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israel
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test123

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train · 1.21k rows

smiles stringlengths 17 198	CID stringlengths 6 9	Class int64 0 1	Unnamed: 3 float64	pIC50 float64 2.7 10.5	MW float64 138 1.35k	AlogP float64 -3.95 7.62	HBA int64 0 12	HBD int64 0 15	RB int64 0 40	HeavyAtomCount int64 10 97	ChiralCenterCount int64 0 10	ChiralCenterCountAllPossible int64 0 12	RingCount int64 0 7	PSA float64 16.6 525	Estate float64 23.3 275	MR float64 39.2 336	Polar float64 19.7 148	sCH3_Key int64 0 1	dCH2_Key int64 0 1	ssCH2_Key int64 0 1	tCH_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	tsC_Key int64 0 1	dssC_Key int64 0 1	aasC_Key int64 0 1	aaaC_Key int64 0 1	ssssC_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	ssNH_Key int64 0 1	aaNH_Key int64 0 1	tN_Key int64 0 1	sssNH_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	aasN_Key int64 0 1	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_Key int64 0 1	aaO_Key int64 0 1	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	sCH3_Cnt int64 0 11	dCH2_Cnt int64 0 1	ssCH2_Cnt int64 0 25	tCH_Cnt int64 0 1	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	tsC_Cnt int64 0 2	dssC_Cnt int64 0 13	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 4	ssssC_Cnt int64 0 3	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	ssNH_Cnt int64 0 9	aaNH_Cnt int64 0 2	tN_Cnt int64 0 1	sssNH_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 4	sssN_Cnt int64 0 3	aasN_Cnt int64 0 1	sOH_Cnt int64 0 3	dO_Cnt int64 0 10	ssO_Cnt int64 0 4	aaO_Cnt int64 0 1	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	sCH3_Sum float64 0 51.2	dCH2_Sum int64 0 7	ssCH2_Sum float64 -0.74 82.7	tCH_Sum int64 0 8	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	tsC_Sum float64 0 10.4	dssC_Sum float64 -0.02 15.6	aasC_Sum float64 0 20.9	aaaC_Sum float64 0 9.04	ssssC_Sum float64 -15.56 4.35	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	ssNH_Sum float64 0 51.7	aaNH_Sum float64 0 10.9	tN_Sum float64 0 12.2	sssNH_Sum int64 0 4	dsN_Sum float64 0 14.9	aaN_Sum float64 0 18	sssN_Sum float64 0 13	aasN_Sum float64 0 4.62	sOH_Sum float64 0 51.3	dO_Sum float64 0 197	ssO_Sum float64 0 35.7	aaO_Sum float64 0 9.06	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	sCH3_Avg float64 0 5.39	dCH2_Avg int64 0 7	ssCH2_Avg float64 -0.37 3.62	tCH_Avg int64 0 8	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	tsC_Avg float64 0 5.18	dssC_Avg float64 -0.01 2.99	aasC_Avg float64 0 3.35	aaaC_Avg float64 0 2.6	ssssC_Avg float64 -5.44 2.38	sNH2_Avg float64 0 11.7	ssNH2_Avg float64 0 5.97	ssNH_Avg float64 0 6.98	aaNH_Avg float64 0 5.52	tN_Avg float64 0 12.2	sssNH_Avg int64 0 4	dsN_Avg float64 0 7.78	aaN_Avg float64 0 8.15	sssN_Avg float64 0 5.46	aasN_Avg float64 0 4.62	sOH_Avg float64 0 20.3	dO_Avg float64 0 21.2	ssO_Avg float64 0 10.3	aaO_Avg float64 0 9.06	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	First Zagreb (ZM1) int64 44 480	First Zagreb index by valence vertex degrees (ZM1V) float64 105 1.45k	Second Zagreb (ZM2) int64 47 547	Second Zagreb index by valence vertex degrees (ZM2V) float64 102 1.26k	Polarity (Pol) int64 10 149	Narumi Simple Topological (NST) float64 6.36 63	Narumi Harmonic Topological (NHT) float64 1.57 2.14	Narumi Geometric Topological (NGT) float64 1.75 2.22	Total structure connectivity (TSC) float64 0.13 0.4	Wiener (W) int64 127 71.5k	Mean Wiener (MW) float64 2.55 15.4	Xu (Xu) float64 10.2 72.2	Quadratic (QIndex) int64 5 49	Radial centric (RC) float64 1.49 4.32	Mean Square Distance Balaban (MSDB) float64 0.17 0.34	Superpendentic (SP) float64 5.66 388,000,000B	Harary (Har) float64 22.1 582	Log of product of row sums (LPRS) float64 32.1 706	Pogliani (Pog) float64 21.5 219	Schultz Molecular Topological (SMT) int64 529 296k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 885 519k	Mean Distance Degree Deviation (MDDD) float64 3.22 255	Ramification (Ram) int64 2 34	Gutman Molecular Topological (GMT) int64 452 305k	Gutman MTI by valence vertex degrees (GMTV) float64 1.17k 935k	Average vertex distance degree (AVDD) float64 25.4 1.47k	Unipolarity (UP) int64 19 1.05k	Centralization (CENT) int64 64 40.8k	Variation (VAR) int64 12 1.12k	Molecular electrotopological variation (MEV) float64 5.3 220	Maximal electrotopological positive variation (MEPV) float64 1.51 7.76	Maximal electrotopological negative variation (MENV) float64 1.03 7.17	Eccentric connectivity (ECCc) int64 99 6.35k	Eccentricity (ECC) int64 47 3.05k	Average eccentricity (AECC) float64 4.27 31.4	Eccentric (DECC) float64 0.66 5.04	Valence connectivity index chi-0 (vX0) float64 5.63 54.7	Valence connectivity index chi-1 (vX1) float64 3.16 31.7	Valence connectivity index chi-2 (vX2) float64 2.27 24.8	Valence connectivity index chi-3 (vX3) float64 1.4 16.8	Valence connectivity index chi-4 (vX4) float64 0.87 12.5	Valence connectivity index chi-5 (vX5) float64 0.39 7.48	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.4	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.24	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.14	Average valence connectivity index chi-4 (AvX4) float64 0.03 0.09	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 89.7 70k	First Mohar (FM) float64 -114.95 2.46k	Second Mohar (SM) float64 1.07 15.9	Spanning tree number (STN) int64 1 383k	Kier benzene-likeliness index (KBLI) float64 0.77 1.19	Topological charge index of order 1 (TCI1) float64 1.5 24	Topological charge index of order 2 (TCI2) float64 0.89 12.4	Topological charge index of order 3 (TCI3) float64 0.25 6.9	Topological charge index of order 4 (TCI4) float64 0.34 6.51	Topological charge index of order 5 (TCI5) float64 0.06 4.46	Topological charge index of order 6 (TCI6) float64 0 3.14	Topological charge index of order 7 (TCI7) float64 0 3.08	Topological charge index of order 8 (TCI8) float64 0 2.28	Topological charge index of order 9 (TCI9) float64 0 1.5	Topological charge index of order 10 (TCI10) float64 0 1.5	Mean topological charge index of order 1 (MTCI1) float64 0.1 0.4	Mean topological charge index of order 2 (MTCI2) float64 0.05 0.12	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.02 0.07	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.05	Mean topological charge index of order 6 (MTCI6) float64 0 0.05	Mean topological charge index of order 7 (MTCI7) float64 0 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.03	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.02	Global topological charge (GTC) float64 0.3 0.74	Hyper-distance-path index (HDPI) int64 285 788k	Reciprocal hyper-distance-path index (RHDPI) float64 16.7 248	Square reciprocal distance sum (SRDS) float64 22.1 582	Modified Randic connectivity (MRC) float64 29.9 291	Kier Hall electronegativity (KHE) float64 5.5 58.8	Sum of topological distances between N..N (STD(N N)) int64 0 1.06k	Sum of topological distances between N..O (STD(N O)) int64 0 3.39k	Sum of topological distances between N..S (STD(N S)) int64 0 80	Sum of topological distances between N..F (STD(N F)) int64 0 317	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 96	Sum of topological distances between N..Br (STD(N Br)) int64 0 62	Sum of topological distances between O..O (STD(O O)) int64 0 2.32k	Sum of topological distances between O..S (STD(O S)) int64 0 136	Sum of topological distances between O..F (STD(O F)) int64 0 493	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 128	Sum of topological distances between O..Br (STD(O Br)) int64 0 39	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between 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 Cl..Cl (STD(Cl Cl)) int64 0 4	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 89.5 64.4k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 93.2 64.5k	Wiener-type index from mass weighted distance matrix (Whetm) float64 89.4 64.5k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 107 85.3k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 111 90.