1.968471	1.585682	1.536046	14	7	1	1.659154	25.18251	16.876158	17.161413	11.946467	9.817671	6.582402	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	28.945957	12.757446	11.548003	10.861073	0.59246	0.320014	0.167188	0.093857	90.388885	0	0	0	3	0	0	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	603.19238	23.105251	580.08716	57.715565	51.785904	102.60191	21.32432	5.29251	12.522928	0	0	35.550434	316.3988	18.41943	24.717337	69.345863	0	0	21.609356	50.029293	238.94206	118.21085	21.085913	7.98017	8.188327	0	24.663788	1,071	None	{ "generated_text": "The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a tosufloxacin(1+), a (S)-tosufloxacin tosylate and a (R)-tosufloxacin tosylate." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(c[n+]([O-])c1)CC(C)(C)C	BACE_1072	null	6.142667	462.55261	0.5368	2	3	10	33	0	2	3	92.879997	85.667999	115.5428	54.188999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	1	1	1	0	0	0	1	1	0	0	0	0	0	0	0	4	4	0	0	6	2	0	1	5	0	2	0	0	1	1	0	0	0	0	0	1	1	1	0	0	0	1	2	0	0	0	0	0	0	0	18.909599	10.862	0	0	19.214001	2.1422	0	1.2414	8.3379	0	3.6374	0	0	5.1969	5.5803	0	0	0	0	0	2.0935	17.2847	16.0425	0	0	0	21.711399	34.075699	0	0	0	0	0	0	0	4.7274	2.7155	0	0	3.2023	1.0711	0	1.2414	1.6676	0	1.8187	0	0	5.1969	5.5803	0	0	0	0	0	2.0935	17.2847	16.0425	0	0	0	21.711399	17.037901	0	0	0	0	0	0	0	174	469	199	418	47	21.671013	1.736842	1.928413	0.214813	3,465	6.5625	30.683569	24	2.876946	0.231716	27,393.139	132.35802	175.86081	73.5	14,343	24,322	34.18182	13	14,384	40,544	210	151	1,947	124	53.202618	5.586864	2.3698	825	399	12.090909	1.790634	19.69854	11.329206	10.482271	5.938705	4.431766	2.783781	0.596925	0.323692	0.201582	0.102391	0.058313	0.03314	3,132.6667	160.10498	5.991142	108	0.971075	12	3.222222	3.291667	2.029445	1.545278	1.031882	0.806441	0.470175	0.276242	0.354762	0.342857	0.06576	0.070035	0.040589	0.0303	0.021059	0.017531	0.011468	0.008633	0.010136	0.608231	16,701	75.179276	132.35802	97.088806	19.25	16	46	0	52	0	0	0	24	0	56	0	0	0	0	0	0	4	0	0	0	0	0	2,984.8096	2,988.3992	2,982.988	3,706.4912	3,919.5886	1.806826	1.804828	1.807545	1.471973	1.397953	15	8	0.875	1.564218	24.38854	15.348793	15.92715	10.195868	8.925462	6.044812	24.38854	15.348793	15.92715	9.717315	8.925462	5.940645	0.739047	0.438537	0.306291	0.176678	0.11744	0.072447	4.213581	294.50726	27.469584	12.725267	12.952725	10.592661	0.599988	0.303824	0.165896	0.095783	85.166664	1	0	0	2	0	0	0	0	33	35	15	15	3	3	1	1	27	-12	0.454545	-1.6	0.2	613.11542	33.66407	579.45135	97.455956	38.158733	90.330795	26.293152	7.938765	11.360349	0	0	35.550434	306.02722	45.853207	24.717337	35.550434	-0.300915	0	30.917171	29.451534	260.85696	78.567207	44.826416	29.823961	8.188327	0	24.663788	1,072	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." }
Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OC(F)(F)Oc2cc1	BACE_1073	null	6.130768	466.43521	3.5844	4	0	3	34	1	1	6	86.940002	85.002998	115.9351	54.834	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	3	0	0	10	0	0	2	7	0	2	0	1	0	0	0	0	1	1	1	0	0	0	2	0	0	0	3	0	0	0	0	0	0	0	0	7.4038	0	0	31.6723	0	0	4.4878	9.0913	0	-2.8395	0	10.2084	0	0	0	0	7.0818	5.0157	3.7783	0	0	0	11.5604	0	0	0	47.687401	0	0	0	0	0	0	0	0	2.4679	0	0	3.1672	0	0	2.2439	1.2988	0	-1.4198	0	10.2084	0	0	0	0	7.0818	5.0157	3.7783	0	0	0	5.7802	0	0	0	15.8958	0	0	0	0	0	0	0	198	597	245	596	64	26.235361	2.019802	2.163286	0.195234	3,066	5.465241	30.325796	34	2.70844	0.18348	228.60884	154.69995	175.92113	77	13,835	25,463	30.961937	14	15,021	49,896	180.35294	116	2,188	138	51.840233	6.471926	4.991546	764	341	10.029411	1.389273	17.764204	10.721943	8.222343	6.198805	4.553773	2.909475	0.522477	0.274922	0.137039	0.072079	0.038591	0.019527	2,232.7874	266.08435	3.238592	30,276	0.824765	8.5	5.333334	4.4375	2.090555	1.431389	1.237687	0.945401	0.684374	0.321566	0.221816	0.217949	0.088889	0.069336	0.032162	0.022021	0.019963	0.015498	0.012221	0.007656	0.009242	0.485696	12,128	88.877716	154.69995	104.23557	19	47	73	0	122	0	0	0	2	0	29	0	0	0	0	0	0	26	0	0	0	0	0	2,394.5715	2,397.8877	2,391.4827	3,081.2253	3,271.9688	1.650856	1.649023	1.652291	1.330713	1.266013	13	7	0.857143	1.297074	23.501425	16.371777	16.000387	13.703836	12.021373	9.143896	23.501425	16.371777	16.000387	13.703836	12.021373	8.68817	0.691218	0.419789	0.266673	0.159347	0.101876	0.062505	4.209629	368.24548	24.176836	9.288336	7.663328	6.604781	0.60177	0.362505	0.212506	0.124929	87.5	0	0	2	4	0	0	0	0	34	39	30	34	6	2	0.333333	3	66	-32	0.882353	-2.133333	0.066667	463.76517	5.244615	458.52054	35.917023	71.11351	59.947639	30.425825	18.911983	63.942535	0	0	8.022072	175.48457	0	29.210749	27.539427	18.222477	36.036945	25.739992	57.885674	74.923241	129.53645	30.202101	7.340097	8.022072	-6.106466	25.2124	1,073	None	{ "generated_text": "The molecule is a pyridinium ion that is the conjugate acid of rosuvastatin, arising from protonation of the tertiary amino group. It is a conjugate acid of a rosuvastatin." }
Fc1ccc(OC)cc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_1074	null	6.130768	406.4064	4.3634	5	0	3	30	0	1	5	75.300003	70.419998	108.3211	51.915001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	2	1	0	0	9	0	0	1	9	0	1	0	1	0	0	0	0	1	0	0	0	0	0	4	0	0	0	1	0	0	0	0	0	0	0	7.0055	1.5066	0	0	27.985399	0	0	1.032	13.7635	0	-0.0322	0	8.9142	0	0	0	0	6.2545	0	0	0	0	0	30.431601	0	0	0	17.4126	0	0	0	0	0	0	0	3.5027	1.5066	0	0	3.1095	0	0	1.032	1.5293	0	-0.0322	0	8.9142	0	0	0	0	6.2545	0	0	0	0	0	7.6079	0	0	0	17.4126	0	0	0	0	0	0	0	170	490	210	499	57	22.769625	1.98895	2.136112	0.209567	2,240	5.149426	27.389044	28	2.689246	0.197942	182.31291	127.58363	149.56223	66.5	9,930	17,330	25.622223	12	10,497	31,557	149.33333	103	1,390	118	37.065697	6.616662	2.159828	661	300	10	1.333333	16.43878	9.368319	7.119858	5.491876	3.852018	2.505818	0.547959	0.275539	0.139605	0.074215	0.037765	0.018983	1,533.0795	166.66922	2.914747	6,120	0.826616	7.5	4.444445	2.534722	2.592222	1.451667	0.96576	0.658022	0.394826	0.241566	0.156211	0.220588	0.087146	0.044469	0.04629	0.026394	0.02012	0.016451	0.011613	0.008947	0.008678	0.482017	8,534	75.566452	127.58363	92.702095	16.25	2	44	0	16	0	0	0	44	0	30	0	0	0	0	0	0	0	0	0	0	0	0	1,712.5476	1,713.9065	1,711.8125	2,194.199	2,307.2207	1.820341	1.81912	1.820858	1.460613	1.398449	13	7	0.857143	1.395755	20.880104	14.535173	13.438905	12.176329	10.091068	8.303208	20.880104	14.535173	13.438905	12.176329	10.091068	7.976746	0.696004	0.427505	0.263508	0.164545	0.098932	0.062809	3.912201	301.49054	21.769449	8.706982	6.487137	6.318206	0.591786	0.365887	0.2062	0.128119	70.416664	0	0	1	4	0	0	0	0	30	34	24	28	5	1	0.2	5	55	-27	0.8	-2.25	0.041667	432.20956	0	432.20956	45.077595	71.398552	20.071724	38.755592	18.911983	25.940928	0	0	17.775217	194.27797	38.755592	12.853045	27.482035	0	0	8.579997	70.596306	32.636112	211.61697	19.93047	0	9.75903	0	0	1,074	2'-(2-fluoro-5-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine	{ "generated_text": "The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted at position 1 by a 4-amino-3,5-dimethoxyphenyl group. It is an epoxide, a member of abicycloalkanes, a dimethoxybenzene and an aromatic amine." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2=O)ccc1	BACE_1075	null	6.124939	530.62653	1.8214	4	3	9	38	0	2	4	95.480003	94.084999	138.664	61.973	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	11	0	0	7	2	0	2	5	0	1	0	0	1	1	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	0	3.8033	31.570999	0	0	25.410101	2.3233	0	2.7722	8.8013	0	1.8011	0	0	5.6042	5.7738	0	0	0	0	3.9385	0	18.0233	33.502602	8.5429	0	0	0	34.840801	0	0	0	0	0	0	0	3.8033	2.8701	0	0	3.63	1.1616	0	1.3861	1.7603	0	1.8011	0	0	5.6042	5.7738	0	0	0	0	3.9385	0	18.0233	16.751301	8.5429	0	0	0	17.420401	0	0	0	0	0	0	0	196	535	227	474	63	26.928509	1.892116	2.031237	0.192705	4,840	6.88478	34.204334	25	3.041389	0.209587	3,569.9321	166.26375	209.83115	84.5	20,551	34,735	42.03878	12	21,292	60,098	254.73685	177	2,954	158	59.348114	5.757424	2.362852	1,024	483	12.710526	1.936288	21.926779	13.488263	10.514655	7.656671	5.774425	3.487396	0.57702	0.328982	0.184468	0.106343	0.062091	0.035226	4,196.5479	276.97433	5.921125	1,512	0.986946	9	4.222222	3.0625	1.795556	1.583611	1.118367	0.77427	0.492087	0.375324	0.335778	0.219512	0.074074	0.048611	0.029435	0.025542	0.017752	0.012488	0.008201	0.007359	0.007144	0.442976	24,129	91.234299	166.26375	115.35853	21.75	18	76	0	54	0	0	0	56	0	92	0	0	0	0	0	0	4	0	0	0	0	0	4,166.3452	4,171.6885	4,164.4326	5,270.0234	5,581.3047	1.623282	1.621372	1.623733	1.300652	1.232773	16	8	1	1.405106	27.122746	18.253658	16.750557	13.05214	11.164368	7.548337	27.122746	18.253658	16.750557	13.05214	11.164368	7.548337	0.713756	0.445211	0.293869	0.18128	0.120047	0.076246	4.601409	371.60007	30.83205	14.676596	11.358213	11.908146	0.578906	0.327342	0.18139	0.099384	94.083336	0	0	0	3	1	0	0	0	38	41	25	25	4	4	1	1	46	-21	0.657895	-1.68	0.16	681.75153	1.780932	679.97064	77.786552	71.162086	104.72923	0	5.29251	16.044712	0	0	35.550434	371.18604	28.423664	42.655674	35.997692	0	0	21.609356	54.478653	267.88251	152.03719	29.854342	7.98017	16.168497	0	24.663788	1,075	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." }
Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(ON=3)=O)c2cc1)(C)C	BACE_1076	null	6.124939	396.87	4.5487	4	1	5	28	0	1	4	83.279999	62.862999	108.1941	49.643002	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	2	2	0	0	8	1	0	2	5	0	1	0	0	0	1	1	0	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	9.2182	4.8156	0	0	28.572201	1.0757	0	2.2516	10.7344	0	1.1734	0	0	0	5.8692	4.3076	0	7.4307	5.3079	0	0	0	13.6005	0	6.0143	0	0	0	0	0	0	0	7.8565	0	0	4.6091	2.4078	0	0	3.5715	1.0757	0	1.1258	2.1469	0	1.1734	0	0	0	5.8692	4.3076	0	7.4307	5.3079	0	0	0	13.6005	0	6.0143	0	0	0	0	0	0	0	7.8565	0	0	152	373.60495	177	400.11111	42	20.572401	1.942197	2.084916	0.220474	1,959	5.18254	26.157619	23	2.520244	0.211202	221.01131	110.31443	137.83768	60.333332	8,573	13,616.333	22.005102	10	8,974	21,931.666	139.92857	96	1,230	96	24.118967	4.520926	2.242633	572	264	9.428572	1.183674	15.699254	9.145601	7.618008	4.740642	3.449264	2.110663	0.560688	0.295019	0.169289	0.084654	0.04725	0.024543	1,570.0333	138.80244	3.531286	1,050	0.885058	7.5	2.888889	2.159722	1.93	1.076389	0.816463	0.614619	0.4863	0.214684	0.122949	0.241935	0.064198	0.051422	0.047073	0.025032	0.01701	0.013658	0.012158	0.008257	0.010246	0.480743	7,353	65.840019	110.31443	86.675224	14.416667	20	30	0	0	30	0	0	2	0	0	21	0	0	0	0	0	0	0	0	0	0	0	1,547.7734	1,561.287	1,547.6614	1,986.8805	2,099.6003	1.841275	1.82939	1.84126	1.430907	1.352878	12	6	1	1.467897	20.225405	13.682455	13.496772	10.169022	8.453395	6.324926	19.725405	13.39378	13.088524	9.906833	8.218687	5.713555	0.704479	0.432057	0.290856	0.176908	0.112585	0.070538	3.864497	252.7659	21.678993	9.300359	9.88455	7.200801	0.591879	0.322707	0.178915	0.109617	62.861111	0	0	1	3	0	0	0	0	28	31	21	22	4	3	0.75	1.333333	41	-19	0.75	-1.809524	0.142857	442.70932	10.805411	431.9039	29.260067	70.167625	70.036438	10.805411	17.356876	1.91697	0	0	0	243.16592	0	33.064358	17.938335	0	0	90.258873	51.392601	113.84894	92.123314	17.087252	17.365913	0	0	9.629742	1,076	None	{ "generated_text": "The molecule is a member of the class of oxopurines that is a metabolite of dihydrofluoromorphine (fluoromorphine) and a weak xenoestrogen. It has a role as a xenobiotic metabolite and a xenoestrogen. It derives from a fluoromorphine." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)[C@H]1CCOC1	BACE_1077	null	6.119186	445.522	2.554	3	3	9	32	3	3	4	75.169998	77.250999	113.6822	53.195999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	6	0	0	7	3	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	1	0	0	0	2	0	0	0	0	0	0	0	3.738	16.4177	0	0	25.3209	4.4624	0	1.281	9.1799	0	1.9975	0	0	5.3524	5.613	0	0	0	0	0	0	17.245701	15.9903	8.6455	0	0	0	33.961498	0	0	0	0	0	0	0	3.738	2.7363	0	0	3.6173	1.4875	0	1.281	1.836	0	1.9975	0	0	5.3524	5.613	0	0	0	0	0	0	17.245701	15.9903	8.6455	0	0	0	16.9807	0	0	0	0	0	0	0	170	451	199	400	46	23.057306	1.910448	2.055545	0.208255	3,202	6.455645	30.027195	24	2.914717	0.235551	1,432.4849	127.10817	168.99586	71	13,851	23,108	32.125	11	14,507	39,826	200.125	144	1,796	124	47.55896	5.583046	2.340643	828	385	12.03125	1.783203	18.32024	11.272316	9.138127	6.591683	4.404757	3.134653	0.572508	0.322066	0.182763	0.106317	0.05873	0.035221	2,836.3333	220.76921	5.911754	540	0.966199	8.5	3.444444	2.381944	1.498333	1.242778	0.761723	0.568559	0.40266	0.251551	0.22253	0.242857	0.073286	0.051781	0.031879	0.026442	0.016559	0.013222	0.010325	0.008115	0.006743	0.474467	15,251	73.284111	127.10817	96.779625	18	4	32	0	28	0	0	0	28	0	60	0	0	0	0	0	0	4	0	0	0	0	0	2,768.4346	2,771.6152	2,766.6289	3,384.8689	3,562.3037	1.493438	1.491885	1.494077	1.235637	1.178586	15	8	0.875	1.299401	22.716969	15.342975	14.455284	11.035645	8.710363	6.540178	22.716969	15.342975	14.455284	10.557092	8.710363	5.944429	0.709905	0.438371	0.289106	0.178934	0.116138	0.072493	4.317814	287.75159	24.989616	12.546459	12.250978	9.79785	0.586818	0.329337	0.179738	0.101109	78.75	1	0	1	2	0	0	0	0	32	35	20	20	4	4	1	1	36	-16	0.625	-1.6	0.2	555.42914	6.230293	549.19885	51.673473	71.162086	78.810722	4.449362	7.938765	11.360349	0	0	35.550434	294.48395	28.423664	24.717337	35.550434	0	0	25.739992	39.646187	178.34265	158.87447	23.302103	7.98017	8.188327	0	24.663788	1,077	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium." }
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O	BACE_1078	null	6.119186	467.43961	3.0137	2	2	6	28	0	4	3	79.360001	63.667	115.1271	53.036999	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	1	0	2	4	0	0	8	4	0	0	4	0	0	0	0	1	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	1	0	1	0	9.7355	9.3584	0	0	31.3396	6.6326	0	0	10.8908	0	0	0	0	5.0106	0	0	0	0	0	0	0	17.166901	34.4492	0	0	0	0	0	0	0	0	-2.2233	0	4	0	4.8677	2.3396	0	0	3.9175	1.6581	0	0	2.7227	0	0	0	0	5.0106	0	0	0	0	0	0	0	17.166901	17.2246	0	0	0	0	0	0	0	0	-2.2233	0	4	0	146	296.09088	167	235.49858	42	19.186106	1.816216	1.984205	0.2283	2,190	5.793651	26.764376	20	2.910233	0.242522	1,075.092	105.69287	140.91547	57.916668	9,251	12,905.425	26.346939	10	9,396	18,229.293	156.42857	110	1,300	104	35.214104	5.599585	4.890691	642	306	10.928572	1.790816	16.682762	10.450742	8.953385	6.166358	4.695198	2.869589	0.595813	0.348358	0.208218	0.120909	0.072234	0.043479	1,810.3334	108.48685	4.783474	216	1.045074	8	3.111111	2.4375	1.96	0.986111	0.714286	0.543403	0.394558	0.226875	0.099174	0.266667	0.072351	0.058036	0.051579	0.026652	0.019305	0.014687	0.01233	0.009453	0.004959	0.531059	9,499	62.961166	105.69287	98.33049	14.152778	0	11	3	0	0	8	0	12	6	0	0	23	0	0	0	7	0	0	0	0	0	0	1,811.9187	1,885.1951	1,811.4781	2,155.6289	2,180.7229	1.84527	1.773104	1.845556	1.550184	1.531415	14	7	1	1.540637	21.56119	14.662888	15.042048	10.848807	9.341978	6.533614	20.31119	13.231984	12.939322	9.509655	7.774491	5.276143	0.7254	0.441066	0.300914	0.186464	0.119608	0.079942	3.873386	235.59328	23.932383	10.733384	10.440539	9.174124	0.593367	0.323009	0.165437	0.095232	63.222221	0	0	0	3	0	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	509.48575	1.780932	507.7048	37.188885	83.365723	66.647545	0	7.938765	0.383005	0	0	0	313.96182	18.41943	0	33.795429	0	0	94.142044	33.504787	133.11156	152.91364	10.746737	0	8.188327	0	24.663788	1,078	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of tilorone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tilorone." }