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.23 5.91	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.22 5.84	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.23 5.91	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 0.99 4.61	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.94 4.39	Topological diameter (TD) int64 5 41	Topological radius (TR) int64 3 21	Petitjean 2D shape (PJ2DS) float64 0.67 1	Balaban distance connectivity index (J) float64 1.06 5.41	Solvation connectivity index chi-0 (SCIX0) float64 7.4 71.8	Solvation connectivity index chi-1 (SCIX1) float64 4.83 45.8	Solvation connectivity index chi-2 (SCIX2) float64 3.91 42.4	Solvation connectivity index chi-3 (SCIX3) float64 2.83 32	Solvation connectivity index chi-4 (SCIX4) float64 2.03 23.8	Solvation connectivity index chi-5 (SCIX5) float64 1.18 18.5	Connectivity index chi-0 (CIX0) float64 7.4 71.8	Connectivity chi-1 [Randic connectivity] (CIX1) float64 4.83 45.8	Connectivity index chi-2 (CIX2) float64 3.91 42.4	Connectivity index chi-3 (CIX3) float64 2.83 32	Connectivity index chi-4 (CIX4) float64 2.03 23.8	Connectivity index chi-5 (CIX5) float64 1.18 17.9	Average connectivity index chi-0 (ACIX0) float64 0.68 0.78	Average connectivity index chi-1 (ACIX1) float64 0.41 0.48	Average connectivity index chi-2 (ACIX2) float64 0.25 0.34	Average connectivity index chi-3 (ACIX3) float64 0.15 0.22	Average connectivity index chi-4 (ACIX4) float64 0.09 0.14	Average connectivity index chi-5 (ACIX5) float64 0.05 0.11	reciprocal distance Randic-type index (RDR) float64 2.2 8.3	reciprocal distance square Randic-type index (RDSR) float64 46 1.25k	1-path Kier alpha-modified shape index (KAMS1) float64 7.64 87.6	2-path Kier alpha-modified shape index (KAMS2) float64 3.07 44.8	3-path Kier alpha-modified shape index (KAMS3) float64 2.84 38.2	Kier flexibility (KF) float64 2.2 40.5	path/walk 2 - Randic shape index (RSIpw2) float64 0.54 0.63	path/walk 3 - Randic shape index (RSIpw3) float64 0.27 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.23	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.14	E-state topological parameter (ETP) float64 23.3 269	Ring Count 3 (RNGCNT3) int64 0 2	Ring Count 4 (RNGCNT4) int64 0 1	Ring Count 5 (RNGCNT5) int64 0 3	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 7 (RNGCNT7) int64 0 1	Ring Count 8 (RNGCNT8) 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
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C(C)C	BACE_534	1	null	7.638272	583.7619	1.5503	4	3	10	41	0	3	5	125.86	92.417999	156.69009	71.115997	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	1	0	0	3	0	9	0	0	8	4	0	1	4	2	0	0	1	1	0	0	0	0	0	1	1	1	3	1	0	0	0	0	0	1	0	0	14.0841	0	24.325399	0	0	31.7376	6.8611	0	1.3715	10.1215	5.0259	0	0	5.4944	6.2982	0	0	0	0	0	3.6739	4.0598	18.2736	55.120602	8.9824	0	0	0	0	0	-2.6752	0	0	4.6947	0	2.7028	0	0	3.9672	1.7153	0	1.3715	2.5304	2.5129	0	0	5.4944	6.2982	0	0	0	0	0	3.6739	4.0598	18.2736	18.373501	8.9824	0	0	0	0	0	-2.6752	0	0	220	503.02368	262	441.92307	73	29.531199	1.899614	2.054994	0.184018	5,634	6.870732	36.036938	31	2.900355	0.192169	14,429.929	191.14832	229.47754	87.666664	24,331	35,844.848	44.646046	15	25,661	55,452.078	274.82925	191	3,437	215	56.01881	6.901128	5.41138	1,090	504	12.292683	1.84652	24.551256	15.382648	12.276051	9.031645	6.652228	4.233237	0.598811	0.341837	0.188862	0.103812	0.057845	0.030023	4,665.9756	377.27823	5.083023	6,840	1.02551	9	4.888889	3.791667	2.971667	2.201667	1.588707	0.755244	0.640967	0.550633	0.406191	0.2	0.075214	0.051941	0.039622	0.03016	0.022065	0.011443	0.010508	0.008471	0.006249	0.449424	27,648	103.32959	191.14832	131.32404	21.777779	37	129	20	0	0	0	88	31	0	0	0	0	0	0	0	4,615.2979	4,724.9116	4,616	5,972.8613	6,198.8584	1.604535	1.568057	1.604292	1.245326	1.198841	15	8	0.875	1.309633	29.39769	20.494987	19.655142	16.178717	13.854795	10.121598	29.14769	19.673872	18.369184	15.059489	12.662235	9.021991	0.710919	0.437197	0.282603	0.173098	0.110106	0.066338	4.755507	435.72919	32.880268	14.728774	11.112245	11.811855	0.587747	0.3447	0.19029	0.108279	91.972221	0	0	1	3	1	0	0	41	45	25	30	5	0	0	0	60	-30	0.609756	-2.4	0	732.69629	1.780932	730.91541	88.462326	76.928642	123.0796	10.921895	9.30547	4.684363	4.298225	0	0	415.01581	28.122749	17.938335	6.779002	33.175568	0	53.205711	51.392601	261.91217	221.9183	17.478146	0.230159	15.87979	0	24.663788	534	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C	BACE_535	1	null	7.638272	612.68231	4.6895	3	3	13	43	0	3	4	111.7	116.502	158.17039	75.877998	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	0	1	0	3	0	0	18	2	0	1	6	0	1	0	1	1	0	0	0	0	0	1	0	1	3	0	0	3	0	0	0	1	0	0	3.247	0	6.864	0	0	60.279598	1.931	0	0.9455	10.0804	0	-3.8896	0	4.5924	5.7235	0	0	0	0	0	2.7443	0	17.3972	50.427799	0	0	47.2346	0	0	0	-3.03	0	0	3.247	0	2.288	0	0	3.3489	0.9655	0	0.9455	1.6801	0	-3.8896	0	4.5924	5.7235	0	0	0	0	0	2.7443	0	17.3972	16.809299	0	0	15.7449	0	0	0	-3.03	0	0	222	651.02368	254	526.76923	66	29.701097	1.842857	1.995158	0.183491	7,194	7.966777	38.201931	28	3.258002	0.214871	36,013.418	192.97479	249.13036	94.666664	30,322	53,612.848	55.995674	14	31,378	97,175.539	334.60464	229	4,541	227	77.592247	6.439652	5.695357	1,347	639	14.860465	2.288805	23.705849	14.253378	10.8472	7.184211	5.098006	2.801324	0.551299	0.309856	0.16688	0.092105	0.05202	0.028585	6,408.6665	375.41168	6.756691	1,296	0.929568	10.5	4.888889	3.625	2.484444	1.715278	1.338776	0.539931	0.588309	0.54625	0.384349	0.228261	0.075214	0.054924	0.036536	0.024159	0.020284	0.008709	0.010321	0.008955	0.006101	0.467363	41,244	102.70589	192.97479	137.21712	24.777779	18	67	17	93	0	0	41	17	165	0	0	48	6	0	0	5,836.0029	5,959.4976	5,832.5137	7,666.2534	8,041.0288	1.641283	1.61077	1.64186	1.262457	1.204792	19	10	0.9	1.342958	31.286959	21.308191	21.042915	15.080827	12.654099	8.16393	31.036959	20.413853	19.693235	14.345125	11.787972	7.554781	0.72179	0.443779	0.302973	0.183912	0.120285	0.07709	5.027038	427.43076	36.164654	16.937037	15.644572	14.244699	0.587846	0.322866	0.169313	0.094216	116.05556	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	697.94049	1.780932	696.15955	35.788727	171.30861	102.3132	0	63.474167	9.368727	0	0	0	315.68704	18.41943	17.938335	6.779002	87.850845	-0.87756	102.95997	58.290565	80.722191	259.99313	23.654478	0.230159	15.87979	0	26.100143	535	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." }
Brc1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1	BACE_536	1	null	7.638272	607.56122	4.2298	4	3	12	40	0	2	4	104.07	89.251999	158.0497	73.397003	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	1	2	0	6	0	0	13	2	0	2	4	2	0	0	1	1	0	0	0	0	1	1	1	1	2	0	0	0	0	0	0	0	0	1	9.0941	0	16.626499	0	0	47.3568	2.4066	0	2.25	9.3942	3.4777	0	0	4.9636	5.9218	0	0	0	0	6.2929	3.8329	3.0298	17.5781	35.384201	0	0	0	0	0	0	0	0	4	4.547	0	2.7711	0	0	3.6428	1.2033	0	1.125	2.3485	1.7388	0	0	4.9636	5.9218	0	0	0	0	6.2929	3.8329	3.0298	17.5781	17.692101	0	0	0	0	0	0	0	0	4	202	486.06723	234	492.03705	61	28.432585	1.904762	2.035649	0.187539	5,789	7.421795	35.954006	24	3.233206	0.214473	3,205.7485	174.45564	225.80383	85.25	24,435	36,762.816	51.945	12	25,244	56,391.703	289.45001	198	3,658	230	42.045238	6.670663	2.134636	1,223	579	14.475	2.04875	22.96356	13.674978	10.040476	6.944191	4.577844	2.80498	0.574089	0.318023	0.173112	0.092589	0.049759	0.026714	5,139.4253	322.84293	5.789388	1,044	0.954068	7	4.222222	3.076389	2.290556	1.406667	1.082585	0.691043	0.622606	0.432199	0.304463	0.162791	0.072797	0.050433	0.038176	0.022688	0.016915	0.010969	0.010042	0.007085	0.005341	0.391896	30,880	94.235825	174.45564	128.8674	20.875	54	77	0	0	0	56	20	0	0	0	34	0	0	0	0	4,803.6143	4,836.0459	4,803.7002	6,204.5708	6,573.0771	1.649146	1.640888	1.649031	1.280943	1.209602	19	10	0.9	1.372347	29.484552	19.944763	17.729498	14.517225	11.458568	8.091831	28.484552	19.367413	16.913002	13.992848	10.92111	7.501278	0.712114	0.450405	0.291603	0.186571	0.118708	0.075013	4.877981	388.20044	33.668041	17.314514	14.885728	14.573644	0.569405	0.330594	0.17744	0.101697	89.25	0	0	1	3	0	0	0	40	43	21	22	4	3	0.75	1.333333	41	-19	0.525	-1.809524	0.142857	710.17316	1.780932	708.39227	64.931435	111.01847	124.06232	22.548748	9.047772	0.383005	0	0	0	378.18146	18.41943	35.318058	16.925728	0	0	105.44567	57.897663	198.25739	197.0528	30.294601	0	15.87979	0	34.682064	536	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lysergamine. The major species at pH 7.3. It is a conjugate acid of a lysergamine." }