Clc1cc2CC(N=C(NC(Cc3cscc3C#C)C(=O)[O-])c2cc1)(C)C	BACE_1079	null	6.119186	385.88708	4.0576	1	1	5	26	0	1	3	92.760002	65.195999	97.487602	45.534	1	1	1	0	1	1	1	1	1	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	2	2	1	0	5	1	1	2	5	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	0	8.8649	3.9411	7	0	15.8189	0.0437	3.628	0.9423	9.363	0	0.9961	0	0	0	5.1013	0	0	7.0319	0	0	0	0	0	0	0	14.0959	19.111799	0	0	2.2734	0	0	7.6627	0	0	4.4325	1.9705	7	0	3.1638	0.0437	3.628	0.4712	1.8726	0	0.9961	0	0	0	5.1013	0	0	7.0319	0	0	0	0	0	0	0	14.0959	19.111799	0	0	2.2734	0	0	7.6627	0	0	138	331.04938	161	330.11111	40	17.799812	1.803468	1.982995	0.237024	1,629	5.012308	24.588491	20	2.578853	0.221869	803.84326	98.183479	125.14502	55.333332	6,897	10,754.111	19.360947	10	6,935	16,472.26	125.30769	88	970	87	30.606976	4.728522	2.860403	513	244	9.384615	1.230769	14.505589	8.166166	6.926209	4.277091	2.968387	1.889599	0.557907	0.291649	0.168932	0.083865	0.046381	0.02454	1,355.1428	87.229691	3.929042	175	0.874946	7.5	3.333333	2.319444	1.928889	1.291667	0.929841	0.442708	0.363308	0.192199	0.087234	0.267857	0.081301	0.057986	0.049459	0.03312	0.022679	0.013415	0.013973	0.008356	0.008723	0.548147	6,014	59.452866	98.183479	83.840225	13.361111	2	16	12	0	12	0	0	2	12	0	18	0	0	0	11	0	0	0	0	0	0	0	1,317.889	1,339.9532	1,317.7205	1,637.2255	1,705.5353	2.058586	2.031243	2.05868	1.654822	1.585157	12	6	1	1.67955	19.75053	13.0755	12.883212	9.870249	7.91492	6.419088	18.896976	12.286825	12.009512	9.033145	7.19811	5.186374	0.726807	0.438815	0.292915	0.17712	0.11247	0.072033	3.594581	221.37555	21.659655	9.18324	8.89458	7.650224	0.594002	0.333471	0.178161	0.106377	63.194443	0	0	1	2	0	0	0	0	26	28	15	17	3	1	0.333333	3	33	-16	0.576923	-2.133333	0.066667	420.01715	54.276615	365.74051	50.232471	18.687643	62.491962	29.859243	16.466682	1.91697	0	14.038015	0	226.32414	43.075066	16.485821	0	15.935058	14.038015	35.487076	58.771286	153.35866	65.778908	17.087252	0	0	0	0	1,079	None	{ "generated_text": "The molecule is the monocarboxylic acid anion formed by deprotonating cyclohexyl-L-proline at the carboxyl proton. It is a conjugate base of a cyclohexyl-L-proline." }
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCC1C2)N	BACE_1080	null	6.119186	358.84521	2.7434	4	1	3	24	0	2	4	105.67	55.028999	94.770599	43.522999	0	1	0	0	1	1	0	1	1	0	1	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	2	0	0	7	1	0	2	4	0	1	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	4.8799	0	0	21.667	1.7588	0	2.1597	6.3811	0	0.7892	0	8.9584	0	4.5132	0	0	6.3671	5.1816	0	0	0	14.55	0	0	0	0	0	2.6933	0	0	0	6.835	0	0	0	2.4399	0	0	3.0953	1.7588	0	1.0799	1.5953	0	0.7892	0	8.9584	0	4.5132	0	0	6.3671	5.1816	0	0	0	14.55	0	0	0	0	0	2.6933	0	0	0	6.835	0	0	134	304.04938	162	325.11111	37	18.087494	1.986207	2.124732	0.235131	1,423	5.155797	23.422537	22	2.756867	0.25405	60.737137	86.107742	114.17504	51.333332	6,381	9,557	18.680555	9	6,770	14,837.63	118.58334	86	782	90	23.991032	5.28768	1.934372	541	244	10.166667	1.513889	12.699254	7.583051	5.982934	4.217746	3.046932	1.992329	0.529136	0.280854	0.149573	0.08111	0.044158	0.024597	1,115.1666	114.08717	4.35198	612	0.842561	6.5	3.722222	1.916667	1.334444	0.705	0.366531	0.379358	0.234836	0.133758	0.103661	0.240741	0.100601	0.051802	0.043047	0.02431	0.014097	0.016494	0.011742	0.007431	0.007974	0.510264	5,628	53.9944	86.107742	79.217873	11.861111	35	21	21	0	33	0	0	0	9	0	6	0	0	0	13	0	0	0	0	0	0	0	1,092.7009	1,121.134	1,092.5493	1,405.7095	1,469.2861	1.686256	1.653031	1.686332	1.325316	1.267425	13	7	0.857143	1.306536	17.587393	12.308117	12.028735	9.800434	8.143921	6.090475	16.733841	11.565317	10.98335	8.571376	7.405279	5.19931	0.697243	0.428345	0.274584	0.174926	0.107323	0.066658	3.68459	200.28586	18.325291	8.762781	8.031204	6.690855	0.595139	0.34955	0.191274	0.116027	55.027779	1	0	0	3	0	0	0	0	24	27	19	21	4	2	0.5	2	40	-19	0.791667	-2	0.105263	351.05057	0	351.05057	25.401192	45.943596	75.941307	10.921895	12.353073	6.601333	4.699446	0	0	169.18872	0	40.498199	15.963071	0	0	61.132153	41.415607	71.970947	71.715675	40.663456	0	0	7.691464	0	1,080	N-[3-(3-amino-4-thia-2-azabicyclo[4.1.0]hept-2-en-1-yl)phenyl]-5-chloropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a chlorine. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monochlorobenzenes. It derives from an entinostat." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(cnc1)CC(C)(C)C	BACE_1081	null	6.107905	446.55319	3.227	3	3	10	32	0	2	3	78.830002	77.667999	115.7307	53.915001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	4	0	0	6	2	0	1	5	0	2	0	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.2952	11.4558	0	0	20.5975	2.3206	0	1.292	9.1558	0	4.0601	0	0	5.3513	5.633	0	0	0	7.0289	0	0	17.306101	16.048201	0	0	0	0	34.0741	0	0	0	0	0	0	0	4.8238	2.864	0	0	3.4329	1.1603	0	1.292	1.8312	0	2.0301	0	0	5.3513	5.633	0	0	0	7.0289	0	0	17.306101	16.048201	0	0	0	0	17.037001	0	0	0	0	0	0	0	168	433	192	388	45	21.265547	1.761468	1.943613	0.216851	3,230	6.512097	30.003967	23	2.894248	0.237698	10,913.262	125.89853	169.25446	70.5	13,418	22,041	32.875	12	13,493	35,498	201.875	145	1,820	124	46.512234	5.575845	2.345186	800	386	12.0625	1.816406	19.290291	11.146632	10.271452	5.833296	4.307288	2.682236	0.602822	0.327842	0.205429	0.104166	0.059823	0.034388	2,923.3333	153.93652	5.979046	108	0.983526	11	3.222222	2.979167	1.768333	1.243056	1.031882	0.775191	0.420792	0.276242	0.288646	0.323529	0.068558	0.066204	0.037624	0.026448	0.022931	0.017226	0.01079	0.009208	0.008747	0.582518	15,515	72.130844	125.89853	93.951454	18.25	16	31	0	52	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	2,796.3989	2,799.6804	2,794.5918	3,406.886	3,585.6848	1.763851	1.761943	1.764606	1.458093	1.389635	15	8	0.875	1.534555	23.518297	14.954946	15.281477	9.938237	8.545592	5.722176	23.518297	14.954946	15.281477	9.459684	8.545592	5.618009	0.734947	0.439851	0.30563	0.178485	0.118689	0.073921	4.181508	279.98489	26.486465	12.546459	12.802976	10.384729	0.596863	0.304701	0.165203	0.093669	79.166664	1	0	0	2	0	0	0	0	32	34	15	15	3	3	1	1	27	-12	0.46875	-1.6	0.2	595.42432	6.230293	589.19403	70.323097	38.158733	99.77256	26.293152	7.938765	11.360349	0	0	35.550434	306.02722	18.41943	34.159103	35.550434	0	0	30.917171	32.09779	282.70074	97.445267	23.302103	7.98017	8.188327	0	24.663788	1,081	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." }
FC(F)(F)Oc1ccc(cc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1	BACE_1083	null	6.102373	453.4397	2.6843	4	0	5	33	1	1	5	90.599998	83.168999	114.292	53.717999	0	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	3	0	0	11	0	0	2	5	0	2	0	1	0	0	0	0	1	2	1	0	0	0	1	0	0	0	3	0	0	0	0	0	0	0	0	7.5968	0	0	35.552799	0	0	4.7068	9.488	0	-3.6795	0	10.2635	0	0	0	0	7.163	11.0583	3.8674	0	0	0	5.3656	0	0	0	42.986099	0	0	0	0	0	0	0	0	2.5323	0	0	3.2321	0	0	2.3534	1.8976	0	-1.8398	0	10.2635	0	0	0	0	7.163	5.5291	3.8674	0	0	0	5.3656	0	0	0	14.3287	0	0	0	0	0	0	0	184	563	222	544	58	24.731283	1.98	2.1158	0.201084	2,989	5.660985	29.920675	29	2.837947	0.197774	401.10596	143.89853	170.7612	74.5	13,113	24,677	33.983471	12	13,844	47,964	181.15152	116	2,150	141	43.544922	4.670905	6.014527	756	347	10.515152	1.684114	17.38052	10.320026	7.750897	5.709251	4.220281	2.614222	0.526682	0.27892	0.140925	0.076123	0.04058	0.021082	2,242.5518	222.85486	3.358915	6,264	0.836759	8	4.444445	3.423611	1.953333	1.278333	1.002494	0.75613	0.442941	0.43814	0.218651	0.216216	0.080808	0.059028	0.031505	0.020618	0.018565	0.015753	0.009424	0.010432	0.00754	0.462349	12,399	82.833359	143.89853	100.86871	18.75	81	50	0	186	0	0	0	0	0	6	0	0	0	0	0	0	6	0	0	0	0	0	2,312.7144	2,316.1165	2,309.7585	3,040.5564	3,240.5349	1.757758	1.755683	1.759255	1.392656	1.320453	14	7	1	1.370584	23.053831	15.865958	15.352718	12.215407	10.887884	7.761142	23.053831	15.865958	15.352718	12.215407	10.887884	7.561158	0.698601	0.42881	0.27914	0.162872	0.104691	0.063539	4.172518	335.6716	24.514957	10.059563	8.46559	7.473023	0.591903	0.337501	0.199085	0.116114	85.666664	0	0	1	4	0	0	0	0	33	37	27	29	5	3	0.6	1.666667	55	-26	0.818182	-1.925926	0.111111	477.58582	5.244615	472.34119	35.917023	62.533512	90.913719	31.595757	18.911983	72.384399	0	0	0	165.32942	0	19.458784	36.981194	0.447259	54.055416	25.739992	49.305676	85.845139	134.60164	44.097675	7.340097	0	-6.106466	25.819407	1,083	None	{ "generated_text": "The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by o-(trifluoromethyl)phenyl and (3,3,3-trifluoropropyl)nitrilo groups, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co. Ltd (Japan) which has been shown to exhibit insecticidal activity. It has a role as an insecticide and an insecticide. It is a member of (trifluoromethyl)benzenes, a pyrrolidinone, a tertiary alcohol and an organic cation." }
S1CC(=NC1(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1)N	BACE_1084	null	6.102373	361.46011	3.3934	4	0	4	26	0	1	4	85.800003	54.084999	105.7135	50.780998	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	12	0	0	1	5	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	0	3.6265	2.0403	0	0	41.816502	0	0	1.8411	10.9937	0	0.3647	0	9.388	0	0	0	0	6.6647	5.7422	0	0	0	0	7.5723	0	0	0	0	2.9389	0	0	0	0	0	0	3.6265	2.0403	0	0	3.4847	0	0	1.8411	2.1987	0	0.3647	0	9.388	0	0	0	0	6.6647	5.7422	0	0	0	0	7.5723	0	0	0	0	2.9389	0	0	0	0	0	0	140	320.44446	168	346	43	19.761471	2.039216	2.138397	0.224952	1,608	4.947692	24.614595	21	2.691254	0.220682	33.030289	99.925117	124.67525	54.5	7,090	10,999.667	21.568047	8	7,426	17,614	123.69231	83	1,058	104	15.165775	2.084722	1.783161	551	253	9.730769	1.423077	14.423584	8.347763	6.086841	4.460029	3.03849	1.804067	0.554753	0.287854	0.14846	0.078246	0.042201	0.021477	1,216.5	115.38417	3.299566	1,080	0.863562	5.5	3.555556	1.659722	1.113333	1.094167	0.6522	0.386338	0.196295	0.118125	0.074074	0.189655	0.086721	0.038598	0.026508	0.026687	0.018117	0.012073	0.00755	0.006949	0.00823	0.412857	5,948	61.012653	99.925117	82.809547	12.694445	18	25	12	0	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	0	0	0	1,205.2084	1,242.7968	1,205.2916	1,415.7108	1,436.2616	1.951391	1.887199	1.951294	1.696217	1.684171	13	7	0.857143	1.469079	18.33847	13.136251	11.827192	10.824701	8.641367	6.481745	17.984917	12.709476	11.228731	9.912563	7.963781	5.340538	0.691728	0.438258	0.273871	0.173905	0.110608	0.067602	3.724636	230.66624	19.800776	8.887429	7.454552	6.768385	0.577198	0.350726	0.195262	0.112524	54.083332	0	0	1	3	0	0	0	0	26	29	23	23	4	4	1	1	42	-19	0.884615	-1.652174	0.173913	400.48792	0	400.48792	28.246126	85.799973	58.377903	24.309448	18.911983	5.065188	0	0	0	179.7773	9.751966	22.294813	9.706819	0	17.368519	51.479984	41.568829	61.108082	174.42349	20.071724	-7.286308	0	0	0	1,084	2-(4-methoxyphenyl)-2-(3-pyridin-3-ylphenyl)-5H-1,3-thiazol-4-amine	{ "generated_text": "The molecule is a member of the class of imidazoles that is 2-aminomethyl-2-imidazole in which the exocyclic amino hydrogens are replaced by cyclopropylmethyl and 4-amino-2-methoxyphenyl groups. It is an ether, a member of imidazoles, a member of cyclopropanes and a primary amino compound." }
OC(C(NC(=O)C1CC(CCC1)C(NC(=O)C)C(C)C)Cc1ccccc1)CC(C(=O)NCCCC)C	BACE_1085	null	6.09691	515.72778	4.3892	4	4	14	37	0	6	2	107.53	83.999001	147.1855	61.911999	1	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	5	9	0	0	5	7	0	3	1	0	0	0	0	0	3	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	0	0	0	24.671101	28.5742	0	0	20.2784	14.3013	0	5.975	3.0431	0	0	0	0	0	19.5854	0	0	0	0	0	0	18.518801	55.3955	0	0	0	0	0	0	0	0	0	0	0	0	4.9342	3.1749	0	0	4.0557	2.043	0	1.9917	3.0431	0	0	0	0	0	6.5285	0	0	0	0	0	0	18.518801	18.4652	0	0	0	0	0	0	0	0	0	0	0	0	176	394	197	359	53	23.868237	1.748032	1.906154	0.204687	4,762	7.15015	33.796181	17	3.216248	0.22333	79,058.531	152.63817	204.54245	79.5	19,037	28,011	45.433163	11	18,574	39,918	257.4054	173	3,123	227	47.805962	6.468602	2.182166	1,014	506	13.675675	2.099343	23.464123	14.189958	11.247416	7.644338	5.503454	3.399898	0.634165	0.37342	0.224948	0.129565	0.078621	0.045945	4,424	102.47641	5.682216	36	1.12026	8	4	2.3125	2.293333	1.368056	1	0.770833	0.481481	0.386875	0.313846	0.210526	0.08	0.043632	0.041697	0.022427	0.017544	0.013765	0.009085	0.007738	0.006678	0.446413	24,504	82.960472	152.63817	109.27782	20.75	24	77	0	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4,411.7856	4,415.0396	4,412.3149	5,219.6147	5,434.7061	2.175674	2.174071	2.175416	1.845202	1.773619	18	9	1	2.022308	27.371668	17.616301	15.600326	11.583534	8.819622	6.184931	27.371668	17.616301	15.600326	11.583534	8.819622	6.184931	0.739775	0.463587	0.312007	0.196331	0.125995	0.08358	4.511068	327.58594	33.207756	17.639999	14.815237	15.832022	0.567278	0.31377	0.160056	0.092383	84	0	0	0	2	0	0	0	0	37	38	12	12	2	2	1	1	22	-10	0.324324	-1.666667	0.166667	779.68927	0	779.68927	109.34467	59.538486	116.05143	0	2.646255	0	0	0	0	492.10846	16.638498	74.152016	0	0	0	93.021606	26.243387	441.64822	65.749138	30.107586	7.98017	24.148668	0	0	1,085	3-(1-acetamido-2-methylpropyl)-N-[6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide	{ "generated_text": "The molecule is a cyclohexanecarboxylate ester that is the ethyl ester of cyclohexane-1-carboxylic acid. It has a role as a human xenobiotic metabolite. It is a cyclohexanecarboxylate ester and a tertiary carboxamide." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O	BACE_1086	null	6.09691	499.61249	3.2605	3	3	9	36	0	3	4	83.010002	88.417999	133.5932	59.985001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	10	0	0	7	3	0	2	5	0	1	0	0	1	1	0	0	0	0	0	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	3.8086	30.636999	0	0	25.8426	4.0129	0	3.278	9.2432	0	1.8707	0	0	5.6359	5.7756	0	0	0	0	0	0	17.972	33.4328	0	0	0	0	34.743801	0	0	0	0	0	0	0	3.8086	3.0637	0	0	3.6918	1.3376	0	1.639	1.8486	0	1.8707	0	0	5.6359	5.7756	0	0	0	0	0	0	17.972	16.7164	0	0	0	0	17.371901	0	0	0	0	0	0	0	188	479	219	430	56	25.542213	1.886463	2.032987	0.197866	4,171	6.620635	32.716675	25	2.89913	0.212458	2,915.5813	153.85789	195.38599	79	17,803	29,153	37.611111	12	18,488	48,824	231.72223	163	2,474	140	55.315441	5.722764	2.352396	925	434	12.055555	1.728395	20.941561	13.13307	10.549401	7.895486	5.656071	3.694254	0.58171	0.336745	0.191807	0.112793	0.065012	0.038887	3,650.5	253.79814	5.706197	1,080	1.010236	9	4.222222	2.8125	1.725556	1.534722	1.048073	0.735296	0.492087	0.351867	0.318029	0.230769	0.076768	0.050223	0.030273	0.026461	0.017764	0.012678	0.009113	0.007819	0.007396	0.461867	20,001	85.718758	153.85789	107.82108	20	4	32	0	28	0	0	0	28	0	60	0	0	0	0	0	0	4	0	0	0	0	0	3,638.3096	3,642.0706	3,636.2864	4,355.2695	4,563.2007	1.591743	1.590243	1.592312	1.341943	1.28512	15	8	0.875	1.396539	25.708532	17.253658	16.043449	12.55214	10.345363	7.085958	25.708532	17.253658	16.043449	12.55214	10.345363	6.699875	0.714126	0.442401	0.291699	0.179316	0.118912	0.074443	4.473664	345.56174	28.879349	13.294972	12.088172	10.665281	0.583289	0.331176	0.183039	0.099507	88.416664	0	0	1	3	0	0	0	0	36	39	23	23	4	4	1	1	42	-19	0.638889	-1.652174	0.173913	643.05212	1.780932	641.27118	64.125015	77.104149	86.74482	0	7.938765	11.360349	0	0	35.550434	360.22858	18.41943	42.655674	35.550434	0	0	30.189354	52.994274	284.95908	108.20742	29.244165	7.98017	8.188327	0	24.663788	1,086	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate acid of an amorolfine." }
Fc1ncccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_1087	null	6.09691	377.36841	3.6132	5	0	2	28	0	1	5	78.959999	66.252998	100.7157	48.189999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	9	0	0	1	8	0	1	0	1	0	0	0	0	1	1	0	0	0	0	3	0	0	0	1	0	0	0	0	0	0	0	3.5104	1.4782	0	0	27.3853	0	0	1.0019	11.279	0	-0.0525	0	8.8118	0	0	0	0	6.1555	4.8617	0	0	0	0	22.686399	0	0	0	16.388	0	0	0	0	0	0	0	3.5104	1.4782	0	0	3.0428	0	0	1.0019	1.4099	0	-0.0525	0	8.8118	0	0	0	0	6.1555	4.8617	0	0	0	0	7.5621	0	0	0	16.388	0	0	0	0	0	0	0	160	462	198	477	53	21.671013	2.036364	2.168346	0.214813	1,827	4.833334	25.774467	27	2.629008	0.198633	67.23838	116.22518	135.81679	62	8,218	14,518	22.714285	11	8,767	26,913	130.5	90	1,134	96	34.002453	6.244769	2.207422	573	258	9.214286	1.316327	14.977746	8.70506	6.615853	5.077438	3.600806	2.307498	0.53492	0.272033	0.13783	0.072535	0.037122	0.01876	1,225.9637	142.19205	2.571172	6,120	0.816099	6.5	4.222222	2.472222	2.201111	1.278056	0.945351	0.520869	0.319248	0.15125	0.074176	0.203125	0.087963	0.046646	0.042329	0.025561	0.021985	0.014469	0.011402	0.007961	0.006743	0.46144	6,551	70.188576	116.22518	86.44976	15	18	51	0	18	0	0	0	16	0	25	0	0	0	0	0	0	0	0	0	0	0	0	1,391.7024	1,392.9862	1,390.9823	1,777.9386	1,872.9667	1.846584	1.84515	1.847191	1.477113	1.411135	12	6	1	1.412792	19.302753	13.603322	12.636036	11.410147	9.660747	7.65621	19.302753	13.603322	12.636036	11.410147	9.660747	7.329747	0.689384	0.425104	0.263251	0.163002	0.099595	0.062116	3.784655	276.02698	19.878151	7.888211	5.988377	5.600109	0.592389	0.364756	0.20935	0.126365	66.25	0	0	1	4	0	0	0	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	385.952	0	385.952	32.383957	62.81855	40.27565	39.925522	18.911983	32.970783	0	0	8.022072	150.64349	29.003626	12.853045	19.148586	17.775217	0	8.579997	62.016308	30.86437	173.67946	14.250296	0	17.781103	0	0	1,087	2'-(2-fluoropyridin-3-yl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine	{ "generated_text": "The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted at position 1 by a 4-amino-3,5-dimethoxyphenyl group. It is an epoxide, a member of abicycloalkanes, a primary amino compound and a secondary amino compound." }
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCN(CC1)C(=O)C	BACE_1088	null	6.09691	404.5047	2.2951	4	0	4	30	0	1	4	80.279999	64.751999	117.5245	52.387001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	3	4	0	0	8	1	0	3	4	0	1	0	1	0	0	0	0	2	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	11.8771	11.2005	0	0	30.4014	1.9848	0	5.7394	9.6474	0	0.5941	0	9.9523	0	0	0	0	14.8896	0	4.0621	0	0	15.8955	7.8846	0	0	0	0	0	0	0	0	0	0	0	3.959	2.8001	0	0	3.8002	1.9848	0	1.9131	2.4118	0	0.5941	0	9.9523	0	0	0	0	7.4448	0	4.0621	0	0	15.8955	7.8846	0	0	0	0	0	0	0	0	0	0	0	162	384	195	406	52	21.671013	1.904762	2.059302	0.214813	2,391	5.496552	27.777491	24	2.851933	0.212323	614.3045	122.72949	151.45807	64	10,275	16,204	28.613333	11	10,582	26,054	159.39999	107	1,572	126	26.438137	4.775087	1.980236	682	319	10.633333	1.566667	17.760067	10.353567	8.013501	6.199815	4.377044	2.695579	0.592002	0.313744	0.166948	0.093937	0.052735	0.026956	1,833.3334	151.77318	3.672524	1,080	0.941233	7.5	4.666667	2.513889	1.784445	1.465833	0.8278	0.704046	0.445484	0.265008	0.193146	0.227273	0.097222	0.048344	0.035689	0.029317	0.018396	0.016763	0.011723	0.008549	0.009657	0.493275	9,726	72.096489	122.72949	89.866234	15.5	24	62	0	0	0	0	0	13	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,963.8154	1,965.0392	1,964.0475	2,324.4675	2,415.0874	1.80383	1.802785	1.80364	1.556095	1.504426	14	7	1	1.483748	21.302753	14.424689	13.276268	11.498343	9.021483	6.591521	21.302753	14.424689	13.276268	11.498343	9.021483	6.335778	0.710092	0.437112	0.276589	0.174217	0.108693	0.066692	3.942357	281.87683	23.168043	9.868055	7.828403	7.620785	0.589762	0.357312	0.187755	0.109179	64.75	0	0	1	3	0	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	513.9989	0	513.9989	66.707481	73.653259	53.041622	6.227583	25.972546	5.065188	0	0	0	283.33121	9.751966	40.498199	10.411777	0	0	42.899986	48.572056	201.23795	129.04805	27.123116	4.455788	0	0	0	1,088	1-[4-[4-amino-2-[3-(3-methoxyphenyl)phenyl]-5-methylimidazol-2-yl]piperidin-1-yl]ethanone	{ "generated_text": "The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organonitrogen heterocyclic compound, a member of acetamides, a member of cyclopropanes and a tertiary amino compound. It derives from an amiloride." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ncccc2)cc1	BACE_1089	null	6.091515	452.93481	6.7178	3	1	6	33	0	0	5	65.959999	70.113998	129.6723	65.531998	0	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	17	0	0	0	9	0	0	0	1	0	0	0	0	0	2	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	2.0172	0	0	57.169102	0	0	0	17.0467	0	0	0	9.1143	0	0	0	0	0	11.814	0	3.7281	0	0	7.5505	0	0	0	0	0	0	0	0	8.0572	0	0	0	2.0172	0	0	3.3629	0	0	0	1.8941	0	0	0	9.1143	0	0	0	0	0	5.907	0	3.7281	0	0	7.5505	0	0	0	0	0	0	0	0	8.0572	0	0	176	421.60495	207	475.11111	51	25.542213	2.084211	2.168437	0.197866	3,335	6.316288	30.634441	25	2.917703	0.223119	43.874821	136.56746	174.40723	69.333336	14,803	23,207.111	37.768597	10	15,948	38,641.891	202.12122	136	2,182	169	19.775297	2.429502	1.169886	876	397	12.030303	1.908173	17.727264	10.524013	7.51801	5.289146	3.615169	2.056122	0.53719	0.284433	0.147412	0.077782	0.041554	0.021197	2,557.5334	254.15633	4.084929	6,480	0.853298	5.5	3.111111	2.034722	1.627778	0.9975	0.755873	0.464427	0.413958	0.241258	0.1556	0.148649	0.061002	0.039897	0.03322	0.019183	0.014821	0.009106	0.009408	0.006702	0.005985	0.341987	15,546	78.604515	136.56746	102.69945	15.916667	42	28	0	0	32	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	2,420.0559	2,436.5139	2,420.1423	3,290.436	3,489.1475	1.661523	1.652656	1.661404	1.239653	1.171154	15	8	0.875	1.211296	23.122746	16.458511	14.75935	12.558221	10.407157	7.101366	22.622746	16.169836	14.388558	12.199807	10.098165	6.54805	0.685538	0.437023	0.282129	0.179409	0.116071	0.071174	4.449408	314.07925	25.119978	12.129059	11.370138	9.232779	0.575902	0.33445	0.186533	0.105094	70.111115	0	0	1	4	0	0	0	0	33	37	29	29	5	5	1	1	53	-24	0.878788	-1.655173	0.172414	486.07666	0	486.07666	6.176333	150.13301	49.717415	20.421591	3.611739	6.982158	13.584602	0	14.433347	221.01646	-0.300915	22.352739	18.883535	0	0	86.967056	79.176308	19.093416	225.39944	27.097986	7.407086	0	0	0	1,089	6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a additional (2-chloro-3-thienyl)methyl substituent at position 4 It has a role as a Hsp90 inhibitor. It is a member of pyrazolidines, a member of thiophenes and an organochlorine compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)CC(C)C	BACE_1090	null	6.091515	473.61829	4.528	2	3	10	34	0	2	3	65.940002	80.750999	130.12711	58.838001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	3	8	0	0	7	3	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	14.2127	26.252899	0	0	26.868999	5.1298	0	1.3781	10.0209	0	2.0254	0	0	5.7493	5.8256	0	0	0	0	0	0	18.021999	16.487	0	0	0	0	34.791	0	0	0	0	0	0	0	4.7376	3.2816	0	0	3.8384	1.7099	0	1.3781	2.0042	0	2.0254	0	0	5.7493	5.8256	0	0	0	0	0	0	18.021999	16.487	0	0	0	0	17.3955	0	0	0	0	0	0	0	172	421	196	380	51	23.057306	1.813333	1.970241	0.208255	3,610	6.434938	31.248585	21	2.893246	0.218547	5,916.293	139.84898	181.5336	74	14,966	23,704	34.491348	11	15,066	36,706	212.35294	150	2,120	142	46.107822	5.686693	2.333273	839	405	11.911765	1.686851	20.619099	12.506296	10.31116	6.872788	5.310413	3.096396	0.606444	0.347397	0.206223	0.114546	0.068082	0.039195	3,216.1667	159.67357	5.517501	216	1.042191	9.5	3.333333	2.6875	1.755556	1.388889	0.996735	0.777778	0.48904	0.325625	0.318029	0.263889	0.066667	0.052696	0.033124	0.02572	0.018458	0.014957	0.00998	0.007942	0.008155	0.493433	16,837	78.523125	139.84898	100.70782	19	4	14	0	28	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	3,160.9346	3,164.3674	3,159.002	3,797.2534	3,983.8408	1.857199	1.855341	1.857947	1.556195	1.487718	15	8	0.875	1.634667	24.716969	16.164341	15.206903	10.891595	9.497605	6.089764	24.716969	16.164341	15.206903	10.891595	9.497605	6.089764	0.72697	0.449009	0.304138	0.181527	0.121764	0.077086	4.273787	308.61591	28.453619	13.432899	12.12486	11.241606	0.57898	0.31108	0.174241	0.097065	80.75	0	0	0	3	0	0	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	653.36938	23.105251	630.26416	72.243492	54.002094	68.80648	21.32432	7.938765	11.360349	0	0	35.550434	382.14346	18.41943	24.717337	35.550434	0	0	50.8008	46.852875	304.68671	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,090	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate acid of an amorolfine." }
O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#N)ccc1)N)C	BACE_1091	null	6.08991	362.38519	0.3208	5	1	4	27	0	1	3	124.47	69.418999	98.217201	44.451	1	1	0	0	1	0	1	1	1	0	1	0	1	0	1	0	1	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	7	0	1	3	4	0	1	0	1	0	1	0	1	1	1	1	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	7.8329	1.7804	0	0	20.8139	0	2.6109	3.1876	5.6321	0	-0.0657	0	9.4401	0	4.4554	0	9.9515	6.4486	5.1726	3.2918	0	0	30.861099	0	0	0	0	0	0	0	0	0	0	0	0	3.9164	1.7804	0	0	2.9734	0	2.6109	1.0625	1.408	0	-0.0657	0	9.4401	0	4.4554	0	9.9515	6.4486	5.1726	3.2918	0	0	15.4305	0	0	0	0	0	0	0	0	0	0	0	0	142	410	168	409	46	18.492958	1.810056	1.983622	0.23254	1,952	5.561254	25.854246	20	2.903036	0.243436	1,113.0714	102.01522	133.77249	59	8,257	14,873	23.058985	10	8,355	26,680	144.59259	105	1,069	122	36.524586	5.64803	2.398299	629	299	11.074074	1.711934	14.93126	8.210877	6.415416	4.337293	2.934057	1.436602	0.55301	0.283134	0.152748	0.07886	0.043148	0.021442	1,564.3334	97.095772	4.667278	216	0.849401	7.5	4.222222	2.5625	1.937778	0.951389	0.55102	0.428819	0.295792	0.204375	0.173248	0.258621	0.100529	0.055707	0.047263	0.027183	0.017775	0.015315	0.012325	0.008516	0.009118	0.543232	8,277	61.543655	102.01522	80.676994	15	106	74	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,524.738	1,526.3951	1,524.9977	1,918.9852	2,025.5907	1.986627	1.984484	1.986294	1.586263	1.50446	14	7	1	1.558524	19.604084	12.829555	11.948371	10.150257	8.035059	4.884028	19.604084	12.829555	11.948371	10.150257	8.035059	4.884028	0.726077	0.442398	0.284485	0.18455	0.118163	0.072896	3.729648	228.97351	21.702734	9.212018	7.077505	7.404666	0.592887	0.356487	0.18132	0.093937	69.416664	0	0	0	3	0	0	0	0	27	29	18	18	3	3	1	1	33	-15	0.666667	-1.666667	0.166667	425.82596	0	425.82596	48.879097	45.658558	126.64725	10.921895	32.102867	4.684363	4.699446	0	0	152.23247	0	58.436535	16.668028	18.28244	0	17.159994	59.589703	81.350906	112.23376	52.254372	-5.821429	7.98017	7.691464	0	1,091	N-[3-(3-amino-1,5-dimethyl-6-oxo-2H-pyrazin-5-yl)phenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrrolopyrimidines that is 2-amino-5-(4-cyanophenyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide carrying additional 2-cyano-4-(4-methylpiperazin-1-yl)-3-(4-methylpiperazin-1-yl)ethyl and 3-aminopropyl groups at positions 4 and 6 respectively. It is a potent inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a member of piperazines, a nitrile, an aromatic amine, a primary amino compound, a secondary amino compound and a dicarboxylic acid diamide." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCC2=O)ccc1	BACE_1092	null	6.086186	500.60049	2.4593	3	3	9	36	0	2	4	86.25	89.084999	132.20911	59.500999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	10	0	0	7	2	0	2	5	0	1	0	0	1	1	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	3.7921	29.710501	0	0	25.195299	2.3245	0	2.9089	8.7409	0	1.8093	0	0	5.5766	5.7482	0	0	0	0	3.841	0	17.9037	32.875099	0	0	0	0	34.665901	0	0	0	0	0	0	0	3.7921	2.971	0	0	3.5993	1.1623	0	1.4545	1.7482	0	1.8093	0	0	5.5766	5.7482	0	0	0	0	3.841	0	17.9037	16.437599	0	0	0	0	17.332899	0	0	0	0	0	0	0	188	495	219	450	56	25.542213	1.886463	2.032987	0.197866	4,171	6.620635	32.716675	25	2.89913	0.212458	2,915.5813	153.85789	195.38599	79.5	17,803	29,643	37.611111	12	18,488	50,534	231.72223	163	2,474	140	54.703121	5.719362	2.356341	925	434	12.055555	1.728395	20.811422	12.910913	10.21207	7.5331	5.419429	3.43056	0.578095	0.331049	0.185674	0.107616	0.062292	0.036111	3,650.5	253.79814	5.706197	1,080	0.993147	9	4.222222	2.8125	1.725556	1.534722	1.048073	0.735296	0.492087	0.351867	0.318029	0.230769	0.076768	0.050223	0.030273	0.026461	0.017764	0.012678	0.009113	0.007819	0.007396	0.461867	20,001	85.718758	153.85789	108.35853	20.25	18	53	0	54	0	0	0	28	0	60	0	0	0	0	0	0	4	0	0	0	0	0	3,589.8809	3,594.5212	3,587.9885	4,504.1348	4,766.6011	1.611416	1.609519	1.611943	1.300754	1.233947	15	8	0.875	1.396539	25.708532	17.253658	16.043449	12.55214	10.345363	7.085958	25.708532	17.253658	16.043449	12.55214	10.345363	6.699875	0.714126	0.442401	0.291699	0.179316	0.118912	0.074443	4.473664	345.56174	28.879349	13.294972	12.088172	10.665281	0.583289	0.331176	0.183039	0.099507	89.083336	0	0	1	3	0	0	0	0	36	39	23	23	4	4	1	1	42	-19	0.638889	-1.652174	0.173913	640.60724	1.780932	638.82629	68.561363	71.162086	94.724991	0	5.29251	16.044712	0	0	35.550434	349.27115	18.41943	42.655674	35.997692	0	0	21.609356	54.478653	287.12445	108.20742	23.302103	7.98017	16.168497	0	24.663788	1,092	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." }
Clc1cc2CC(N=C(NC(Cc3cscc3-c3occn3)C(=O)[O-])c2cc1)(C)C	BACE_1093	null	6.086186	428.9119	2.5706	3	0	6	29	0	1	4	118.79	70.862999	108.0536	50.569	1	1	0	0	1	1	0	1	1	0	1	0	0	0	1	0	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	2	2	0	0	7	1	0	2	6	0	1	0	0	0	1	0	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	8.892901	3.9454	0	0	21.1952	0.0318	0	0.9617	10.6975	0	0.9886	0	0	0	5.1627	0	0	7.0907	5.3652	0	0	0	0	0	6.7774	14.3603	19.472099	0	0	2.3134	0	0	7.7151	0	0	4.4464	1.9727	0	0	3.0279	0.0318	0	0.4809	1.7829	0	0.9886	0	0	0	5.1627	0	0	7.0907	5.3652	0	0	0	0	0	6.7774	14.3603	19.472099	0	0	2.3134	0	0	7.7151	0	0	158	401.04938	186	404.11111	44	20.977865	1.901639	2.061378	0.218333	2,213	5.450739	27.093344	24	2.66888	0.216952	691.93933	115.6151	145.32739	62.833332	9,668	15,337	22.625446	11	10,132	24,904.926	152.6207	107	1,323	99	34.640533	4.939298	2.864679	643	296	10.206897	1.386445	15.9384	9.132457	7.619129	4.784316	3.264171	2.198249	0.5496	0.285389	0.162109	0.079739	0.04411	0.022898	1,835.8286	156.97061	4.494747	875	0.856168	7.5	3.555556	2.277778	1.893889	1.316111	0.955918	0.536458	0.419249	0.250949	0.137431	0.234375	0.07565	0.051768	0.041171	0.028611	0.021243	0.013411	0.012331	0.008365	0.006544	0.486925	8,865	68.531555	115.6151	94.409447	15.111111	16	46	16	0	24	0	0	16	16	0	30	0	0	0	11	0	0	0	0	0	0	0	1,781.5967	1,806.5852	1,781.4883	2,266.1191	2,373.0278	1.754091	1.733851	1.754081	1.386994	1.324137	13	7	0.857143	1.425877	21.449202	14.609976	14.423276	11.233847	8.73222	7.849027	20.595648	13.821301	13.549576	10.415471	8.023677	6.028763	0.710195	0.431916	0.288289	0.173591	0.108428	0.070102	3.923709	264.73026	23.125431	9.840098	10.410482	7.846777	0.595484	0.333632	0.18383	0.111047	68.861115	0	0	2	2	0	0	0	0	29	32	20	22	4	2	0.5	2	42	-20	0.689655	-2	0.1	444.78342	25.13673	419.6467	54.396797	27.267641	100.4819	45.746441	19.313204	1.91697	0	0	0	195.66046	51.836605	16.485821	9.441768	15.935058	0	35.487076	58.771286	121.22762	89.419281	39.155045	0	7.023863	0	0	1,093	None	{ "generated_text": "The molecule is the monocarboxylic acid anion formed by deprotonating tert-butylcarbamoyl amino acid; major species at pH 7.3. It is a conjugate base of a tert-butylcarbamoyl amino acid." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc([nH]n1)C([NH3+])(Cc1ccccc1)C)C	BACE_1094	null	6.085128	551.65552	1.9685	4	3	9	39	0	3	4	144.07001	97.002998	149.73241	69.767998	1	1	0	0	1	1	0	1	1	0	1	1	0	0	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	4	1	0	0	12	1	0	1	8	0	1	1	0	0	1	1	0	0	2	1	0	0	3	0	0	0	0	1	0	0	0	1	0	0	0	15.9491	2.5492	0	0	41.004398	1.0814	0	0.8648	14.2721	0	0.9828	8.3846	0	0	5.3177	5.1275	0	0	13.2611	2.9075	0	0	49.2686	0	0	0	0	16.396	0	0	0	-2.8647	0	0	0	3.9873	2.5492	0	0	3.417	1.0814	0	0.8648	1.784	0	0.9828	8.3846	0	0	5.3177	5.1275	0	0	6.6305	2.9075	0	0	16.422899	0	0	0	0	16.396	0	0	0	-2.8647	0	0	0	208	553.02368	242	492.76923	62	26.640825	1.8	1.980003	0.193743	5,311	7.167341	35.130203	29	3.238005	0.213526	107,067.23	171.71271	217.79297	84.166664	22,463	37,116.23	49.086128	15	23,197	62,893.383	272.35898	187	3,329	216	55.428219	6.268354	5.326806	1,175	555	14.230769	2.106509	22.571224	12.988502	10.713498	6.952399	4.229092	2.442764	0.578749	0.30925	0.172798	0.091479	0.047518	0.023488	4,428	285.02756	5.181309	1,080	0.92775	11.5	5.777778	2.652778	2.771667	2.034722	1.189478	0.980974	0.8292	0.515941	0.40333	0.27381	0.09319	0.042787	0.046194	0.033356	0.0183	0.01635	0.014807	0.009213	0.00761	0.548006	27,690	93.98336	171.71271	123.94331	21.527779	72	117	35	69	0	0	0	16	8	34	0	0	0	12	0	0	0	0	0	0	0	0	4,084.7861	4,192.6318	4,083.9553	5,168.5322	5,339.0645	1.811878	1.768819	1.812054	1.441886	1.394661	19	10	0.9	1.394273	28.621668	19.224693	19.729748	14.888597	10.652863	7.678595	28.371668	18.330355	18.319065	14.087732	10.231268	7.000992	0.727479	0.436437	0.295469	0.185365	0.114958	0.070717	4.667049	385.25241	32.35701	13.821446	13.093004	11.467196	0.603419	0.335428	0.159162	0.090737	96.555557	0	0	1	3	0	0	0	0	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	647.67822	7.06141	640.61682	59.474869	97.65374	159.29599	0	9.606385	10.364537	0	0	17.775217	293.50751	7.06141	25.799721	33.995987	44.705593	0	60.059982	68.803947	179.20445	148.94417	15.946196	18.469645	7.691464	0	36.995682	1,094	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the two tertiary amino groups of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(ccc2cc1)CN(S(=O)(=O)C)C	BACE_1095	null	6.075721	554.4693	0.4705	3	2	10	36	0	1	3	146.50999	89.808998	135.2162	63.081001	1	1	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	0	1	1	0	1	0	0	0	0	0	0	0	0	1	1	0	0	3	3	0	0	7	0	0	3	5	2	0	0	0	0	3	0	0	0	0	1	1	0	4	0	0	0	0	0	0	0	0	1	2	0	0	10.5429	5.7059	0	0	24.3918	0	0	4.489	8.2632	4.3872	0	0	0	0	15.2302	0	0	0	0	3.2371	3.5377	0	61.376202	0	0	0	0	0	0	0	0	-2.5287	15.567	0	0	3.5143	1.902	0	0	3.4845	0	0	1.4963	1.6526	2.1936	0	0	0	0	5.0767	0	0	0	0	3.2371	3.5377	0	15.3441	0	0	0	0	0	0	0	0	-2.5287	7.7835	0	0	186	490.23355	213	418.99146	54	23.580555	1.73494	1.925172	0.205932	4,959	7.871429	33.720577	24	3.327184	0.261267	149,585.08	145.31143	201.59056	78.333336	20,488	33,363.617	45.777779	14	20,667	54,598.367	275.5	203	2,610	186	52.394127	5.587295	4.946441	1,171	565	15.694445	2.433642	20.230579	11.416004	9.051668	5.745343	3.440474	2.214564	0.561961	0.300421	0.164576	0.08839	0.044681	0.024883	4,308.9482	202.35765	7.68418	174	0.901263	11	4.444445	2.854167	2.572778	1.101111	1.065261	0.744827	0.49537	0.3425	0.188658	0.289474	0.080808	0.052855	0.050447	0.022022	0.025363	0.016928	0.013036	0.010074	0.005549	0.561006	29,572	81.694763	145.31143	121.19083	20.111111	101	214	55	0	94	0	0	74	30	0	96	0	0	0	32	0	0	0	0	4	0	0	3,798.4009	3,929.9175	3,798.2649	5,394.7261	5,682.3369	1.803032	1.754839	1.80297	1.279309	1.209457	20	10	1	1.396183	27.870592	18.300114	18.958712	13.490895	10.259468	7.830638	26.620592	16.828426	16.787718	12.028916	9.153297	6.65956	0.739461	0.442853	0.305231	0.18506	0.118874	0.07928	4.550137	320.66385	31.933012	14.348203	14.053941	12.727259	0.598082	0.322807	0.160897	0.092824	93.361115	0	0	1	2	0	0	0	0	36	38	15	17	3	1	0.333333	3	33	-16	0.416667	-2.133333	0.066667	605.3822	10.525093	594.85712	79.692802	51.710144	151.16597	10.921895	6.947922	8.518303	4.298225	0	0	292.12692	-0.300915	35.876671	23.825397	39.954571	0	70.974152	41.568829	192.35796	120.78546	30.337746	0	15.96034	0	34.041992	1,095	None	{ "generated_text": "The molecule is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccccc2)cc1	BACE_1096	null	6.070581	451.94681	7.3266	2	1	6	33	0	0	5	53.07	69.113998	131.5157	66.785004	0	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	18	0	0	0	9	0	0	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	2.0396	0	0	62.0994	0	0	0	17.788401	0	0	0	9.1372	0	0	0	0	0	6.2704	0	3.7604	0	0	7.8803	0	0	0	0	0	0	0	0	8.0841	0	0	0	2.0396	0	0	3.45	0	0	0	1.9765	0	0	0	9.1372	0	0	0	0	0	6.2704	0	3.7604	0	0	7.8803	0	0	0	0	0	0	0	0	8.0841	0	0	176	405.60495	207	461.11111	51	25.542213	2.084211	2.168437	0.197866	3,335	6.316288	30.634441	25	2.917703	0.223119	43.874821	136.56746	174.40723	68.833336	14,803	22,691.111	37.768597	10	15,948	36,981.223	202.12122	136	2,182	169	17.804205	2.450404	1.163969	876	397	12.030303	1.908173	17.857403	10.664216	7.663087	5.407878	3.711578	2.090601	0.541133	0.288222	0.150257	0.079528	0.042662	0.021553	2,557.5334	254.15633	4.084929	6,480	0.864666	5.5	3.111111	2.034722	1.627778	0.9975	0.755873	0.464427	0.413958	0.241258	0.1556	0.148649	0.061002	0.039897	0.03322	0.019183	0.014821	0.009106	0.009408	0.006702	0.005985	0.341987	15,546	78.604515	136.56746	102.24532	15.666667	10	26	0	0	20	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	2,433.5798	2,449.7922	2,433.6296	3,248.865	3,432.3477	1.653841	1.645186	1.653745	1.252484	1.186782	15	8	0.875	1.211296	23.122746	16.458511	14.75935	12.558221	10.407157	7.101366	22.622746	16.169836	14.388558	12.199807	10.098165	6.54805	0.685538	0.437023	0.282129	0.179409	0.116071	0.071174	4.449408	314.07925	25.119978	12.129059	11.370138	9.232779	0.575902	0.33445	0.186533	0.105094	69.111115	0	0	1	4	0	0	0	0	33	37	29	29	5	5	1	1	53	-24	0.878788	-1.655173	0.172414	491.29324	0	491.29324	6.176333	167.293	29.513493	9.499695	3.611739	12.047346	13.584602	0	7.026261	242.54077	9.198779	12.853045	9.441768	0	0	104.12705	79.176308	8.171522	241.22679	27.097986	0	0	0	0	1,096	6-[[2-(2-chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a [4-(4-methylphenyl)-2-(tetrahydrofuran-3-yl)cyclohexyl]methyl group at position 4 and a methyl substituent at position 5. It is a tertiary amino compound, a member of pyrazolidines, a cyclic ketone and a member of oxolanes." }
O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)c2n(ccc2)C)ccc1)N	BACE_1098	null	6.065502	393.48209	3.1191	3	1	4	29	0	1	4	92.720001	65.584999	108.7363	49.104	1	1	0	0	1	1	0	1	1	0	1	0	1	0	1	0	0	1	0	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	2	5	0	0	7	1	0	3	3	0	1	0	1	0	1	0	0	1	0	1	1	0	2	0	0	0	0	0	0	0	0	0	0	0	0	7.9358	15.7935	0	0	24.8592	1.9189	0	3.8656	6.1822	0	0.3153	0	9.8074	0	5.031	0	0	7.1721	0	3.1931	3.3581	0	33.41	0	0	0	0	0	0	0	0	0	0	0	0	3.9679	3.1587	0	0	3.5513	1.9189	0	1.2885	2.0607	0	0.3153	0	9.8074	0	5.031	0	0	7.1721	0	3.1931	3.3581	0	16.705	0	0	0	0	0	0	0	0	0	0	0	0	158	378	193	401	51	20.977865	1.901639	2.061378	0.218333	2,144	5.280788	26.928684	24	2.653976	0.210674	412.08615	117.93146	144.33353	62.5	9,327	14,528	24.537455	11	9,702	23,083	147.86208	102	1,330	100	32.387146	6.34297	2.258964	602	279	9.620689	1.410226	16.889824	10.099464	7.97475	6.198172	4.327254	2.602119	0.582408	0.315608	0.169676	0.09251	0.052771	0.026284	1,745.7333	149.26712	4.104583	900	0.946825	6.5	4.666667	3.548611	1.878889	1.121944	0.765941	0.488733	0.365583	0.249066	0.195702	0.203125	0.099291	0.069581	0.036841	0.022439	0.017408	0.01481	0.013057	0.008895	0.007828	0.485446	8,388	69.978935	117.93146	87.096367	15.25	54	53	0	0	0	0	0	8	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,768.9048	1,770.6434	1,769.1775	2,183.2117	2,295.1797	1.802278	1.80057	1.802012	1.476723	1.408711	12	6	1	1.48898	20.595648	13.930395	12.791089	11.481517	8.931704	6.397692	20.595648	13.930395	12.791089	11.481517	8.931704	5.811625	0.710195	0.435325	0.272151	0.171366	0.108923	0.065299	3.84496	271.44852	22.203125	9.24038	7.277201	7.074666	0.592715	0.370508	0.206545	0.112122	65.583336	0	0	2	2	0	0	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	495.95901	0	495.95901	65.296883	45.658558	92.418053	10.921895	12.052158	4.684363	4.699446	0	0	260.22766	-0.300915	48.729717	16.228121	0.447259	0	30.508081	44.45797	226.51823	75.335098	34.807034	3.556777	7.98017	7.691464	0	1,098	N-[3-(2-amino-4-cyclohexyl-1-methyl-5-oxoimidazol-4-yl)phenyl]-1-methylpyrrole-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrrolidines that is 1,2,3,4-tetrahydropyrrolidine-1,4-dione carrying a 3-(dimethylamino)-2-cyclohexyl substituent at position 5. It is a metabolite of the antiplatelet drug, platensimycin. It has a role as a drug metabolite. It is a member of pyrrolidines, a tertiary amino compound, a cycloalkene, a member of cyclohexanols, a ketone, a primary amino compound and a tertiary carboxamide." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(OCc1ccccc1)=O)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_1099	null	6.065502	727.81598	6.3609	6	3	17	53	0	2	5	126.71	131.33701	194.48309	91.630997	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	1	0	0	0	1	0	0	0	0	0	0	0	3	7	0	0	16	2	0	3	8	2	0	0	0	1	1	0	0	0	0	1	1	1	3	2	0	0	0	2	0	0	0	0	0	0	0	12.8613	17.0858	0	0	53.738499	1.6418	0	2.513	12.5361	3.5318	0	0	0	4.881	5.7965	0	0	0	0	3.8483	3.1283	17.9342	53.6478	16.105	0	0	0	35.831001	0	0	0	0	0	0	0	4.2871	2.4408	0	0	3.3587	0.8209	0	0.8377	1.567	1.7659	0	0	0	4.881	5.7965	0	0	0	0	3.8483	3.1283	17.9342	17.882601	8.0525	0	0	0	17.915501	0	0	0	0	0	0	0	270	779	313	725	83	37.391384	1.881657	2.024854	0.163536	12,185	8.842526	44.798275	32	3.443929	0.190636	296,327.78	260.76657	323.63165	117	51,374	86,251	86.970451	17	53,416	149,474	459.81131	305	8,205	362	84.15818	7.184243	2.491138	1,882	889	16.773584	2.314703	30.058214	17.559748	12.973273	8.958509	5.944984	3.598852	0.567136	0.308066	0.166324	0.089585	0.047943	0.025524	10,648.954	672.99231	6.043646	6,264	0.924197	11	5.555556	4.076389	3.055	2.212222	1.661451	1.072137	1.049918	0.782832	0.677902	0.192982	0.071225	0.049113	0.037256	0.026336	0.018258	0.011406	0.011052	0.007907	0.006779	0.425535	75,102	130.41208	260.76657	161.48993	30	34	166	0	72	0	0	0	138	0	132	0	0	0	0	0	0	4	0	0	0	0	0	9,976.4043	9,988.6641	9,974.8232	13,284.26	14,134.518	1.548525	1.546698	1.548637	1.175867	1.107642	22	11	1	1.269261	37.906837	25.553284	22.708889	18.64854	14.779976	10.293876	37.906837	25.553284	22.708889	18.64854	14.779976	10.056876	0.715223	0.448303	0.29114	0.186485	0.119193	0.073948	5.747643	580.80707	43.994156	22.145012	18.792709	18.382095	0.574483	0.332032	0.174664	0.097595	131.33333	0	0	1	4	0	0	0	0	53	57	27	29	5	3	0.6	1.666667	55	-26	0.509434	-1.925926	0.111111	899.58789	1.780932	897.80695	84.177307	145.33846	123.22889	31.130783	14.051575	16.425537	4.298225	0	35.550434	445.38669	37.923359	53.256393	43.034393	0	0	74.815071	86.283913	210.58366	300.04211	35.014828	0	15.87979	8.072289	34.682064	1,099	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
O(CCCC)c1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3	BACE_1100	null	6.060481	395.53769	4.5691	3	0	6	29	0	1	5	67.919998	58.167	112.8434	47.991001	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	2	9	0	0	4	3	0	2	2	0	2	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	9.0068	29.703899	0	0	16.376301	8.1755	0	3.4551	5.1484	0	2.3028	0	10.2137	0	0	0	0	7.7024	0	3.4625	0	0	18.381701	9.0767	0	0	0	0	0	0	0	0	0	0	0	4.5034	3.3004	0	0	4.0941	2.7252	0	1.7276	2.5742	0	1.1514	0	10.2137	0	0	0	0	7.7024	0	3.4625	0	0	18.381701	9.0767	0	0	0	0	0	0	0	0	0	0	0	168	328	211	359	56	21.958694	1.977273	2.13229	0.213401	2,062	5.078818	26.748466	29	2.680007	0.205144	190.69872	122.31421	142.94284	61.5	9,165	12,504	26.891796	12	9,646	17,631	142.20689	92	1,456	161	27.245497	6.749663	2.121238	680	303	10.448276	1.612366	17.693687	11.340608	9.96886	8.084498	7.06151	4.485669	0.610127	0.343655	0.195468	0.106375	0.064196	0.033475	1,535.1666	172.29465	3.209894	3,840	1.030964	8	4.444445	3.729167	1.833889	1.323611	1.123356	0.556441	0.236843	0.161566	0.131417	0.242424	0.087146	0.066592	0.033343	0.023636	0.024421	0.018548	0.012465	0.008976	0.00773	0.517552	7,968	73.413094	122.31421	86.603859	14.25	6	30	0	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,767.5	1,768.397	1,767.7507	2,171.2441	2,261.5161	1.628278	1.627502	1.628072	1.358696	1.310837	13	7	0.857143	1.402122	20.225405	13.971112	13.280884	11.975311	10.595215	7.536831	20.225405	13.971112	13.280884	11.975311	10.595215	7.336847	0.697428	0.423367	0.260409	0.15757	0.09632	0.056875	3.8442	291.66541	20.877869	7.847751	6.035714	5.649804	0.595813	0.365637	0.210305	0.123875	58.166668	0	0	1	4	0	0	0	0	29	33	21	25	5	1	0.2	5	49	-24	0.724138	-2.285714	0.047619	516.80835	0	516.80835	74.134933	21.235199	45.990231	9.751966	12.353073	5.065188	0	0	0	348.27777	9.751966	30.791382	9.706819	0.447259	0	31.915081	46.730782	278.99042	76.865974	20.071724	3.556777	7.98017	0	0	1,100	5-(1-adamantyl)-2-amino-5-(4-butoxyphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a 3-(dimethylamino)propyl substituent at position 4 and a pentyl substituent at position 5. It is a metabolite of the antihypertensive drug, esmolol. It has a role as a drug metabolite. It is a member of pyrazolidines, a tertiary amino compound and a biaryl." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nn(cc1)CC(C)(C)C	BACE_1101	null	6.060481	435.53049	2.5943	3	3	10	31	0	2	3	83.760002	76.000999	111.4511	50.765999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	4	4	0	0	5	2	0	1	4	0	2	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	0	19.039101	11.1336	0	0	16.3503	2.2746	0	1.2746	5.6199	0	3.8784	0	0	5.2503	5.5941	0	0	0	7.627	0	4.1635	17.167101	15.9583	0	0	0	0	33.922699	0	0	0	0	0	0	0	4.7598	2.7834	0	0	3.2701	1.1373	0	1.2746	1.405	0	1.9392	0	0	5.2503	5.5941	0	0	0	7.627	0	4.1635	17.167101	15.9583	0	0	0	0	16.961399	0	0	0	0	0	0	0	164	433	188	393	42	20.572401	1.754717	1.94182	0.220474	2,998	6.447312	29.295664	23	2.906327	0.243657	9,855.417	119.85571	162.61375	69	12,477	20,652	32.035381	12	12,547	33,523	193.41936	138	1,718	125	46.140327	5.542233	2.346848	774	373	12.032258	1.841831	18.660154	10.742023	9.911369	5.516172	3.876779	2.603989	0.60194	0.325516	0.202273	0.100294	0.057862	0.032148	2,717.3333	147.5634	5.913378	90	0.976547	11	3.222222	2.854167	1.688333	1.240278	0.89229	0.781285	0.409218	0.264992	0.294164	0.333333	0.070048	0.067956	0.037519	0.028844	0.021763	0.017756	0.01106	0.009464	0.009489	0.597744	14,336	69.349075	119.85571	91.472076	18	27	46	0	74	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	2,555.4031	2,559.4238	2,553.78	3,367.0227	3,612.1667	1.761422	1.758873	1.762144	1.353922	1.267382	15	8	0.875	1.511319	22.81119	14.454946	14.927924	9.696655	7.858148	5.888619	22.81119	14.454946	14.927924	9.218103	7.858148	5.39837	0.735845	0.438029	0.304652	0.177271	0.117286	0.072951	4.125256	267.30914	25.504347	11.841005	13.243766	9.741841	0.599987	0.305127	0.164099	0.093586	77.5	1	0	1	1	0	0	0	0	31	33	14	14	3	3	1	1	25	-11	0.451613	-1.571429	0.214286	579.60858	6.230293	573.37823	72.62014	38.158733	92.886002	15.371257	2.646255	11.360349	4.988153	0	35.550434	306.02722	18.41943	26.504679	35.550434	11.530024	0	30.917171	25.28721	253.67908	108.59799	28.290257	7.98017	8.188327	0	24.663788	1,101	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2O	BACE_1102	null	6.060481	677.80042	3.4482	5	5	13	49	0	6	5	135.58	122.585	180.2744	81.838997	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	3	8	0	0	11	5	0	3	7	0	1	0	0	1	2	0	0	0	0	1	0	2	3	0	0	0	0	2	0	0	0	0	0	0	0	14.0282	20.9135	0	0	39.1036	6.8347	0	4.8073	12.6072	0	0.7141	0	0	4.9536	12.6512	0	0	0	0	4.2965	0	34.013802	58.500999	0	0	0	0	36.75	0	0	0	0	0	0	0	4.6761	2.6142	0	0	3.5549	1.3669	0	1.6024	1.801	0	0.7141	0	0	4.9536	6.3256	0	0	0	0	4.2965	0	17.006901	19.500299	0	0	0	0	18.375	0	0	0	0	0	0	0	258	677	306	628	84	34.213329	1.84326	2.010194	0.170963	8,920	7.585034	41.34108	34	2.983042	0.174581	401,797.97	244.7016	288.02621	108	37,828	62,320	60.004997	18	39,386	106,124	364.08163	243	5,933	245	87.476547	7.439591	2.492209	1,350	636	12.979591	1.698459	28.294123	17.116419	13.560569	10.355594	7.302641	4.576939	0.577431	0.322951	0.178429	0.102531	0.057052	0.032928	7,734.9331	527.20978	5.006934	6,300	0.968854	12	6.666667	4.819445	3.446111	2.348056	1.44898	1.344671	0.98919	0.960015	0.742681	0.226415	0.087719	0.057374	0.040542	0.027953	0.016655	0.013583	0.009604	0.009412	0.007006	0.489257	46,611	124.84657	244.7016	146.86409	27.5	33	121	0	70	0	0	0	88	0	104	0	0	0	0	0	0	4	0	0	0	0	0	7,912.4287	7,922.1499	7,910.3691	9,981.8008	10,560.617	1.53853	1.536689	1.538755	1.224335	1.159249	16	8	1	1.373378	35.293953	23.410761	21.63349	17.909105	14.861853	9.95715	35.293953	23.410761	21.63349	17.909105	14.861853	9.701407	0.720285	0.441712	0.284651	0.177318	0.116108	0.072399	5.213868	550.21674	40.075737	18.277328	14.326023	14.948519	0.587512	0.34775	0.190623	0.101601	122.58334	0	0	1	4	0	0	0	0	49	53	27	29	5	3	0.6	1.666667	55	-26	0.55102	-1.925926	0.111111	856.66266	1.780932	854.88171	86.25869	105.48208	155.25391	0	10.58502	16.425537	0	0	35.550434	447.10696	34.805656	60.594009	43.034393	0	0	85.120789	49.49913	305.80869	179.1611	33.657936	7.98017	32.336994	0	24.663788	1,102	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." }