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COCC2)C)c(F)cc1	BACE_539	1	null	7.638272	376.8125	1.7642	4	1	3	26	0	1	3	89.599998	66.529999	95.559196	43.678001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	1	0	3	0	0	6	0	0	2	5	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	4.1933	0	6.0454	0	0	16.639	0	0	2.1087	6.0527	0	0.4174	9.4142	0	4.4391	0	0	0	6.7495	5.1801	0	0	0	14.7482	8.2017	0	17.9263	0	0	0	0	6.8676	0	4.1933	0	2.0151	0	0	2.7732	0	0	1.0543	1.2105	0	0.4174	9.4142	0	4.4391	0	0	0	6.7495	5.1801	0	0	0	14.7482	8.2017	0	17.9263	0	0	0	0	6.8676	0	136	391.60495	158	372.11111	44	18.087494	1.846154	2.005058	0.235131	1,720	5.292308	24.944109	19	2.738149	0.238992	304.77533	97.064934	126.52033	57.833332	7,336	12,578.667	21.538462	9	7,471	21,557.666	132.30769	96	944	104	39.418091	6.473279	2.121105	566	268	10.307693	1.538462	14.129625	8.021633	6.189988	4.138012	2.768695	1.567329	0.543447	0.286487	0.15475	0.08276	0.043948	0.023393	1,369.0476	88.124725	4.296416	252	0.859461	7	3.777778	2.4375	1.658333	0.902778	0.563311	0.444444	0.284951	0.154375	0.151315	0.25	0.094444	0.055398	0.042521	0.026552	0.017603	0.016461	0.012389	0.007017	0.009457	0.522386	6,893	59.019005	97.064934	81.375725	14.666667	35	44	0	23	33	0	9	0	13	19	0	0	0	11	0	1,332.0914	1,345.0044	1,331.1202	1,764.3492	1,877.2285	2.035449	2.021296	2.036514	1.561428	1.471396	13	7	0.857143	1.583761	19.233841	12.659504	12.11315	9.568213	7.692912	5.361485	18.733841	12.37083	11.704901	9.279537	7.526245	5.147409	0.720532	0.441815	0.292623	0.185591	0.119464	0.076827	3.660695	217.31776	21.11425	9.263154	7.065255	7.522483	0.591117	0.337854	0.175574	0.096769	66.527779	0	0	0	2	1	0	0	26	28	19	19	3	3	1	1	35	-16	0.730769	-1.684211	0.157895	415.53415	0	415.53415	47.518948	37.363598	93.285645	10.921895	12.353073	12.281507	4.699446	0	17.775217	179.33484	10.004236	40.498199	33.738289	0	0	26.907076	57.655075	73.039726	118.1728	47.827305	0	0	7.691464	0	539	N-[3-(3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide	{ "generated_text": "The molecule is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(cyclopropylmethoxy)propyl group at the amino nitrogen atom. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is a monocarboxylic acid amide, a member of pyridines, a tertiary amino compound, a member of cyclopropanes and an organofluorine compound." }
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC(F)F)cc1	BACE_540	1	null	7.63	470.42221	3.4815	5	0	5	34	0	1	5	88.989998	94.001999	114.8894	53.18	0	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	2	0	0	11	1	0	2	5	0	2	1	0	0	0	0	0	2	2	1	0	0	0	1	0	4	0	0	0	0	0	0	0	0	1.1992	0	0	32.9944	-2.3335	0	2.2617	7.9347	0	-2.7555	9.311	0	0	0	0	0	12.3277	10.753	2.5158	0	0	0	5.9881	0	64.771202	0	0	0	0	0	0	0	0	0.5996	0	0	2.9995	-2.3335	0	1.1309	1.5869	0	-1.3778	9.311	0	0	0	0	0	6.1638	5.3765	2.5158	0	0	0	5.9881	0	16.192801	0	0	0	0	0	0	190	626	230	568	61	25.136749	1.942857	2.094503	0.199455	3,198	5.700535	30.587101	30	2.839746	0.192538	1,101.4523	150.91542	177.18143	78	13,941	27,436	36.01384	13	14,639	56,071	188.11765	119	2,350	160	59.249264	6.1718	4.32152	775	357	10.5	1.617647	17.575941	10.253378	7.873182	5.659185	4.11703	2.571927	0.516939	0.269826	0.138126	0.072554	0.038121	0.019193	2,361.9827	228.18964	3.022333	6,264	0.809477	9	4.888889	3.548611	2.432778	1.632778	1.289025	0.905435	0.496874	0.495949	0.243343	0.236842	0.08577	0.058174	0.038012	0.024739	0.022614	0.016462	0.009555	0.011534	0.008111	0.503703	13,266	86.10408	150.91542	104.40447	20	81	50	0	200	0	0	0	0	24	0	0	0	52	0	0	2,490.0356	2,494.313	2,485.8423	3,280.5923	3,510.123	1.782142	1.779692	1.784183	1.410344	1.332896	14	7	1	1.398438	23.924074	16.282461	15.840038	12.736918	11.119926	8.351873	23.924074	16.282461	15.840038	12.736918	11.119926	8.151889	0.703649	0.428486	0.277895	0.163294	0.102962	0.063193	4.206193	352.0452	25.415771	10.259807	8.406973	7.669438	0.595082	0.340132	0.19478	0.118579	94	0	0	1	4	0	0	0	34	38	27	29	5	3	0.6	1.666667	55	-26	0.794118	-1.925926	0.111111	473.91571	0	473.91571	26.223045	62.533512	89.539268	