S1(=O)(=O)CC(Cc2cc(CC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_1103	null	6.060481	463.6283	2.8728	2	3	7	32	0	4	3	105.38	77.667999	126.5384	57.175999	1	1	0	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	4	5	0	0	6	3	0	0	6	0	1	0	1	1	0	0	0	0	0	0	0	1	2	0	0	0	0	1	0	0	0	1	0	0	0	19.6409	11.7119	0	0	24.4874	4.2295	0	0	13.6119	0	1.8221	0	9.6082	5.0745	0	0	0	0	0	0	0	17.6514	35.439899	0	0	0	0	18.6008	0	0	0	-2.3073	0	0	0	4.9102	2.3424	0	0	4.0812	1.4098	0	0	2.2687	0	1.8221	0	9.6082	5.0745	0	0	0	0	0	0	0	17.6514	17.719999	0	0	0	0	18.6008	0	0	0	-2.3073	0	0	0	170	381.02368	197	308.46155	52	20.977865	1.72973	1.926218	0.218333	3,142	6.334677	29.84981	24	2.923795	0.232021	21,000.559	128.96518	168.35559	68.166664	13,059	19,585.385	32.546875	13	13,124	29,256.615	196.375	140	1,804	120	50.627155	6.226685	5.053434	784	378	11.8125	2.023438	19.735168	11.940034	10.878101	7.108532	5.264344	3.317022	0.616724	0.351177	0.213296	0.116533	0.069268	0.041463	2,603.5	137.09479	5.278019	216	1.053533	10.5	4.444445	3.3125	2.52	1.277778	0.875918	0.809028	0.66188	0.368125	0.169268	0.308824	0.087146	0.063702	0.053617	0.02904	0.020855	0.017978	0.015043	0.010226	0.006269	0.606431	14,815	74.314194	128.96518	101.07369	17.527779	9	37	11	11	0	0	0	12	6	23	0	0	0	7	0	0	0	0	0	0	0	0	2,641.0461	2,706.3071	2,640.1572	3,121.8718	3,189.698	1.871146	1.820595	1.871581	1.588586	1.558952	15	8	0.875	1.578821	23.931435	15.74555	16.48876	12.027524	9.845192	7.192187	23.681435	14.891997	15.202529	11.212749	8.815163	6.266643	0.740045	0.438	0.298089	0.183816	0.115989	0.078333	4.067754	287.48074	27.035738	11.010318	9.920491	9.302252	0.606064	0.337558	0.165888	0.093411	77.222221	0	0	0	3	0	0	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	599.12012	1.780932	597.33917	63.656693	71.510376	86.719269	0	10.58502	10.364537	0	0	17.775217	338.50897	18.41943	12.853045	51.570648	0	0	75.542885	25.879009	209.43065	136.07368	36.498634	0	8.188327	0	24.663788	1,103	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)Oc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1ccc(OC)nc1	BACE_1104	null	6.045757	456.41721	5.3787	5	0	6	33	0	1	4	90.040001	91.835999	114.2653	53.251999	1	0	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	0	0	11	0	0	2	6	0	2	0	1	0	0	0	0	1	1	1	0	0	1	2	0	0	0	3	0	0	0	0	0	0	0	6.9041	0	0	0	32.971401	0	0	1.6355	8.7409	0	-5.2438	0	9.1885	0	0	0	0	6.1804	5.7124	2.6073	0	0	16.2864	12.2372	0	0	0	42.125301	0	0	0	0	0	0	0	3.452	0	0	0	2.9974	0	0	0.8177	1.4568	0	-2.6219	0	9.1885	0	0	0	0	6.1804	5.7124	2.6073	0	0	16.2864	6.1186	0	0	0	14.0418	0	0	0	0	0	0	0	180	600	216	559	58	23.057306	1.833333	2.011149	0.208255	3,156	5.977273	30.210249	27	2.975283	0.211333	6,357.8921	140.49759	172.52158	75.5	13,389	26,453	36.556473	13	13,687	52,400	191.27272	126	2,154	173	53.496147	6.374838	6.077468	837	395	11.969697	1.788797	17.628483	9.745906	7.286803	5.304879	3.577529	2.145739	0.534196	0.27072	0.134941	0.073679	0.038468	0.019686	2,422.4666	183.08305	3.904834	1,080	0.812159	9.5	5.111111	3.486111	2.224444	1.597778	1.126576	0.801268	0.590081	0.500008	0.255282	0.263889	0.09465	0.060105	0.038352	0.028031	0.022991	0.017806	0.013113	0.012195	0.008509	0.551134	14,029	80.598137	140.49759	100.2663	19.75	30	81	0	120	0	0	0	30	0	78	0	0	0	0	0	0	6	0	0	0	0	0	2,404.1191	2,407.5374	2,401.2207	3,230.7415	3,447.998	1.928098	1.925939	1.92966	1.508875	1.430126	16	8	1	1.481761	23.802753	15.636014	15.236669	12.327687	10.031617	7.046237	23.802753	15.636014	15.236669	12.327687	10.031617	6.846252	0.721296	0.434334	0.282161	0.171218	0.107867	0.065829	4.118586	321.60092	25.902712	10.436832	8.46559	8.19219	0.599118	0.346359	0.185836	0.104274	91.833336	0	0	1	3	0	0	0	0	33	36	23	23	4	4	1	1	42	-19	0.69697	-1.652174	0.173913	486.91858	0	486.91858	38.311676	79.693512	66.194153	30.425825	18.911983	59.120605	0	0	7.407086	186.85373	9.751966	40.543346	19.148586	0.447259	54.055416	42.899986	50.148827	70.761917	156.32124	20.071724	10.678825	7.98017	0	4.109308	1,104	2-amino-5-[3-(6-methoxypyridin-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-fluoro-4-methoxyphenyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of pyrazoles, a member of monofluorobenzenes, a carbamate ester, an aromatic ether, a tertiary amino compound, a member of monofluorobenzenes and a biaryl." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CC	BACE_1105	null	6.045757	359.3699	4.1135	3	0	5	26	1	1	3	67.919998	69.584999	93.046303	42.869999	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	1	0	0	8	1	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	2	0	0	0	0	0	0	0	8.0422	2.5259	0	0	26.035299	-2.2557	0	1.9823	7.2099	0	-0.4275	0	9.2116	0	0	0	0	6.2965	0	2.7428	0	0	16.1735	5.9493	0	0	0	29.5576	0	0	0	0	0	0	0	4.0211	2.5259	0	0	3.2544	-2.2557	0	0.9912	1.8025	0	-0.4275	0	9.2116	0	0	0	0	6.2965	0	2.7428	0	0	16.1735	5.9493	0	0	0	14.7788	0	0	0	0	0	0	0	138	428	167	395	46	17.799812	1.803468	1.982995	0.237024	1,572	4.836923	24.420916	20	2.66222	0.215385	786.32434	100.42558	124.01122	58.5	6,579	12,417	22.597633	10	6,497	22,535	120.92308	78	1,116	104	38.297726	6.080993	4.246336	499	240	9.230769	1.343195	14.447462	8.164097	6.001394	4.490315	2.977979	1.8459	0.555672	0.291575	0.146375	0.078777	0.040794	0.021217	1,225.7333	78.899681	2.898489	180	0.874725	7	4	3.111111	1.922222	1.264445	0.865351	0.50698	0.27388	0.210633	0.070299	0.25	0.097561	0.067633	0.041787	0.028099	0.024038	0.018777	0.013042	0.01239	0.006391	0.553327	5,686	60.874416	100.42558	78.691978	15.25	6	30	0	54	0	0	0	7	0	22	0	0	0	0	0	0	2	0	0	0	0	0	1,226.887	1,228.6162	1,225.3593	1,627.6954	1,734.5593	2.276758	2.27419	2.278657	1.793537	1.701556	12	6	1	1.788006	18.896976	12.379083	11.426574	9.741342	7.801994	5.59632	18.896976	12.379083	11.426574	9.741342	7.801994	5.396336	0.726807	0.44211	0.278697	0.170901	0.106877	0.065809	3.516455	228.34178	20.612364	8.491295	6.199598	6.731756	0.58899	0.355656	0.195868	0.111926	69.583336	0	0	1	2	0	0	0	0	26	28	17	17	3	3	1	1	31	-14	0.653846	-1.647059	0.176471	418.17468	0	418.17468	40.088085	62.533512	56.947674	9.751966	53.682526	5.065188	0	0	0	190.10574	0	40.543346	9.706819	36.484203	0	61.785709	29.263084	99.977264	91.162437	31.029167	3.271739	7.98017	0	6.970751	1,105	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-(3-ethylphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-fluoroethyl)pyrazole carrying an additional 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 5. 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 organofluorine compound, a member of pyrazoles, a N-acylpiperazine and a member of monofluorobenzenes." }
Fc1c(cccc1OC)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_1106	null	6.045757	406.4064	4.3634	5	0	3	30	0	1	5	75.300003	70.419998	108.3211	51.915001	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	2	1	0	0	9	0	0	1	9	0	1	0	1	0	0	0	0	1	0	0	0	0	0	4	0	0	0	1	0	0	0	0	0	0	0	6.8603	1.5066	0	0	28.560699	0	0	1.032	13.157	0	-0.0322	0	8.9142	0	0	0	0	6.2545	0	0	0	0	0	30.1775	0	0	0	17.724001	0	0	0	0	0	0	0	3.4302	1.5066	0	0	3.1734	0	0	1.032	1.4619	0	-0.0322	0	8.9142	0	0	0	0	6.2545	0	0	0	0	0	7.5444	0	0	0	17.724001	0	0	0	0	0	0	0	170	490	211	500	58	22.769625	1.98895	2.136112	0.209567	2,236	5.14023	27.376804	28	2.689246	0.197701	182.29097	127.8003	149.51921	66.5	9,915	17,283	25.466667	12	10,481	31,429	149.06667	103	1,382	116	37.395615	6.914167	2.159828	661	300	10	1.333333	16.43878	9.374302	7.095897	5.501552	3.890825	2.485577	0.547959	0.275715	0.139135	0.073354	0.037775	0.01912	1,531.7461	166.52428	2.929313	6,120	0.827144	7	4.666667	2.784722	2.512222	1.396111	0.96576	0.658022	0.394826	0.241566	0.156211	0.205882	0.091503	0.048012	0.044074	0.025854	0.020548	0.016451	0.011613	0.008947	0.008678	0.472884	8,514	75.718834	127.8003	92.803116	16.25	2	44	0	16	0	0	0	44	0	28	0	0	0	0	0	0	0	0	0	0	0	0	1,709.881	1,711.2397	1,709.1459	2,191.5322	2,304.5542	1.822104	1.820877	1.822629	1.461699	1.399421	13	7	0.857143	1.397307	20.880104	14.552011	13.332644	12.287988	10.347505	8.120617	20.880104	14.552011	13.332644	12.287988	10.347505	7.794154	0.696004	0.428	0.261424	0.16384	0.100461	0.062353	3.902964	302.06635	21.769449	8.706982	6.265148	6.318206	0.590992	0.37237	0.211655	0.123857	70.416664	0	0	1	4	0	0	0	0	30	34	24	28	5	1	0.2	5	55	-27	0.8	-2.25	0.041667	432.20956	0	432.20956	45.077595	71.398552	20.071724	38.755592	18.911983	25.940928	0	0	17.775217	194.27797	38.755592	12.853045	27.482035	0	0	25.739992	53.436314	32.636112	206.55179	19.315483	5.680174	9.75903	0	0	1,106	2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine	{ "generated_text": "The molecule is an organic heterotricyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It is an organic heterotricyclic compound, an aromatic ether, a member of phenols, a tertiary amino compound and an olefinic compound." }
Fc1ncc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1	BACE_1107	null	6.045757	377.36841	3.6132	5	0	2	28	0	1	5	78.959999	66.252998	100.7157	48.189999	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	9	0	0	1	8	0	1	0	1	0	0	0	0	1	1	0	0	0	0	3	0	0	0	1	0	0	0	0	0	0	0	3.5244	1.5205	0	0	27.433001	0	0	1.0327	12.2827	0	0.008	0	8.8349	0	0	0	0	6.1978	4.8617	0	0	0	0	22.7773	0	0	0	15.1708	0	0	0	0	0	0	0	3.5244	1.5205	0	0	3.0481	0	0	1.0327	1.5353	0	0.008	0	8.8349	0	0	0	0	6.1978	4.8617	0	0	0	0	7.5924	0	0	0	15.1708	0	0	0	0	0	0	0	160	462	197	476	52	21.671013	2.036364	2.168346	0.214813	1,869	4.944445	25.912676	27	2.686495	0.204604	73.450661	115.39265	136.40149	62	8,401	15,013	23.714285	11	8,967	28,193	133.5	92	1,162	116	32.092644	5.204906	2.190646	617	277	9.892858	1.336735	14.977746	8.699077	6.643679	5.068064	3.558045	2.307738	0.53492	0.271846	0.13841	0.07345	0.037453	0.018762	1,239.9637	143.81583	2.64068	6,120	0.815538	7	4.222222	2.097222	2.201111	1.361389	0.862902	0.467935	0.328814	0.169059	0.118867	0.21875	0.087963	0.040331	0.044022	0.027783	0.020068	0.013763	0.012647	0.008453	0.009144	0.47378	6,916	69.753777	115.39265	86.34874	15	18	51	0	22	0	0	0	16	0	31	0	0	0	0	0	0	0	0	0	0	0	0	1,415.7024	1,417.0588	1,414.9932	1,818.2343	1,917.7667	1.818381	1.816932	1.818912	1.448032	1.382059	13	7	0.857143	1.38428	19.302753	13.586485	12.730392	11.354002	9.412034	7.660792	19.302753	13.586485	12.730392	11.354002	9.412034	7.334329	0.689384	0.424578	0.265217	0.164551	0.099074	0.062155	3.815833	273.90024	19.878151	7.888211	6.221179	5.600109	0.594048	0.358645	0.201472	0.127302	66.25	0	0	1	4	0	0	0	0	28	32	24	28	5	1	0.2	5	55	-27	0.857143	-2.25	0.041667	385.952	0	385.952	32.383957	62.81855	40.27565	39.925522	18.911983	32.970783	0	0	8.022072	150.64349	29.003626	12.853045	19.148586	17.775217	0	8.579997	62.016308	30.86437	173.67946	14.250296	0	17.781103	0	0	1,107	None	{ "generated_text": "The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted at position 1 by a 4-amino-3,5-dimethoxyphenyl group. It is an epoxide, a member of abicycloalkanes, a primary amino compound and a secondary amino compound." }
S1(Oc2c(N1c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)cccc2)(=O)=O	BACE_1108	null	6.040958	612.63928	4.5959	3	3	11	43	0	3	5	120.93	117.669	153.1651	73.905998	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	3	0	0	17	2	0	1	7	0	1	0	0	1	1	0	0	0	0	1	0	1	3	1	0	0	0	3	0	0	0	1	0	0	0	0	6.714	0	0	54.251301	1.8075	0	0.8175	9.9711	0	-3.9091	0	0	4.537	5.5818	0	0	0	0	2.1146	0	17.2209	47.3493	6.4963	0	0	0	46.957802	0	0	0	-3.7826	0	0	0	0	2.238	0	0	3.1913	0.9038	0	0.8175	1.4244	0	-3.9091	0	0	4.537	5.5818	0	0	0	0	2.1146	0	17.2209	15.7831	6.4963	0	0	0	15.6526	0	0	0	-3.7826	0	0	0	230	693.02368	269	558.53845	69	30.799709	1.897059	2.046789	0.180188	7,173	7.943522	38.192455	32	3.258002	0.214644	11,698.874	195.12479	249.01877	95.666664	30,984	55,696.152	55.136829	15	32,826	105,351.23	333.6279	229	4,499	227	81.203178	6.421423	5.975657	1,381	639	14.860465	2.288805	23.036747	13.955737	10.594937	7.423171	5.183193	3.061434	0.535738	0.296931	0.155808	0.086316	0.047552	0.025301	6,237.4712	481.89957	6.747025	6,264	0.890792	10.5	5.333334	4.076389	2.520556	1.656667	1.138776	0.590313	0.563618	0.530941	0.391291	0.223404	0.078431	0.059078	0.03762	0.024363	0.018076	0.009521	0.009888	0.008704	0.006211	0.469086	41,154	104.76304	195.12479	137.81749	24.777779	18	87	17	93	0	0	0	62	18	216	0	0	0	48	0	0	6	0	0	0	0	0	5,820.4805	5,932.2998	5,817.0151	7,690.2964	8,063.8242	1.428745	1.402663	1.429239	1.091415	1.042359	19	10	0.9	1.167316	30.864309	21.330103	21.093237	16.377443	13.755733	9.866667	30.614309	20.508989	19.830217	15.307225	12.564984	8.540394	0.711961	0.436361	0.291621	0.177991	0.115275	0.073624	5.085064	440.72073	34.652401	15.482323	14.319822	12.476736	0.592137	0.33477	0.178516	0.102946	117.22222	0	0	1	4	0	0	0	0	43	47	27	28	5	4	0.8	1.25	52	-24	0.627907	-1.777778	0.148148	652.94879	1.780932	651.16785	26.947884	165.27211	102.3132	8.454958	63.474167	9.749552	0	4.684363	0	272.05255	18.41943	17.938335	15.23396	87.850845	-0.87756	94.379974	58.290565	43.165501	245.07449	28.719667	0	15.87979	2.773658	26.100143	1,108	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." }
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)C(F)F)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1109	null	6.033858	564.63953	2.5945	3	2	12	39	0	3	3	111.73	107.002	141.916	66.624001	1	1	0	0	1	1	0	1	1	0	1	1	0	0	1	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	0	3	3	0	0	12	2	0	1	6	0	1	1	0	0	1	0	0	0	0	1	0	0	3	1	0	0	0	3	0	0	0	1	0	0	0	11.2838	5.2562	0	0	40.252899	-0.3619	0	0.8819	10.6778	0	-0.0836	7.8431	0	0	5.3323	0	0	0	0	2.9323	0	0	49.485802	9.3028	0	0	0	54.4589	0	0	0	-2.8773	0	0	0	3.7613	1.7521	0	0	3.3544	-0.181	0	0.8819	1.7796	0	-0.0836	7.8431	0	0	5.3323	0	0	0	0	2.9323	0	0	16.4953	9.3028	0	0	0	18.153	0	0	0	-2.8773	0	0	0	200	605.02368	229	454.76923	61	25.542213	1.746269	1.925005	0.197866	5,480	7.395412	35.305218	25	3.254801	0.219737	302,700.28	167.57501	219.09956	86.666664	22,656	39,938.309	47.617355	14	22,907	70,912	281.02563	194	3,394	216	74.217049	6.103576	5.364264	1,163	562	14.410256	2.113084	22.332539	12.853642	10.420656	6.779938	4.12094	2.279316	0.572629	0.313503	0.176621	0.096856	0.051512	0.027462	4,862	211.19798	5.972127	216	0.94051	11.5	5.555556	2.875	2.426667	1.944444	1.138776	0.798611	0.715042	0.6025	0.487297	0.280488	0.094162	0.047131	0.043333	0.032957	0.01898	0.01452	0.013491	0.010388	0.008549	0.55545	29,252	91.104362	167.57501	125.05992	23.277779	22	68	16	76	0	0	0	36	14	118	0	0	0	32	0	0	34	0	0	0	0	0	4,359.0444	4,468.1782	4,355.9082	6,115.4336	6,423.7534	2.004294	1.9587	2.005229	1.439419	1.37224	19	10	0.9	1.599917	29.044317	19.17487	19.278017	14.399063	10.069096	6.656444	28.794317	18.280531	17.867332	13.598199	9.647501	6.360509	0.738316	0.445867	0.302836	0.19426	0.120594	0.076633	4.654254	367.4054	33.821175	15.169699	13.44582	13.155308	0.597955	0.333508	0.150879	0.083568	106.55556	0	0	0	3	0	0	0	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	671.43671	7.06141	664.37524	62.558659	102.52161	116.46101	0	10.296313	10.364537	36.036945	0	17.775217	315.42239	17.065647	17.938335	60.591164	33.175568	0	60.059982	61.144478	144.37579	199.32617	33.740913	-5.251353	7.691464	4.582838	36.995682	1,109	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide." }
S(=O)(=O)(N(c1cc(ccc1C)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C	BACE_1110	null	6.031517	626.70892	5.1757	3	3	13	44	0	3	4	111.7	118.169	163.21159	77.712997	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	0	2	3	0	0	17	2	0	1	7	0	1	0	0	1	1	0	0	0	0	1	0	1	3	0	0	0	0	3	0	0	0	1	0	0	0	7.4648	6.9263	0	0	58.021599	1.9764	0	1.0053	12.6966	0	-3.883	0	0	4.6209	5.8091	0	0	0	0	2.8963	0	17.5301	51.497002	0	0	0	0	47.439899	0	0	0	-3.0127	0	0	0	3.7324	2.3088	0	0	3.413	0.9882	0	1.0053	1.8138	0	-3.883	0	0	4.6209	5.8091	0	0	0	0	2.8963	0	17.5301	17.165701	0	0	0	0	15.8133	0	0	0	-3.0127	0	0	0	228	659.02368	262	537.76923	69	30.106562	1.82069	1.982265	0.182251	7,550	7.980972	38.806377	29	3.258411	0.210144	112,275.99	200.81743	256.03995	96.666664	31,740	55,647.461	57.053719	15	32,767	99,728.617	343.18182	236	4,716	236	78.683273	6.550952	5.696806	1,378	655	14.886364	2.260331	24.628498	14.670045	11.298138	7.526314	5.292193	3.12172	0.559739	0.312129	0.168629	0.092917	0.051884	0.029175	6,708.5	384.3324	6.716972	1,296	0.936386	11	5.333334	3.6875	3.075556	1.9375	1.4	0.623264	0.653817	0.60625	0.433935	0.234043	0.079602	0.053442	0.043318	0.025162	0.02	0.009738	0.011082	0.009473	0.006575	0.485859	43,295	106.16208	200.81743	139.68121	25.277779	18	67	17	93	0	0	0	41	17	165	0	0	0	48	0	0	6	0	0	0	0	0	6,128.3081	6,254.9683	6,124.749	8,022.376	8,411.4893	1.673081	1.642384	1.673648	1.290376	1.231897	19	10	0.9	1.368249	32.157204	21.718874	21.570421	15.566704	12.860309	8.875672	31.907202	20.824537	20.220741	14.841814	11.986154	8.150531	0.725164	0.443075	0.301802	0.183232	0.117511	0.076173	5.044368	445.07455	37.147343	17.121973	15.402805	14.455359	0.590855	0.326026	0.169658	0.09855	117.72222	0	0	0	4	0	0	0	0	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	724.13757	1.780932	722.35663	45.809414	162.72861	102.3132	0	66.120422	9.368727	0	0	0	337.79721	18.41943	17.938335	6.779002	87.850845	-0.87756	102.95997	62.377506	113.59451	249.23097	23.654478	0.230159	15.87979	0	26.100143	1,110	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." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1	BACE_1111	null	6.026872	485.629	4.6126	2	3	9	35	0	2	4	65.940002	81.250999	132.9259	59.898998	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	11	0	0	7	3	0	1	5	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	0	3.8555	36.941502	0	0	27.158199	5.1364	0	1.3864	10.1821	0	2.0437	0	0	5.7799	5.8429	0	0	0	0	0	0	18.0811	16.528299	0	0	0	0	34.862499	0	0	0	0	0	0	0	3.8555	3.3583	0	0	3.8797	1.7121	0	1.3864	2.0364	0	2.0437	0	0	5.7799	5.8429	0	0	0	0	0	0	18.0811	16.528299	0	0	0	0	17.4312	0	0	0	0	0	0	0	182	431	211	396	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	25,746	35.808979	11	17,317	40,582	221.31429	156	2,286	137	46.119007	5.719598	2.327842	896	419	11.971429	1.689796	20.740417	13.194966	10.619655	8.01506	5.615108	3.893105	0.592583	0.347236	0.200371	0.119628	0.067652	0.042316	3,387.3333	241.96097	5.597481	1,080	1.041708	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	104.77962	19	4	14	0	28	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	3,393.0596	3,396.6433	3,391.0752	4,059.1719	4,254.3188	1.574894	1.573375	1.575491	1.326753	1.269987	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	81.25	0	0	1	3	0	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	646.10602	1.780932	644.32513	69.144455	71.162086	68.80648	0	7.938765	11.360349	0	0	35.550434	382.14346	18.41943	24.717337	35.550434	0	0	39.088078	51.302235	304.68671	108.20742	23.302103	7.98017	8.188327	0	24.663788	1,111	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate acid of an amorolfine." }
O=C1N(CCCCCC(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N	BACE_1112	null	6.022276	370.4653	3.231	2	0	8	27	0	1	3	98.82	66.250999	100.5301	43.369999	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	10	0	0	5	1	0	3	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	28.014099	0	0	18.946501	2.0289	0	2.8742	2.5546	0	0.4761	0	10.2361	0	0	0	0	7.4132	0	3.6156	0	0	18.1637	0	0	13.3516	18.0077	0	0	0	0	0	0	0	0	0	2.8014	0	0	3.7893	2.0289	0	0.9581	2.5546	0	0.4761	0	10.2361	0	0	0	0	7.4132	0	3.6156	0	0	18.1637	0	0	13.3516	18.0077	0	0	0	0	0	0	0	0	138	341	164	330	44	19.068323	1.894737	2.026346	0.229004	1,873	5.336182	25.706266	18	2.742343	0.231901	218.60466	102.90859	132.40211	58.5	7,858	12,826	27.69273	8	7,852	20,610	138.74074	92	1,262	128	35.120247	6.536784	2.700261	589	280	10.37037	1.615912	15.731691	9.981112	7.576802	5.811163	4.333026	2.582738	0.582655	0.344176	0.18942	0.105658	0.061029	0.031117	1,579.2	98.018524	4.093359	180	1.032529	5	3.555556	2.986111	1.682778	0.997222	0.491565	0.294289	0.213656	0.100633	0.107336	0.172414	0.088889	0.067866	0.036582	0.021679	0.013286	0.011319	0.010174	0.005032	0.007667	0.42724	7,562	61.690414	102.90859	81.259392	14.75	6	59	0	0	0	0	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,685.2858	1,686.4211	1,685.4807	1,985.0073	2,063.1147	1.859792	1.858447	1.85957	1.576964	1.516932	13	7	0.857143	1.671185	19.277811	13.053385	11.448035	9.445852	7.848396	5.400575	19.277811	13.053385	11.448035	9.445852	7.848396	5.200591	0.713993	0.450117	0.286201	0.171743	0.110541	0.066674	3.74688	231.51381	21.702734	10.15625	7.735537	8.163645	0.56916	0.334433	0.193228	0.110892	64.25	0	0	1	2	0	0	0	0	27	29	17	17	3	3	1	1	31	-14	0.62963	-1.647059	0.176471	495.84814	25.13673	470.71143	83.250626	37.07856	69.870628	0	12.353073	0	0	0	0	293.29526	43.075066	30.791382	9.706819	0.447259	0	60.697433	23.201027	242.5097	53.810783	20.071724	3.556777	7.98017	0	0	1,112	None	{ "generated_text": "The molecule is a monocarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the carboxylic acid function. It is a conjugate base of an adipiodone." }
Clc1cc2c(OC3(CC2[NH2+]CC(O)C(NC(=O)C)Cc2ccccc2)CCC3)nc1	BACE_1113	null	6.019088	430.94769	1.5031	4	3	7	30	0	3	4	88.059998	66.695	113.6917	52.259998	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	1	0	0	1	6	0	0	7	3	0	1	4	0	1	0	0	1	1	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	1	0	0	3.844	17.262699	0	0	25.6929	4.6582	0	1.4246	8.9138	0	1.356	0	0	5.1615	5.7968	0	0	0	6.2608	0	0	17.2819	16.0408	8.9939	0	0	0	0	0	0	0	0	7.9866	0	0	3.844	2.8771	0	0	3.6704	1.5527	0	1.4246	2.2284	0	1.356	0	0	5.1615	5.7968	0	0	0	6.2608	0	0	17.2819	16.0408	8.9939	0	0	0	0	0	0	0	0	7.9866	0	0	160	358.60495	187	363.11111	45	21.958694	1.945946	2.079145	0.213401	2,554	5.871265	28.175831	23	2.679799	0.22613	236.3472	118.09159	153.60561	64.833336	11,135	16,724.445	26.666666	10	11,693	26,127.111	170.26666	122	1,448	114	32.867325	4.934745	2.023255	692	318	10.6	1.48	17.182383	10.609292	8.532653	5.698157	4.608161	3.074329	0.572746	0.321494	0.181546	0.099968	0.058331	0.034159	2,163.1858	179.08012	5.023981	840	0.964481	7.5	2.888889	2.3125	2.062222	0.923611	0.750204	0.565972	0.357017	0.315625	0.239669	0.227273	0.064198	0.051389	0.046869	0.020079	0.018298	0.014512	0.009917	0.009564	0.007049	0.462098	10,953	69.216202	118.09159	93.042969	15.666667	16	45	0	0	17	0	0	22	0	0	24	0	0	0	0	0	0	0	0	0	0	0	2,219.3245	2,233.9355	2,219.2578	2,767.4419	2,899.1624	1.546021	1.538188	1.545995	1.245789	1.189554	13	7	0.857143	1.355304	21.639618	14.727766	13.956289	10.384783	9.05265	6.899259	21.139618	14.439091	13.548041	10.122594	8.369845	6.599771	0.704654	0.437548	0.288256	0.177589	0.111598	0.073331	4.12285	268.53363	23.608603	11.543459	10.75968	9.084165	0.583929	0.325392	0.179268	0.109199	66.694443	0	1	0	3	0	0	0	0	30	33	19	21	4	2	0.5	2	40	-19	0.633333	-2	0.105263	525.16748	1.780932	523.38654	48.909653	63.243034	89.010406	20.673861	5.29251	1.91697	0	0	7.407086	288.71396	28.171394	24.717337	9.441768	0	0	69.80706	28.738663	179.40114	107.8952	28.755558	15.387257	8.188327	0	24.663788	1,113	None	{ "generated_text": "The molecule is a cationic fluorescent 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)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(-n2nccc2)ccc1	BACE_1115	null	6.008774	441.49359	2.2769	3	3	9	32	2	2	4	83.760002	78.917999	113.4584	54.514999	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	3	0	0	10	2	0	1	5	0	1	0	0	1	1	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	0	3.6842	7.971	0	0	33.400902	2.161	0	1.2264	7.9206	0	1.8244	0	0	5.1741	5.524	0	0	0	5.9893	0	3.194	17.017	15.8304	0	0	0	0	33.6861	0	0	0	0	0	0	0	3.6842	2.657	0	0	3.3401	1.0805	0	1.2264	1.5841	0	1.8244	0	0	5.1741	5.524	0	0	0	5.9893	0	3.194	17.017	15.8304	0	0	0	0	16.8431	0	0	0	0	0	0	0	170	471	199	441	46	23.057306	1.910448	2.055545	0.208255	3,202	6.455645	30.027195	24	2.914717	0.235551	1,432.4849	127.10817	168.99586	71	13,851	24,005	32.125	11	14,507	43,073	200.125	144	1,796	124	44.918247	5.574662	2.350348	828	385	12.03125	1.783203	17.839798	10.696465	8.453112	5.919064	4.064079	2.725753	0.557494	0.305613	0.169062	0.095469	0.054188	0.030626	2,836.3333	220.76921	5.911754	540	0.91684	8.5	3.444444	2.381944	1.498333	1.242778	0.761723	0.568559	0.40266	0.251551	0.22253	0.242857	0.073286	0.051781	0.031879	0.026442	0.016559	0.013222	0.010325	0.008115	0.006743	0.474467	15,251	73.284111	127.10817	96.808662	18	35	54	0	82	0	0	0	5	0	30	0	0	0	0	0	0	4	0	0	0	0	0	2,680.0315	2,683.8325	2,678.3015	3,419.8704	3,638.9648	1.535933	1.533974	1.536561	1.222274	1.1543	15	8	0.875	1.299401	22.716969	15.342975	14.455284	11.035645	8.710363	6.540178	22.716969	15.342975	14.455284	10.557092	8.710363	5.944429	0.709905	0.438371	0.289106	0.178934	0.116138	0.072493	4.317814	287.75159	24.989616	12.546459	12.250978	9.79785	0.586818	0.329337	0.179738	0.101109	80.416664	1	0	1	2	0	0	0	0	32	35	20	20	4	4	1	1	36	-16	0.625	-1.6	0.2	529.33875	6.230293	523.10846	35.241596	79.742088	103.01637	26.293152	5.29251	15.658573	0	0	35.550434	228.54399	18.41943	24.717337	36.70599	11.530024	0	17.159994	49.710567	162.16888	144.79211	23.302103	7.98017	8.188327	0	24.663788	1,115	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium." }
O=C1N(C)C(=NC1(C1CCCCC1)c1ccccc1)N	BACE_1116	null	6.004365	271.35739	2.9709	2	0	2	20	0	1	3	58.689999	43.084	78.067299	34.222	1	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	5	0	0	5	1	0	2	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	3.9389	15.9917	0	0	18.498899	2.0165	0	3.0004	2.4782	0	0.4705	0	9.5473	0	0	0	0	6.9728	0	3.1701	0	0	16.729401	0	0	0	0	0	0	0	0	0	0	0	0	3.9389	3.1983	0	0	3.6998	2.0165	0	1.5002	2.4782	0	0.4705	0	9.5473	0	0	0	0	6.9728	0	3.1701	0	0	16.729401	0	0	0	0	0	0	0	0	0	0	0	0	108	234	133	253	36	14.503975	1.92	2.065141	0.262577	700	3.684211	18.990967	17	2.063865	0.208277	43.462627	70.484528	84.56469	42.5	3,071	4,575	11.7	7	3,067	6,554	70	44	520	50	18.927406	5.86873	2.041158	263	124	6.2	0.84	11.879662	7.350296	5.801513	4.675126	3.465468	2.007143	0.593983	0.334104	0.181297	0.099471	0.057758	0.029089	534.53333	44.251541	1.838571	180	1.002313	4	3.333333	2.611111	1.317778	0.750556	0.354376	0.159722	0	0	0	0.181818	0.104167	0.072531	0.037651	0.022075	0.016108	0.019965	0	0	0	0.454315	1,916	45.794445	70.484528	59.82616	10.25	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	602.41071	602.78302	602.47089	694.15454	718.64789	2.184089	2.182748	2.183875	1.910176	1.850465	8	4	1	1.889824	14.164926	9.659537	8.61144	7.940034	6.329879	4.288574	14.164926	9.659537	8.61144	7.940034	6.329879	4.08859	0.708246	0.43907	0.269107	0.168937	0.105498	0.063884	3.045554	162.41975	14.917356	6.011719	4.25	4.483947	0.584854	0.372725	0.216294	0.125547	43.083332	0	0	1	2	0	0	0	0	20	22	17	17	3	3	1	1	31	-14	0.85	-1.647059	0.176471	358.47287	0	358.47287	46.457848	37.07856	45.990231	0	12.353073	0	0	0	0	216.59317	0	30.791382	9.706819	0.447259	0	56.248074	10.137979	165.72192	53.810783	20.071724	3.556777	7.98017	0	0	1,116	2-amino-5-cyclohexyl-3-methyl-5-phenylimidazol-4-one	{ "generated_text": "The molecule is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion." }
S1(=O)(=O)CC(Cc2cc(CCO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_1117	null	6.004365	448.59549	1.7146	4	4	8	31	0	4	3	119.82	75.584	120.7689	55.355	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	2	6	0	0	7	4	0	0	5	0	0	0	0	1	0	0	0	0	0	0	0	3	2	0	0	0	0	0	0	0	0	1	0	0	0	9.764	13.1574	0	0	28.000401	6.5742	0	0	12.6883	0	0	0	0	5.0456	0	0	0	0	0	0	0	46.247101	35.219101	0	0	0	0	0	0	0	0	-2.273	0	0	0	4.882	2.1929	0	0	4.0001	1.6435	0	0	2.5377	0	0	0	0	5.0456	0	0	0	0	0	0	0	15.4157	17.6096	0	0	0	0	0	0	0	0	-2.273	0	0	0	160	361.02368	184	283.46155	48	20.977865	1.797102	1.967385	0.218333	2,932	6.305377	29.20475	21	3.05034	0.238768	3,491.9856	121.70055	161.87166	66.166664	12,225	18,714.309	32.703434	11	12,327	28,760.154	189.16129	135	1,679	135	48.163166	5.692397	5.002163	787	378	12.193548	2.135276	18.536089	11.571814	9.760137	6.802377	5.117775	3.206678	0.597938	0.350661	0.207662	0.11934	0.07108	0.042193	2,431.3333	132.03232	5.158798	216	1.051983	8.5	3.777778	2.625	2.271111	1.131944	0.834286	0.630208	0.592089	0.328125	0.119682	0.257576	0.080378	0.054688	0.051616	0.026324	0.020348	0.015005	0.014802	0.009375	0.004603	0.530113	13,793	70.536644	121.70055	99.935501	17.027779	0	30	3	0	0	0	0	72	23	0	0	0	0	0	0	0	0	0	0	0	0	0	2,450.509	2,526.2668	2,450.6943	2,915.3721	2,957.4338	1.84712	1.783278	1.846996	1.558234	1.540263	16	8	1	1.547909	22.845648	15.534225	15.292866	11.409975	9.530562	7.096043	22.595648	14.680673	14.006635	10.595201	8.500533	6.170499	0.728892	0.444869	0.298014	0.185881	0.118063	0.081191	4.092471	270.39709	26.110826	11.764045	10.531884	9.908675	0.587711	0.329072	0.170128	0.099563	75.138885	0	0	0	3	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	571.07416	1.780932	569.29321	48.190483	91.424225	99.410423	0	10.58502	5.065188	0	0	0	316.3988	51.444153	0	33.795429	0	0	63.511436	31.735371	161.48071	169.13155	10.746737	0	24.564981	0	24.663788	1,117	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-(2,3-dihydroxy-4-isopropylphenyl)-2-hydroxy-1-(4-isopropylphenyl)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3-dihydroxy-4-isopropylphenyl)-2-hydroxy-1-(4-isopropyl)phenylamine." }
S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CF)C(=O)NC(C)c1ccc(F)cc1)C	BACE_1118	null	6.001305	546.64911	2.482	3	2	12	38	0	3	3	111.73	99.168999	141.9558	66.714996	1	1	0	0	1	1	0	1	1	0	1	1	0	0	1	0	0	0	0	1	0	0	1	1	0	0	0	1	0	0	0	1	0	0	0	3	4	0	0	12	1	0	1	6	0	1	1	0	0	1	0	0	0	0	1	0	0	3	1	0	0	0	2	0	0	0	1	0	0	0	11.4486	7.6137	0	0	41.592999	1.1231	0	0.9599	11.415	0	0.7635	8.3245	0	0	5.3968	0	0	0	0	3.0102	0	0	49.6586	9.6124	0	0	0	36.3111	0	0	0	-2.8128	0	0	0	3.8162	1.9034	0	0	3.4661	1.1231	0	0.9599	1.9025	0	0.7635	8.3245	0	0	5.3968	0	0	0	0	3.0102	0	0	16.5529	9.6124	0	0	0	18.1555	0	0	0	-2.8128	0	0	0	194	551.02368	221	422.76923	58	25.136749	1.767442	1.937684	0.199455	5,168	7.351351	34.664139	24	3.25888	0.224625	116,841.11	160.60693	212.21326	83.166664	21,417	36,348.77	46.947369	13	21,698	62,247.848	272	188	3,192	206	63.255287	6.110174	5.303718	1,132	546	14.368421	2.124654	22.08433	12.749346	10.391217	6.642168	4.106346	2.24943	0.581167	0.318734	0.182302	0.099137	0.052645	0.028118	4,573	203.7399	5.9256	216	0.956201	11	4.888889	2.75	2.186667	1.833333	1.035102	0.770833	0.69413	0.526875	0.43771	0.275	0.08577	0.047414	0.040494	0.032738	0.01816	0.014824	0.01361	0.00958	0.008259	0.537589	27,520	87.949791	160.60693	122.09223	22.027779	22	68	16	54	0	0	0	36	14	82	0	0	0	22	0	0	16	0	0	0	0	0	4,104.668	4,209.9829	4,102.8628	5,706.416	5,971.3218	1.976496	1.930196	1.977001	1.429979	1.367249	19	10	0.9	1.574463	28.174074	18.792154	18.633499	13.917695	9.926228	6.48784	27.924074	17.897816	17.222816	13.116831	9.504633	6.191905	0.734844	0.447445	0.302155	0.195774	0.121854	0.077399	4.625263	352.02438	32.891346	15.027664	13.740581	13.007371	0.592513	0.329227	0.152828	0.084223	98.722221	0	0	0	3	0	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	667.23712	7.06141	660.17566	70.002937	97.938774	116.46101	0	10.296313	10.364537	0	0	17.775217	344.39832	17.065647	17.938335	42.572689	33.175568	0	60.059982	61.144478	144.37579	221.24106	30.227751	-5.251353	7.691464	0	36.995682	1,118	None	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of flucarbazone with the amino group of 2-[1,1'-bi(cyclopropyl)-2-yl]ethylamine. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a sulfonamide, a tertiary amino compound, a member of biphenyls and a monocarboxylic acid amide." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCNC2=O)ccc1	BACE_1119	null	6	515.61517	2.8953	3	4	9	37	0	2	4	98.279999	91.584999	136.90289	60.852001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	10	0	0	7	2	0	2	5	0	1	0	0	1	2	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	3.796	29.989	0	0	25.215799	2.3177	0	2.6188	8.7084	0	1.7963	0	0	5.5824	11.119	0	0	0	0	3.7961	0	17.9561	32.978298	0	0	0	0	34.746498	0	0	0	0	0	0	0	3.796	2.9989	0	0	3.6023	1.1589	0	1.3094	1.7417	0	1.7963	0	0	5.5824	5.5595	0	0	0	0	3.7961	0	17.9561	16.489201	0	0	0	0	17.373199	0	0	0	0	0	0	0	192	511	223	466	59	26.235361	1.889362	2.032088	0.195234	4,504	6.762763	33.474178	25	3.040836	0.211333	3,246.0239	159.89415	202.63216	82	19,171	32,119	39.931335	12	19,884	55,072	243.45946	170	2,718	159	55.778942	5.737947	2.360135	992	467	12.621622	1.902118	21.311422	13.160913	10.300261	7.539559	5.690332	3.258226	0.575984	0.329023	0.183933	0.106191	0.061851	0.035035	3,917	265.24567	5.81465	1,296	0.987068	9	4.222222	2.9375	1.777778	1.604167	1.097959	0.725694	0.496599	0.378125	0.322212	0.225	0.075397	0.049788	0.030132	0.026736	0.017999	0.012095	0.008712	0.007878	0.00716	0.453737	22,062	88.393196	159.89415	111.81265	21	38	78	0	84	0	0	0	28	0	60	0	0	0	0	0	0	4	0	0	0	0	0	3,876.0952	3,881.1648	3,874.1931	4,883.0171	5,171.376	1.615925	1.613995	1.616411	1.299336	1.231686	16	8	1	1.399254	26.415638	17.753658	16.397003	12.80214	10.987591	7.01088	26.415638	17.753658	16.397003	12.80214	10.987591	7.01088	0.713936	0.443841	0.292804	0.180312	0.11943	0.075386	4.542192	358.24207	29.855125	13.981156	11.881129	11.281329	0.581038	0.329432	0.182437	0.099546	91.583336	0	0	0	4	0	0	0	0	37	40	24	24	4	4	1	1	44	-20	0.648649	-1.666667	0.166667	661.75726	1.780932	659.97632	70.411148	77.941093	96.780678	0	5.73977	16.044712	0	0	35.550434	359.28943	18.41943	42.655674	42.776695	0	0	21.609356	54.478653	289.42151	108.20742	33.337967	7.98017	8.188327	10.018279	24.663788	1,119	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of fluoroacetamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fluoroacetamide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]Cc2c(C1)cccc2	BACE_1120	null	6	604.74969	5.115	3	3	13	44	0	5	5	86.25	103.501	166.09779	76.095001	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	10	0	0	12	5	0	2	6	0	0	0	0	1	1	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	4.9946	28.873899	0	0	44.214199	7.3112	0	3.6998	11.9394	0	0	0	0	5.1162	6.5285	0	0	0	0	4.3635	0	18.723	39.507198	0	0	0	0	36.327301	0	0	0	0	0	0	0	4.9946	2.8874	0	0	3.6845	1.4622	0	1.8499	1.9899	0	0	0	0	5.1162	6.5285	0	0	0	0	4.3635	0	18.723	19.753599	0	0	0	0	18.163601	0	0	0	0	0	0	0	228	567	266	528	69	32.016106	1.941176	2.070187	0.176732	6,911	7.305497	38.246284	29	3.006792	0.187963	3,728.1448	205.71072	252.0649	95.5	29,694	46,321	53.421486	14	31,279	75,228	314.13635	209	4,626	248	65.329834	7.163426	2.375699	1,256	584	13.272727	1.694215	25.430225	15.999365	12.363541	9.25612	6.557944	4.24939	0.57796	0.33332	0.187326	0.107629	0.061289	0.036633	6,010.981	454.29263	4.830489	6,300	0.99996	8.5	4.666667	3.381944	2.37	1.847778	1.178005	1.032171	0.81635	0.650015	0.490564	0.177083	0.070707	0.049014	0.035373	0.026397	0.015103	0.012002	0.009172	0.007558	0.006056	0.402409	35,073	108.09221	205.71072	132.76535	23.75	14	39	0	46	0	0	0	18	0	52	0	0	0	0	0	0	4	0	0	0	0	0	6,152.5952	6,158.9624	6,150.3696	7,425.2427	7,789.0029	1.458339	1.456862	1.458673	1.207901	1.152827	17	9	0.888889	1.305091	31.053467	21.316902	18.97698	15.786157	12.883279	8.624925	31.053467	21.316902	18.97698	15.786157	12.883279	8.322175	0.705761	0.444102	0.28753	0.18356	0.120404	0.074975	5.091389	462.81024	35.196232	17.330158	15.114093	13.862642	0.575379	0.334682	0.182327	0.099768	103.5	0	0	1	4	0	0	0	0	44	48	27	29	5	3	0.6	1.666667	55	-26	0.613636	-1.925926	0.111111	775.54047	1.780932	773.75952	67.766968	119.59846	94.724991	0	10.58502	11.360349	0	0	35.550434	435.95425	18.41943	42.655674	36.25539	0	0	96.424423	46.775494	272.18106	184.85806	29.158466	0	24.148668	0	24.663788	1,120	None	{ "generated_text": "The molecule is a tertiary ammonium ion that is the conjugate acid of atorvastatin, arising from protonation of the secondary amino group. It is a conjugate acid of an atorvastatin." }
S1CCC(=NC1(C)c1cc(ccc1)-c1cncnc1)N	BACE_1121	null	6	284.3793	1.407	4	0	2	20	0	1	3	89.459999	41.750999	83.1045	37.801998	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	1	2	0	0	7	0	0	1	3	0	1	0	1	0	0	0	0	1	2	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	4.3364	4.9815	0	0	23.16	0	0	2.0935	6.6655	0	0.7826	0	9.4497	0	0	0	0	6.706	10.8008	0	0	0	0	0	0	0	0	0	3.2192	0	0	0	0	0	0	4.3364	2.4908	0	0	3.3086	0	0	2.0935	2.2218	0	0.7826	0	9.4497	0	0	0	0	6.706	5.4004	0	0	0	0	0	0	0	0	0	3.2192	0	0	0	0	0	0	106	236.44444	124	254	31	14.791656	1.983471	2.095061	0.260011	799	4.205263	19.61986	16	2.465957	0.245486	22.38303	67.244049	87.259506	42	3,532	5,396	12.59	6	3,624	8,161.6665	79.900002	57	458	54	12.330004	1.913514	1.547638	338	157	7.85	1.18	11.282905	6.513754	4.892444	3.390382	2.299887	1.174634	0.564145	0.29608	0.157821	0.08476	0.045096	0.024472	596.83331	49.409069	3.051689	216	0.888239	4.5	2.666667	1.375	0.804444	0.729167	0.30449	0.144097	0.102041	0.04125	0.012346	0.204545	0.086022	0.044355	0.029794	0.030382	0.015224	0.009006	0.009276	0.006875	0.006173	0.43548	2,575	43.799061	67.244049	63.972054	9.944445	36	0	20	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	588.99402	616.51996	589.03351	704.7887	714.13794	2.189695	2.091826	2.189577	1.855695	1.841124	10	5	1	1.615902	14.355343	10.099229	9.58287	7.968966	6.915791	3.964119	14.001789	9.672452	8.877254	7.276452	6.119619	3.51816	0.700089	0.439657	0.286363	0.181911	0.119993	0.073295	3.215187	152.74115	15.397778	6.726002	6.036155	5.178274	0.581607	0.33758	0.182997	0.098685	41.75	0	0	0	3	0	0	0	0	20	22	18	18	3	3	1	1	33	-15	0.9	-1.666667	0.166667	324.70068	0	324.70068	30.307575	34.319988	78.581825	14.84252	16.265728	13.263793	0	0	0	137.11923	0	22.559864	18.883535	0	17.368519	25.739992	23.488304	107.65102	71.91304	37.096405	0	0	0	0	1,121	2-methyl-2-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-4-amine	{ "generated_text": "The molecule is a member of the class of pyridines that is pyridine which is substituted by a methylsulfanediyl group at position 2 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 5. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a vasodilator agent. It is a member of pyridines, a member of cyclopropanes, a primary amino compound and a member of pyridines." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1	BACE_1122	null	5.995678	433.3111	1.3466	2	2	7	29	0	0	3	100.75	67.724998	108.4299	52.387001	1	1	0	0	1	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	2	0	0	8	0	0	3	4	2	0	0	0	0	3	0	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	0	2	0	0	3.2826	3.7809	0	0	27.032801	0	0	4.466	5.8852	4.3359	0	0	0	0	14.9959	0	0	0	0	0	3.4321	0	29.6024	0	0	0	0	0	0	0	0	0	15.3377	0	0	3.2826	1.8904	0	0	3.3791	0	0	1.4887	1.4713	2.1679	0	0	0	0	4.9986	0	0	0	0	0	3.4321	0	14.8012	0	0	0	0	0	0	0	0	0	7.6688	0	0	148	380.20987	170	387.22223	42	19.997036	1.831579	1.992824	0.223623	2,705	6.662561	28.212637	19	3.112147	0.274854	3,578.9954	107.15066	151.13478	63.166668	11,485	18,611.777	29.574316	10	11,798	30,608.197	186.55173	139	1,379	117	32.164551	5.276226	1.934782	817	386	13.310345	2.023781	15.630005	8.787641	6.433511	4.154151	2.738466	1.601777	0.538966	0.283472	0.149617	0.07838	0.04213	0.022883	2,329.7585	134.95685	6.617682	174	0.850417	7	3.111111	2.416667	1.781667	0.736389	0.651429	0.380244	0.253472	0.2025	0.122543	0.225806	0.072351	0.05754	0.044542	0.02104	0.023265	0.013112	0.010561	0.008437	0.005328	0.476655	13,805	63.673237	107.15066	92.616211	15.583333	52	66	0	0	64	0	0	12	0	0	28	0	0	0	0	0	0	0	0	4	0	0	2,113.1458	2,141.0942	2,112.8823	2,948.2498	3,158.124	1.719765	1.701798	1.719834	1.234279	1.150934	17	9	0.888889	1.356763	21.965891	14.406758	13.631903	10.338654	8.852269	6.272784	20.965891	13.829408	12.890321	9.674799	8.006208	5.405226	0.722962	0.44611	0.299775	0.182543	0.123172	0.083157	4.091734	237.32265	24.552155	11.681199	11.371198	9.889607	0.581938	0.323662	0.18094	0.100813	71.722221	0	0	1	2	0	0	0	0	29	31	15	17	3	1	0.333333	3	33	-16	0.517241	-2.133333	0.066667	473.42023	10.525093	462.89511	52.720055	60.059982	117.37054	10.921895	4.301667	8.518303	4.298225	0	0	215.22955	-0.300915	35.876671	23.825397	6.521303	0	79.554146	38.922573	86.204346	122.70677	30.107586	0	15.96034	0	34.041992	1,122	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of of tipiracil. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tipiracil." }
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C	BACE_1123	null	5.9914	357.79419	1.8579	4	1	3	25	0	1	3	100.68	63.529999	92.601303	42.734001	1	0	0	0	1	0	0	1	1	0	1	0	1	0	1	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	2	0	0	0	7	0	0	3	4	0	1	0	1	0	1	0	0	1	1	1	0	0	2	0	0	0	0	0	0	0	0	0	1	0	0	7.4158	0	0	0	20.679701	0	0	2.5022	5.6127	0	-0.1305	0	8.9677	0	4.3998	0	0	6.0946	5.1378	2.7236	0	0	29.983299	0	0	0	0	0	0	0	0	0	6.8212	0	0	3.7079	0	0	0	2.9542	0	0	0.8341	1.4032	0	-0.1305	0	8.9677	0	4.3998	0	0	6.0946	5.1378	2.7236	0	0	14.9917	0	0	0	0	0	0	0	0	0	6.8212	0	0	134	365.60495	160	378.11111	42	17.106665	1.796407	1.982317	0.241778	1,562	5.206667	24.137093	20	2.75908	0.245674	873.26282	91.747063	120.24261	54.833332	6,668	11,337.333	19.798401	10	6,758	19,136.334	124.96	91	849	97	33.244499	5.446312	2.363003	541	256	10.24	1.5296	13.654904	7.480078	5.802971	4.045462	2.475557	1.348864	0.546196	0.27704	0.145074	0.076329	0.040583	0.020132	1,258.8667	84.1521	4.396413	180	0.83112	7	4.444445	2.861111	1.432222	0.868333	0.519274	0.426233	0.304626	0.193758	0.163763	0.259259	0.111111	0.068122	0.042124	0.028011	0.018546	0.01776	0.013847	0.009688	0.010918	0.568467	6,213	56.556355	91.747063	77.334404	13.666667	54	53	0	0	45	0	0	8	0	0	18	0	0	0	0	0	0	0	0	0	0	0	1,205.8992	1,217.8929	1,205.7947	1,577.7394	1,670.4445	2.007432	1.993218	2.007443	1.55433	1.469767	13	7	0.857143	1.560899	18.689871	12.097061	11.70576	10.062734	7.269027	4.907645	18.189871	11.808386	11.297511	9.774059	7.10236	4.493585	0.727595	0.437348	0.282438	0.184416	0.116432	0.072477	3.563481	207.30426	20.196867	8.220979	6.84176	6.641521	0.603175	0.362566	0.178397	0.097508	63.527779	0	0	1	2	0	0	0	0	25	27	17	17	3	3	1	1	31	-14	0.68	-1.647059	0.176471	391.14206	0	391.14206	42.445065	45.658558	101.85982	10.921895	12.353073	6.601333	4.699446	0	0	166.60287	0	48.729717	25.669889	0.447259	0	44.06707	47.271969	93.66864	77.252068	34.807034	3.556777	7.98017	7.691464	0	1,123	N-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-5-chloropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride." }
O1CCCC1CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1	BACE_1124	null	5.982966	341.4473	3.3297	3	0	4	25	0	2	4	67.919998	51.917	96.321198	41.424999	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	9	0	0	5	2	0	2	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	27.126699	0	0	19.120899	3.7836	0	3.4209	2.6009	0	0.5327	0	10.235	0	0	0	0	7.433	0	3.6317	0	0	18.099501	8.9593	0	0	0	0	0	0	0	0	0	0	0	0	3.0141	0	0	3.8242	1.8918	0	1.7105	2.6009	0	0.5327	0	10.235	0	0	0	0	7.433	0	3.6317	0	0	18.099501	8.9593	0	0	0	0	0	0	0	0	0	0	0	136	294	166	308	42	19.068323	2.040816	2.144128	0.229004	1,350	4.5	23.496914	21	2.454694	0.205724	22.022715	96.720238	116.48469	53.5	6,016	8,623	19.440001	8	6,322	12,661	108	70	950	79	25.962408	6.601137	2.092889	432	197	7.88	1.264	14.693686	9.560184	7.488129	5.95874	4.235972	2.788837	0.587747	0.341435	0.187203	0.102737	0.058027	0.029987	1,047.8667	103.14785	2.605119	900	1.024305	4.5	3.333333	2.833333	1.672778	0.972778	0.628753	0.23434	0.034801	0.041265	0.009383	0.160714	0.083333	0.06746	0.037173	0.020266	0.016546	0.009764	0.001832	0.003439	0.002346	0.400528	4,484	59.567173	96.720238	75.983719	12.75	6	22	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,187.7858	1,188.7605	1,187.9698	1,473.975	1,545.972	1.789771	1.788236	1.789491	1.44925	1.383812	10	5	1	1.575066	17.277811	12.21518	10.802362	9.707164	7.694523	5.973548	17.277811	12.21518	10.802362	9.707164	7.694523	5.281982	0.691112	0.436256	0.270059	0.167365	0.105404	0.063638	3.580542	224.57881	18.367348	7.935	6.585034	5.829796	0.578026	0.358501	0.213527	0.125031	51.916668	0	0	2	2	0	0	0	0	25	28	22	22	4	4	1	1	40	-18	0.88	-1.636364	0.181818	445.08231	0	445.08231	57.318398	37.07856	55.994465	0	12.353073	0	0	0	0	282.33783	10.004236	30.791382	9.706819	0.447259	0	56.248074	19.036703	199.57516	87.664024	20.071724	3.556777	7.98017	0	0	1,124	2-amino-5-cyclohexyl-3-(oxolan-2-ylmethyl)-5-phenylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-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=C1N(C)C(=NC1(C1CCCCC1)C1CCCCC1)N	BACE_1125	null	5.966576	277.40509	3.5762	2	0	2	20	0	0	3	58.689999	40.25	79.199501	31.534	1	1	0	0	0	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	10	0	0	0	2	0	2	0	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	4.2326	34.603401	0	0	0	4.9224	0	3.8703	0	0	1.1775	0	10.0654	0	0	0	0	7.7817	0	3.5729	0	0	17.8923	0	0	0	0	0	0	0	0	0	0	0	0	4.2326	3.4603	0	0	0	2.4612	0	1.9352	0	0	1.1775	0	10.0654	0	0	0	0	7.7817	0	3.5729	0	0	17.8923	0	0	0	0	0	0	0	0	0	0	0	0	108	202	133	217	36	14.503975	1.92	2.065141	0.262577	700	3.684211	18.990967	17	2.063865	0.208277	43.462627	70.484528	84.56469	42.5	3,071	4,101	11.7	7	3,067	5,243	70	44	520	50	19.560846	5.967546	1.764213	263	124	6.2	0.84	12.605794	8.294784	6.829384	5.745575	4.535589	2.670122	0.63029	0.377036	0.213418	0.122246	0.075593	0.038697	534.53333	44.251541	1.838571	180	1.131107	4	3.333333	2.611111	1.317778	0.750556	0.354376	0.159722	0	0	0	0.181818	0.104167	0.072531	0.037651	0.022075	0.016108	0.019965	0	0	0	0.454315	1,916	45.794445	70.484528	59.82616	10.25	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	653.41071	653.78302	653.47089	745.15454	769.64789	2.022191	2.021019	2.022003	1.781281	1.728345	8	4	1	1.889824	14.164926	9.659537	8.61144	7.940034	6.329879	4.288574	14.164926	9.659537	8.61144	7.940034	6.329879	4.08859	0.708246	0.43907	0.269107	0.168937	0.105498	0.063884	3.045554	162.41975	14.917356	6.011719	4.25	4.483947	0.584854	0.372725	0.216294	0.125547	40.25	0	0	1	2	0	0	0	0	20	22	17	17	3	3	1	1	31	-14	0.85	-1.647059	0.176471	400.77255	0	400.77255	67.297653	-5.536391	45.990231	0	9.706819	0	0	0	0	283.31424	0	30.791382	9.706819	0.447259	0	26.696171	14.983447	286.25378	0	14.535334	9.378205	7.98017	0	0	1,125	2-amino-5,5-dicyclohexyl-3-methylimidazol-4-one	{ "generated_text": "The molecule is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a cyclohexyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of cyclohexanols." }
Fc1cc(cc(F)c1)CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1	BACE_1126	null	5.966576	383.4343	4.9654	2	0	4	28	0	1	4	58.689999	69.584999	103.1127	46.964001	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	6	0	0	8	1	0	2	4	0	1	0	1	0	0	0	0	1	0	1	0	0	1	0	0	0	0	2	0	0	0	0	0	0	0	0	16.960501	0	0	25.459999	1.8347	0	2.5566	4.3146	0	0.2202	0	9.8371	0	0	0	0	7.0662	0	3.004	0	0	17.6085	0	0	0	0	32.830502	0	0	0	0	0	0	0	0	2.8268	0	0	3.1825	1.8347	0	1.2783	1.0786	0	0.2202	0	9.8371	0	0	0	0	7.0662	0	3.004	0	0	17.6085	0	0	0	0	16.415199	0	0	0	0	0	0	0	152	410	184	394	49	20.572401	1.942197	2.084916	0.220474	1,885	4.986773	25.979151	23	2.530619	0.204586	181.57092	113.19665	136.67827	61.5	8,230	13,902	23.403061	10	8,560	23,756	134.64285	91	1,222	91	43.470318	6.655654	2.348371	532	246	8.785714	1.403061	15.574748	9.682879	7.606338	5.811571	4.438511	2.517252	0.556241	0.312351	0.16903	0.092247	0.052218	0.026221	1,466.3667	129.63756	3.265797	1,080	0.937053	6.5	3.555556	3.548611	2.011111	1.028611	0.845805	0.42191	0.214664	0.205	0.099174	0.209677	0.079012	0.072421	0.039434	0.020169	0.019223	0.01172	0.008587	0.008542	0.006198	0.468784	6,923	67.657211	113.19665	84.533684	15.25	6	9	0	38	0	0	0	0	0	14	0	0	0	0	0	0	4	0	0	0	0	0	1,590.0774	1,592.3257	1,588.3992	1,961.6088	2,075.521	1.821125	1.818789	1.822418	1.485904	1.410281	11	6	0.833333	1.545116	19.725405	13.502874	12.435356	10.508562	9.331891	6.080852	19.725405	13.502874	12.435356	10.508562	9.331891	5.880868	0.704479	0.435577	0.276341	0.166803	0.109787	0.064625	3.763693	261.03009	21.127262	8.939713	6.975812	6.745416	0.585142	0.352071	0.210437	0.118104	69.583336	0	0	1	3	0	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	448.95755	0	448.95755	40.316448	62.81855	45.990231	0	14.999329	11.360349	0	0	35.550434	237.9222	0	30.791382	45.257252	0.447259	0	56.248074	29.944229	157.20308	86.097252	31.432074	3.556777	7.98017	0	0	1,126	2-amino-5-cyclohexyl-3-[(3,5-difluorophenyl)methyl]-5-phenylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1,3-dihydro-2H-pyrazole which is substituted at positions 1, 4, and 5 by cyclohexyl, 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 aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a PF-670462 free base(2+)." }