30.322231	64.655746	18.328981	36.036945	0	0	146.27597	0	32.311829	64.627296	36.484203	0	42.899986	32.988831	45.715	141.063	68.856583	3.271739	0	-1.273525	6.970751	540	8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-(3-pyrimidin-5-ylphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine	{ "generated_text": "The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by cyclopropyl, 3,5-bis(trifluoromethyl)phenyl and trifluoromethyl groups, respectively. It has a role as a chelator. It is a member of triazoles, a tertiary alcohol, a member of cyclopropanes and an organofluorine compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(O)CC1)c1cc(ccc1)C(C)(C)C	BACE_541	1	null	7.619789	489.61771	3.0411	3	4	9	35	0	2	3	86.169998	87.000999	131.66991	59.474998	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	4	0	6	0	0	7	3	0	1	5	0	2	0	1	1	0	0	0	0	0	0	0	2	1	0	0	2	0	0	0	0	0	0	19.428801	0	17.6359	0	0	26.6409	3.9408	0	1.3433	9.773	0	3.7192	0	5.6437	5.7954	0	0	0	0	0	0	0	34.595299	16.5103	0	0	34.838001	0	0	0	0	0	0	4.8572	0	2.9393	0	0	3.8058	1.3136	0	1.3433	1.9546	0	1.8596	0	5.6437	5.7954	0	0	0	0	0	0	0	17.297701	16.5103	0	0	17.419001	0	0	0	0	0	0	182	455	209	407	55	23.057306	1.75	1.932434	0.208255	3,818	6.416807	31.841587	24	2.825134	0.210802	29,099.699	147.62935	187.84995	77	15,778	25,912	35.366531	13	15,827	41,782	218.17143	153	2,281	132	53.810825	5.702654	2.360117	825	399	11.4	1.588571	21.152098	12.41449	11.01413	7.132021	5.061426	3.168374	0.604346	0.335527	0.203965	0.111438	0.063268	0.036418	3,368.6667	162.59665	5.399767	216	1.00658	11.5	4.666667	2.875	2.044444	1.958333	1.158367	0.887153	0.714538	0.356875	0.384144	0.310811	0.08642	0.052273	0.03786	0.03497	0.019633	0.01613	0.014011	0.007758	0.009369	0.579866	17,641	82.400314	147.62935	102.55312	20	4	28	0	28	0	0	24	0	56	0	0	0	4	0	0	3,342.8928	3,346.5278	3,340.9333	4,049.9106	4,253.2656	1.909257	1.907354	1.909986	1.591344	1.52039	14	7	1	1.681129	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	25.802753	16.375666	16.396139	11.62372	9.383378	6.508853	0.737222	0.442586	0.303632	0.181621	0.117292	0.074814	4.253456	326.8941	29.438499	12.618457	11.43428	10.613383	0.597438	0.319986	0.16216	0.095778	87	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	663.77032	23.105251	640.6651	76.323441	63.09219	76.994812	21.32432	7.938765	11.360349	0	0	35.550434	371.18604	35.057926	24.717337	35.550434	0	0	56.657166	36.54715	282.77182	120.14577	23.302103	7.98017	16.376654	0	24.663788	541	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." }
Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1	BACE_543	1	null	7.619789	536.5661	5.4815	1	1	3	35	0	4	6	36.919998	64.167	144.8632	64.192001	0	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	13	0	0	8	4	0	1	4	0	1	0	1	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	46.213799	0	0	34.301701	10.6454	0	2.7145	12.7048	0	1.9244	0	5.5283	0	0	0	0	0	0	5.441	0	0	21.0812	0	0	0	0	0	0	0	0	5	0	0	3.5549	0	0	4.2877	2.6614	0	2.7145	3.1762	0	1.9244	0	5.5283	0	0	0	0	0	0	5.441	0	0	21.0812	0	0	0	0	0	0	0	0	5	196	326.06723	240	364.03705	64	27.621655	2.110553	2.201613	0.190272	3,495	5.87395	31.420319	31	2.871124	0.193142	38.418747	157.37978	184.69098	71.75	15,799	19,912.408	33.17551	12	17,289	27,225.703	199.71428	138	2,160	149	22.51635	7.543445	1.237341	902	401	11.457143	1.555918	20.931368	14.115863	11.721303	9.941623	7.901984	5.219701	0.598039	0.352897	0.202091	0.118353	0.069316	0.039543	2,608.7429	302.57214	3.924202	37,800	1.05869	6	4.888889	2.652778	2.138333	1.656389	1.014694	0.614619	0.400109	0.287816	0.155498	0.15	0.084291	0.04145	0.032897	0.025881	0.016634	0.010597	0.007549	0.006396	0.004443	0.375696	14,954	89.547356	157.37978	112.91419	15.625	4	6	0	0	0	15	0	0	0	0	8	0	0	0	0	3,127.0071	3,151.9619	3,126.5625	3,559.6299	3,667.5264	1.353864	1.346107	1.353955	1.18098	1.143607	15	8	0.875	1.221497	24.829851	17.731983	16.281546	14.497907	12.547842	9.017501	23.829851	17.154634	15.465049	13.973529	12.078426	8.229362	0.680853	0.428866	0.266639	0.166352	0.105951	0.064798	4.410647	370.47253	26.025301	11.486188	8.905341	8.5409	0.584014	0.359155	0.209146	0.118323	64.166664	0	0	1	5	0	0	0	35	40	32	34	6	4	0.666667	1.5	64	-30	0.914286	-1.875	0.125	627.33929	1.780932	625.55835	61.892517	61.091579	50.582294	0	7.938765	0.383005	0	0	0	445.45111	1.780932	17.938335	0.704958	0	0	95.458679	52.860218	292.34286	133.60933	0	0	7.98017	0	24.663788	543	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." }
S1(=O)(=O)CC(Cc2cc(OCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_544	1	null	7.619789	479.62769	2.2628	3	3	8	33	0	4	3	114.61	81.167999	128.10741	57.813	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	1	1	1	0	1	0	0	0	1	0	0	4	0	5	0	0	6	3	0	0	6	0	1	1	1	0	0	0	0	0	0	0	0	1	2	1	0	1	0	0	0	1	0	0	19.3515	0	11.0573	0	0	23.944599	4.0435	0	0	12.1098	0	1.8081	9.3725	5.0399	0	0	0	0	0	0	0	0	17.606899	35.3792	8.3472	0	18.4244	0	0	0	-2.3523	0	0	4.8379	0	2.2115	0	0	3.9908	1.3478	0	0	2.0183	0	1.8081	9.3725	5.0399	0	0	0	0	0	0	0	0	17.606899	17.6896	8.3472	0	18.4244	0	0	0	-2.3523	0	0	174	417.02368	201	336.46155	53	21.671013	1.736842	1.928413	0.214813	3,434	6.503788	30.650995	24	3.048203	0.230991	24,833.273	134.31648	175.51378	71.166664	14,226	21,969.77	34.920109	13	14,277	33,637.539	208.12122	149	1,951	143	54.461926	6.283022	5.093789	845	408	12.363636	2.170799	20.143417	12.07928	10.796573	6.903841	5.155656	3.268051	0.610407	0.345122	0.207626	0.111352	0.066098	0.039374	2,858.3333	146.0843	5.393559	216	1.035367	10.5	4.444445	3.3125	2.6	1.361111	0.915918	0.809028	0.686571	0.418125	0.181614	0.3	0.08547	0.0625	0.053061	0.02896	0.020354	0.017588	0.014925	0.010721	0.005859	0.593579	16,592	76.695442	134.31648	104.98194	18.527779	9	48	11	11	0	0	35	13	27	0	0	7	0	0	0	2,863.1072	2,930.7581	2,862.3027	3,546.8938	3,654.8376	1.886507	1.837661	1.886872	1.544058	1.50514	16	8	1	1.580992	24.63854	16.24555	16.869186	12.162612	10.058274	7.435853	24.38854	15.391997	15.582956	11.347837	9.028245	6.510309	0.739047	0.439771	0.299672	0.18303	0.115747	0.078437	4.154768	298.83441	28.019377	11.661364	10.526099	9.901338	0.60083	0.331213	0.166789	0.096479	80.722221	0	0	0	3	0	0	0	33	35	18	18	3	3	1	1	33	-15	0.545455	-1.666667	0.166667	613.96393	1.780932	612.18304	66.329643	71.510376	86.719269	9.751966	7.938765	15.429726	0	0	17.775217	338.50897	28.171394	12.853045	51.570648	0	0	56.657166	37.954151	187.51576	169.89104	36.498634	0	8.188327	0	24.663788	544	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of erlotinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an erlotinib." }
Clc1cc(cc(F)c1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_545	1	null	7.619789	385.8623	4.6155	2	0	1	27	0	1	4	58.689999	64.946999	104.0148	47.189999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	0	0	1	0	0	0	0	1	0	3	0	2	0	0	6	0	0	2	6	0	2	1	0	0	0	0	0	1	0	1	0	0	1	0	0	1	0	0	0	0	1	0	13.5307	0	5.2026	0	0	19.1444	0	0	2.595	10.1392	0	1.7131	9.5002	0	0	0	0	0	6.7838	0	3.0101	0	0	16.758301	0	0	16.4345	0	0	0	0	7.3618	0	4.5102	0	2.6013	0	0	3.1907	0	0	1.2975	1.6899	0	0.8565	9.5002	0	0	0	0	0	6.7838	0	3.0101	0	0	16.758301	0	0	16.4345	0	0	0	0	7.3618	0	156	369.60495	191	385.11111	51	18.898424	1.8	2.013635	0.230031	1,656	4.717949	24.917171	27	2.405779	0.201173	1,673.2675	109.98889	129.34782	58.333332	7,200	11,483	20.123457	13	7,379	18,424.777	122.66666	85	1,017	82	35.55859	6.149331	2.274756	479	223	8.259259	1.231824	15.51427	8.846703	8.242263	5.462215	4.271958	2.790072	0.574603	0.29489	0.171714	0.084034	0.046945	0.025136	1,165.0286	106.61757	2.799206	1,050	0.88467	9.5	4.444445	3.861111	2.716111	1.601389	0.738866	0.689272	0.354009	0.369699	0.049383	0.316667	0.092593	0.075708	0.054322	0.034072	0.019969	0.024617	0.012643	0.018485	0.004115	0.649076	5,814	66.83564	109.98889	81.574158	13.916667	6	9	0	27	27	0	0	0	9	9	0	0	0	4	0	1,316.2122	1,328.6199	1,315.033	1,506.7986	1,555.7406	1.992746	1.979319	1.993992	1.782358	1.736679	10	5	1	1.590259	20.060114	12.899303	13.63296	10.807318	9.63073	7.039518	19.560114	12.610628	13.224712	10.571615	9.278171	6.647083	0.724449	0.420354	0.275515	0.16264	0.101958	0.062708	3.547695	257.52383	20.661026	7.269164	5.947767	5.562533	0.618122	0.359195	0.202453	0.119758	64.944443	0	0	1	3	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	