s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1	BACE_1128	null	5.958607	385.43689	3.6925	3	1	7	27	0	1	3	128.75	66.334999	105.3874	48.237999	1	1	0	0	1	1	0	0	1	0	0	0	1	0	0	0	0	0	1	0	0	0	1	1	0	0	1	0	0	1	0	0	0	0	0	2	1	0	0	8	1	0	0	7	0	0	0	1	0	0	0	0	0	1	0	0	0	1	2	0	0	1	0	0	1	0	0	0	0	0	7.1766	2.128	0	0	26.6474	1.2106	0	0	12.9448	0	0	0	8.7933	0	0	0	0	0	6.0613	0	0	0	13.3926	15.4168	0	0	18.0473	0	0	2.28	0	0	0	0	0	3.5883	2.128	0	0	3.3309	1.2106	0	0	1.8493	0	0	0	8.7933	0	0	0	0	0	6.0613	0	0	0	13.3926	7.7084	0	0	18.0473	0	0	2.28	0	0	0	0	0	138	402.44446	161	385.66666	41	18.898424	1.862069	2.013635	0.230031	1,817	5.176638	25.436651	18	2.671968	0.21929	428.97668	102.50851	131.78929	59.5	7,627	13,487.333	22.510288	9	7,636	23,414.334	134.59259	89	1,231	110	30.48974	4.176048	2.410558	522	251	9.296296	1.366255	14.916278	8.176443	5.893738	4.313744	2.84272	1.750785	0.552455	0.281946	0.147343	0.082957	0.046602	0.023659	1,495.8667	92.846153	3.38478	180	0.845839	6	3.333333	1.534722	1.520556	1.125278	0.737279	0.606789	0.444208	0.270949	0.094888	0.206897	0.083333	0.037432	0.038989	0.027446	0.016756	0.014111	0.013065	0.012316	0.008626	0.450345	6,833	61.165684	102.50851	87.437012	15.194445	18	83	12	0	0	0	0	45	33	0	0	0	0	0	0	0	0	0	0	0	0	0	1,421.0476	1,432.927	1,421.2526	1,800.6134	1,886.375	2.136422	2.119558	2.136177	1.769238	1.706679	12	6	1	1.6928	19.742094	13.465694	12.149609	10.236112	7.452782	5.973741	19.38854	13.01157	11.512471	9.63765	7.10726	4.965399	0.718094	0.448675	0.287812	0.185339	0.116512	0.071962	3.729476	229.72	22.191181	10.505487	9.235956	8.634414	0.577116	0.341402	0.175126	0.101767	66.333336	0	0	1	2	0	0	0	0	27	29	17	17	3	3	1	1	31	-14	0.62963	-1.647059	0.176471	438.23218	0	438.23218	29.953369	72.913025	40.27565	26.882618	11.11746	14.81474	4.988153	0	0	237.28717	19.503931	12.853045	9.441768	0	63.335102	17.159994	52.356823	63.661209	169.33928	24.756088	5.82495	0	0	0	1,128	4-[2-(2-methoxy-5-nitrophenyl)-1-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-amine	{ "generated_text": "The molecule is a C-nitro compound that is N-methyl-4-(trimethylsilyl)pyrrolidine in which the pyrrolidine nitrogen is replaced by a methylene group. A fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant, it is not considered toxic to honeybees. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a C-nitro compound, a member of pyrrolidines, a tertiary amino compound and an aromatic ether." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1occc1	BACE_1129	null	5.958607	483.57001	3.5637	3	3	9	35	0	2	4	79.080002	85.084999	126.7435	60.130001	1	1	0	0	1	1	0	1	1	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	1	0	0	1	0	0	0	0	0	0	0	1	7	0	0	10	2	0	1	6	0	1	0	0	1	1	0	0	0	0	0	0	1	1	0	1	0	0	2	0	0	0	0	0	0	0	3.7731	21.906601	0	0	34.812801	2.302	0	1.3022	10.5751	0	1.7902	0	0	5.5201	5.7097	0	0	0	0	0	0	17.7516	16.2953	0	7.792	0	0	34.459702	0	0	0	0	0	0	0	3.7731	3.1295	0	0	3.4813	1.151	0	1.3022	1.7625	0	1.7902	0	0	5.5201	5.7097	0	0	0	0	0	0	17.7516	16.2953	0	7.792	0	0	17.2299	0	0	0	0	0	0	0	182	485	211	448	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	77	16,610	27,932	35.808979	11	17,317	48,270	221.31429	156	2,286	137	48.464565	5.70288	2.347014	896	419	11.971429	1.689796	19.974939	12.234962	9.570917	6.97012	5.098853	3.120738	0.570713	0.321973	0.180583	0.104032	0.061432	0.033921	3,387.3333	241.96097	5.597481	1,080	0.965918	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	105.68787	19.5	4	30	0	28	0	0	0	26	0	58	0	0	0	0	0	0	4	0	0	0	0	0	3,312.0596	3,315.7395	3,310.1216	4,055.1707	4,265.7676	1.60759	1.605972	1.608188	1.328072	1.267272	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	85.083336	0	0	1	3	0	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	604.88934	1.780932	603.1084	53.039043	88.322083	79.568642	20.067173	7.248838	11.360349	4.681965	0	35.550434	305.05081	27.180967	24.717337	35.550434	0	0	30.189354	58.609291	208.02606	141.03737	38.746223	7.98017	8.188327	0	24.663788	1,129	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(OCCCC)=O)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_1130	null	5.958607	580.64209	4.8389	5	3	14	42	0	2	4	106.4	105.836	151.0985	71.764999	1	1	0	0	1	1	0	1	1	1	0	0	0	1	1	0	0	0	0	0	1	1	1	1	0	0	0	1	0	0	0	0	0	0	0	2	6	0	0	12	2	0	2	6	2	0	0	0	1	1	0	0	0	0	0	1	1	2	2	0	0	0	2	0	0	0	0	0	0	0	8.3377	14.5362	0	0	39.355701	1.6912	0	1.3936	8.7603	3.509	0	0	0	4.828	5.6103	0	0	0	0	0	2.7533	17.4205	34.035599	16.0728	0	0	0	34.847698	0	0	0	0	0	0	0	4.1688	2.4227	0	0	3.2796	0.8456	0	0.6968	1.46	1.7545	0	0	0	4.828	5.6103	0	0	0	0	0	2.7533	17.4205	17.017799	8.0364	0	0	0	17.4238	0	0	0	0	0	0	0	212	629	245	576	64	29.531199	1.880597	2.020053	0.184018	6,620	7.688734	37.375717	25	3.284095	0.210877	9,519.3633	186.3604	240.66704	93.5	27,774	47,554	56.857143	13	28,562	82,910	315.2381	209	4,462	266	66.881638	6.599806	2.417769	1,332	633	15.071428	2.034014	23.686245	13.943654	10.107002	6.957964	4.652496	2.787669	0.563958	0.309859	0.165689	0.089205	0.047474	0.025342	5,876.4941	352.15741	5.683723	1,044	0.929577	8.5	4	3.576389	2.392778	1.389167	1.142177	0.788265	0.721372	0.432199	0.427107	0.188889	0.065574	0.055881	0.037387	0.022406	0.017306	0.011765	0.010608	0.006451	0.006674	0.416267	36,276	99.293098	186.3604	128.62798	24.25	16	88	0	48	0	0	0	86	0	104	0	0	0	0	0	0	4	0	0	0	0	0	5,471.9048	5,479.3149	5,470.2114	7,382.2217	7,879.9399	1.663851	1.661712	1.664158	1.255315	1.180106	20	10	1	1.381788	30.061903	20.282427	17.85598	14.375997	11.786868	8.161106	30.061903	20.282427	17.85598	14.375997	11.786868	7.924107	0.71576	0.450721	0.292721	0.184308	0.120274	0.075468	5.006394	414.08771	34.749744	17.543432	15.154872	14.514995	0.569161	0.328082	0.180039	0.100141	105.83334	0	0	1	3	0	0	0	0	42	45	21	23	4	2	0.5	2	44	-21	0.5	-2	0.095238	717.59943	1.780932	715.81848	65.683243	111.01847	97.218269	30.425825	9.047772	16.425537	4.298225	0	35.550434	347.93167	28.171394	27.131687	60.267773	0	0	57.655075	54.159927	146.97754	257.27853	35.014828	0	15.87979	0	35.062889	1,130	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(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_1131	null	5.958607	388.54349	2.2653	2	2	6	27	0	4	3	79.360001	61.25	107.5043	50.410999	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	2	4	0	0	9	4	0	0	3	0	0	0	0	1	0	0	0	0	0	0	0	1	2	0	0	0	0	0	0	0	0	1	0	0	0	9.7565	9.5466	0	0	35.817799	6.7907	0	0	9.0089	0	0	0	0	5.0393	0	0	0	0	0	0	0	17.2031	34.506699	0	0	0	0	0	0	0	0	-2.1872	0	0	0	4.8783	2.3867	0	0	3.9798	1.6977	0	0	3.003	0	0	0	0	5.0393	0	0	0	0	0	0	0	17.2031	17.2533	0	0	0	0	0	0	0	0	-2.1872	0	0	0	140	289.02368	160	228.46153	40	18.780642	1.851429	2.00487	0.230752	1,982	5.646724	25.969969	19	2.907691	0.245147	549.31323	100.208	134.17012	56.166668	8,419	12,054.385	24.844994	9	8,583	17,544.461	146.81482	103	1,183	99	33.479645	5.541907	4.861904	615	292	10.814815	1.7476	16.382149	10.351075	8.809064	6.120154	4.645354	2.842742	0.606746	0.356934	0.214855	0.124901	0.074925	0.045123	1,636.6666	101.58539	4.663734	216	1.070801	7	2.888889	2.125	1.848889	0.930556	0.673469	0.427083	0.349458	0.226875	0.066116	0.241379	0.070461	0.053125	0.051358	0.025849	0.019242	0.012561	0.012481	0.009864	0.00348	0.49632	8,395	60.243633	100.208	87.595833	14.027778	0	11	3	0	0	0	0	12	6	0	0	0	0	0	0	0	0	0	0	0	0	0	1,640.1339	1,706.1602	1,640.2463	1,965.4419	1,984.7611	1.842422	1.763162	1.842298	1.530212	1.515513	14	7	1	1.531805	19.690947	13.69169	13.591785	10.004176	8.453561	5.969015	19.440947	12.838137	12.305554	9.189402	7.423531	5.043471	0.720035	0.442694	0.300135	0.187539	0.119734	0.080055	3.823144	223.33543	22.191181	10.005299	9.697683	8.223311	0.588183	0.322502	0.16594	0.096915	60.805557	0	0	0	3	0	0	0	0	27	29	18	18	3	3	1	1	33	-15	0.666667	-1.666667	0.166667	497.81427	1.780932	496.03336	37.188885	91.945724	66.647545	0	7.938765	0	0	0	0	294.09335	18.41943	0	33.795429	0	0	89.251427	16.344793	132.72856	163.6758	10.746737	0	8.188327	0	24.663788	1,131	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of xanthommatin, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a xanthommatin." }
S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_1132	null	5.958607	460.6492	2.9418	3	2	10	32	0	4	3	88.589996	70.917	128.3436	58.388	1	1	0	0	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	1	0	0	0	3	7	0	0	8	4	0	0	4	0	0	0	0	1	0	0	0	0	0	0	0	1	2	1	0	0	0	0	0	0	0	1	0	0	0	14.5829	17.9046	0	0	33.601501	6.9753	0	0	12.1567	0	0	0	0	5.1407	0	0	0	0	0	0	0	17.7644	35.630901	9.2063	0	0	0	0	0	0	0	-2.187	0	0	0	4.861	2.5578	0	0	4.2002	1.7438	0	0	3.0392	0	0	0	0	5.1407	0	0	0	0	0	0	0	17.7644	17.8155	9.2063	0	0	0	0	0	0	0	-2.187	0	0	0	162	345.02368	184	272.46155	47	21.958694	1.837321	1.986172	0.213401	3,312	6.677419	30.222895	20	3.225188	0.246216	2,094.5962	125.23844	169.888	67.166664	13,768	19,488.309	37.8125	10	13,888	27,736.461	207	146	1,952	180	39.520668	5.763252	4.937922	902	434	13.5625	2.285156	19.834366	12.39977	10.196002	6.885913	5.212028	3.220938	0.619824	0.364699	0.216936	0.122963	0.073409	0.043526	2,795	147.17877	5.518318	216	1.094097	8	3.111111	2.4375	2	1.076389	0.774694	0.618056	0.501386	0.3125	0.16937	0.235294	0.066194	0.051862	0.045455	0.024463	0.017607	0.014047	0.012535	0.009191	0.005646	0.476647	16,570	71.924248	125.23844	103.18694	17.027779	0	20	3	0	0	0	0	38	14	0	0	0	0	0	0	0	0	0	0	0	0	0	2,776.1653	2,853.1587	2,776.46	3,423.7424	3,502.2046	1.794375	1.738549	1.794206	1.46967	1.442017	18	9	1	1.50775	23.389618	16.123543	15.482188	11.386769	9.592305	6.907053	23.139618	15.269989	14.195957	10.571994	8.562275	5.981509	0.723113	0.449117	0.302042	0.188786	0.120595	0.080831	4.261785	276.84546	27.093573	12.987424	12.162826	10.996116	0.57753	0.315454	0.162975	0.094656	70.472221	0	0	0	3	0	0	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	617.88422	1.780932	616.10327	65.333481	83.365723	76.651779	0	10.58502	0	0	0	0	381.94818	28.423664	0	33.795429	0	0	90.977158	23.440411	194.35304	203.29564	10.746737	0	8.188327	0	24.663788	1,132	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvic acid." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)C(O)C1[NH2+]Cc2c(C1)cccc2	BACE_1133	null	5.958607	550.65918	4.0898	3	3	11	40	0	3	4	86.25	98.001999	150.50281	69.528999	1	1	0	0	1	1	0	1	1	0	0	0	0	1	1	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	2	7	0	0	11	3	0	2	7	0	0	0	0	1	1	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	0	9.5742	18.7981	0	0	37.8442	3.653	0	2.5175	12.2275	0	0	0	0	4.9456	5.8316	0	0	0	0	4.2037	0	17.9415	35.875599	0	0	0	0	35.158401	0	0	0	0	0	0	0	4.7871	2.6854	0	0	3.4404	1.2177	0	1.2587	1.7468	0	0	0	0	4.9456	5.8316	0	0	0	0	4.2037	0	17.9415	17.937799	0	0	0	0	17.579201	0	0	0	0	0	0	0	204	545	237	505	64	28.144903	1.875	2.021061	0.188495	5,595	7.173077	35.684971	25	3.077167	0.206173	11,390.528	177.1909	224.54243	87.5	23,593	38,222	47.424999	13	24,305	62,938	279.75	187	3,710	208	61.205662	6.455418	2.386436	1,128	534	13.35	1.85	23.076855	14.019536	10.501889	7.405858	5.452313	3.179574	0.576921	0.326036	0.177998	0.097446	0.056209	0.032117	4,816.1904	302.5383	5.351953	1,260	0.978107	8.5	4.444445	3.25	2.271111	1.548611	1.039184	0.786458	0.702192	0.455	0.400571	0.197674	0.07533	0.050781	0.036049	0.024581	0.015745	0.011738	0.010639	0.007339	0.007153	0.429877	28,659	95.652298	177.1909	120.59595	22.25	20	47	0	52	0	0	0	20	0	54	0	0	0	0	0	0	4	0	0	0	0	0	4,796.5952	4,802.2104	4,794.5527	5,915.0713	6,235.1021	1.642568	1.640783	1.643028	1.344018	1.278888	17	9	0.888889	1.413706	28.64769	19.282427	17.112421	14.020282	11.759635	7.644044	28.64769	19.282427	17.112421	14.020282	11.759635	7.644044	0.716192	0.448429	0.290041	0.184477	0.121233	0.077213	4.772785	394.88483	32.789036	16.093708	12.969723	13.192429	0.572738	0.33624	0.185892	0.100492	98	0	0	0	4	0	0	0	0	40	43	22	24	4	2	0.5	2	46	-22	0.55	-2	0.090909	703.5293	1.780932	701.74835	68.393715	111.01847	94.147575	0	12.653861	11.360349	0	0	35.550434	370.40488	18.41943	35.876671	43.034393	0	0	63.511436	61.255547	241.2198	162.8185	29.158466	0	23.571255	0	24.663788	1,133	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." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCC)cc1	BACE_1135	null	5.939302	417.9306	6.6225	2	1	7	30	0	0	4	53.07	62.446999	121.0103	59.366001	1	1	0	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	1	3	0	0	13	0	0	0	8	0	0	0	1	0	0	0	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	4.5741	7.3485	0	0	46.241501	0	0	0	16.645599	0	0	0	9.1564	0	0	0	0	0	6.3009	0	3.8212	0	0	8.4778	0	0	0	0	0	0	0	0	8.1064	0	0	4.5741	2.4495	0	0	3.557	0	0	0	2.0807	0	0	0	9.1564	0	0	0	0	0	6.3009	0	3.8212	0	0	8.4778	0	0	0	0	0	0	0	0	8.1064	0	0	156	353.60495	183	395.11111	46	22.364161	2	2.107436	0.211458	2,505	5.758621	28.091681	21	2.885918	0.222484	87.441406	119.20002	152.76843	62.833332	10,789	16,150.777	31.533333	9	11,186	24,653.555	167	109	1,740	163	17.607792	2.40689	1.154699	718	334	11.133333	1.8	16.884865	10.04519	7.096435	4.901824	3.335055	2.01673	0.562829	0.3044	0.157699	0.081697	0.043882	0.022917	1,971.1333	163.181	3.333749	1,080	0.913199	5	3.111111	1.847222	1.476667	1.073889	0.737914	0.412344	0.38348	0.252191	0.127336	0.151515	0.069136	0.040157	0.032815	0.022849	0.016042	0.008773	0.009587	0.008406	0.006702	0.35928	10,619	69.774734	119.20002	93.231247	14.666667	10	26	0	0	20	0	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	0	1,868.5568	1,882.9403	1,868.4924	2,428.4348	2,556.7979	1.90184	1.890185	1.901832	1.485535	1.412935	14	7	1	1.418501	21.424074	14.940873	13.161839	11.132735	9.058683	6.485229	20.924074	14.652199	12.791049	10.774322	8.749691	5.931914	0.697469	0.444006	0.284246	0.179572	0.115128	0.071469	4.110212	271.39813	23.608603	11.543459	10.301444	9.084165	0.569048	0.331228	0.183735	0.105918	62.444443	0	0	1	3	0	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	488.06403	0	488.06403	27.768694	124.39301	29.513493	9.751966	3.611739	6.982158	13.584602	0	7.026261	265.4321	9.45105	12.853045	9.441768	0	0	88.692787	66.465668	62.958733	211.10298	27.097986	0	0	0	0	1,135	6-[[2-(2-chlorophenyl)-5-(4-propoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine in which the amino groups at positions 1 and 2 are substituted by a methyl and a 4,5-dihydro-1H-pyrazol-1-yl groups, respectively. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It has a role as an antifungal agent and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a pyrazolidine antifungal drug and a member of pyrazoles." }
Clc1cccc(-c2cc3c(Oc4c(cc(OC)cc4)C34N=C(OC4)N)cc2)c1F	BACE_1136	null	5.931814	410.82541	5.0442	4	0	2	29	0	1	5	66.07	69.030998	106.6627	51.412998	1	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	1	1	0	0	9	0	0	1	9	0	1	0	1	0	0	0	0	1	0	0	0	0	0	3	0	0	0	1	0	0	0	0	1	0	0	3.5072	1.4668	0	0	27.4699	0	0	0.9939	11.9601	0	-0.07	0	8.8242	0	0	0	0	6.1626	0	0	0	0	0	22.716801	0	0	0	16.7791	0	0	0	0	7.0315	0	0	3.5072	1.4668	0	0	3.0522	0	0	0.9939	1.3289	0	-0.07	0	8.8242	0	0	0	0	6.1626	0	0	0	0	0	7.5723	0	0	0	16.7791	0	0	0	0	7.0315	0	0	166	453.60495	206	473.11111	56	22.076477	1.988571	2.140968	0.212831	2,017	4.96798	26.551065	28	2.659753	0.197267	167.74088	122.25382	142.53729	63.833332	9,006	15,215.889	23.824018	12	9,558	26,860.889	139.10345	96	1,250	102	37.13176	6.635973	2.160118	596	270	9.310345	1.376932	15.408497	8.950912	6.875459	5.269944	3.726185	2.386411	0.531327	0.27124	0.137509	0.072191	0.037262	0.018791	1,364.3549	153.12411	2.740841	6,120	0.813719	7	4.666667	2.659722	2.472222	1.333611	0.96576	0.642397	0.374417	0.231566	0.107336	0.212121	0.093333	0.047495	0.045782	0.025646	0.021461	0.016905	0.011701	0.010068	0.007667	0.484513	7,423	73.152916	122.25382	91.635162	15.166667	2	26	0	16	18	0	0	16	0	25	28	0	0	0	0	0	0	3	0	0	0	0	1,521.3109	1,534.8114	1,520.1788	1,960.1154	2,056.0522	1.85621	1.844613	1.857131	1.477991	1.417021	12	6	1	1.409277	20.672998	14.302681	13.51239	12.409389	10.129442	8.095818	20.172998	14.014006	13.1416	12.002159	9.903784	7.583749	0.695621	0.424667	0.262832	0.164413	0.099038	0.062162	3.827081	289.84824	21.253681	8.392104	6.221162	6.150452	0.597414	0.370488	0.20684	0.12396	69.027779	0	0	1	4	0	0	0	0	29	33	24	28	5	1	0.2	5	55	-27	0.827586	-2.25	0.041667	400.65048	0	400.65048	32.383957	71.398552	20.071724	29.003626	18.911983	22.792709	0	0	17.775217	188.31273	29.003626	12.853045	27.482035	0	0	52.647068	53.436314	19.942474	175.59642	19.93047	0	9.75903	0	0	1,136	2'-(3-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine	{ "generated_text": "The molecule is an organic heterotetracyclic compound that is 3a,4,5,9b-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione substituted at position 4 by a 4-amino-5-cyano-1H-imidazol-2-yl group. It has a role as a fluorochrome. It is an imidazolidinone, an organofluorine compound, an organic heterotetracyclic compound, a tertiary amino compound and an alkaloid." }