426.8179	0	426.8179	54.84317	38.395195	45.990231	0	18.911983	7.597144	0	0	17.775217	243.30496	0	30.791382	27.482035	0.447259	0	64.67852	44.875477	156.68144	64.572937	25.751898	3.556777	7.98017	0	0	545	2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-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 positions 3 and 6 by (2-chloro-4-fluorophenyl)methyl and methyl groups respectively. It is a potent inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) for the treatment of advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azabicycloalkane, a member of monochlorobenzenes, a member of monofluorobenzenes and an olefinic compound. It is a conjugate base of a rolapitant(1+)." }
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1	BACE_546	1	null	7.60206	673.79022	3.1078	6	3	15	47	1	3	4	142.52	119.253	174.8076	79.158997	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	1	0	1	0	1	1	1	0	1	0	0	0	1	0	0	3	0	9	0	0	10	2	0	2	8	0	0	0	1	1	0	0	0	1	0	1	0	1	3	2	0	2	0	0	0	1	0	0	12.5182	0	21.2206	0	0	33.968498	1.7751	0	3.1214	13.3187	0	0	0	4.8998	5.8568	0	0	0	6.6216	0	3.3389	0	17.8521	53.4394	16.433701	0	35.612801	0	0	0	-2.7628	0	0	4.1727	0	2.3578	0	0	3.3968	0.8876	0	1.5607	1.6648	0	0	0	4.8998	5.8568	0	0	0	6.6216	0	3.3389	0	17.8521	17.813101	8.2169	0	17.8064	0	0	0	-2.7628	0	0	238	685.02368	273	560.9231	73	32.303787	1.837134	1.988369	0.175944	8,734	8.079556	40.662994	28	3.275112	0.196385	124,326.69	220.32582	277.11694	103.66666	36,391	60,680.461	65.141693	15	37,278	102,968.92	371.65958	251	5,671	296	83.310936	6.856502	5.395565	1,508	721	15.340425	2.03531	27.215433	16.285612	12.319643	8.497447	5.956765	3.390147	0.579052	0.325712	0.178546	0.09997	0.055671	0.030542	7,761.6665	417.14529	5.824318	1,296	0.977137	11.5	5.111111	3.6875	2.622222	2.090278	1.528163	0.862847	0.945326	0.630625	0.525048	0.23	0.074074	0.050514	0.03642	0.028247	0.018866	0.010272	0.011966	0.007691	0.006326	0.468049	49,435	113.47304	220.32582	150.98715	27.277779	39	164	23	74	0	0	141	39	134	0	0	24	4	0	0	7,074.1992	7,207.0161	7,072.2891	9,649.3418	10,202.955	1.772575	1.740325	1.772855	1.322378	1.255075	20	10	1	1.44298	34.226116	23.303848	21.81329	17.0826	14.040874	9.184368	33.976116	22.482735	20.508604	15.980138	13.024392	8.561242	0.722896	0.449655	0.297226	0.188002	0.121723	0.077128	5.256122	486.65604	40.157372	19.843979	16.966417	16.954937	0.5769	0.326597	0.169714	0.091969	118.80556	0	0	0	4	0	0	0	47	50	24	24	4	4	1	1	44	-20	0.510638	-1.666667	0.166667	824.42865	1.780932	822.64777	88.979279	102.66863	119.10977	9.751966	21.871319	21.1099	0	0	35.550434	425.38739	28.171394	29.721617	42.329433	33.175568	11.863713	27.465719	90.239334	248.57712	237.09621	35.244987	0	15.87979	0	24.663788	546	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of rigosertib, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rigosertib." }
O=C1N(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_547	1	null	7.60206	548.77911	3.9419	3	3	12	40	0	4	4	86.25	83.75	159.7413	70.693001	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	4	0	10	0	0	9	5	0	2	3	0	1	0	1	1	0	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	21.040701	0	31.7451	0	0	38.2808	10.5094	0	4.383	9.7524	0	1.888	0	5.4674	6.956	0	0	0	0	0	4.791	0	18.6754	38.071499	0	0	0	0	0	0	0	0	0	5.2602	0	3.1745	0	0	4.2534	2.1019	0	2.1915	3.2508	0	1.888	0	5.4674	6.956	0	0	0	0	0	4.791	0	18.6754	19.035801	0	0	0	0	0	0	0	0	0	206	413	239	414	62	28.027121	1.867704	2.015119	0.188891	5,956	7.635898	36.127048	26	3.242092	0.221621	9,089.126	173.5034	227.05836	84.5	25,291	35,268	50.59	13	26,312	50,816	297.79999	202	3,832	216	39.842403	6.644889	2.004178	1,192	562	14.05	2.255	24.942245	15.38132	12.863436	9.309617	6.347427	4.113269	0.623556	0.357705	0.214391	0.122495	0.07213	0.043758	5,310.7002	333.60187	6.40768	1,080	1.073115	9	5.333334	3.1875	2.178333	1.500278	0.877551	0.595451	0.547761	0.440309	0.330579	0.209302	0.088889	0.051411	0.036306	0.025428	0.01513	0.010633	0.009959	0.008006	0.005903	0.455065	32,860	94.25647	173.5034	118.03085	20.75	20	51	0	0	0	0	24	0	0	0	0	0	0	0	0	5,357.9287	5,362.687	5,358.6758	6,492.9473	6,799.5723	1.458424	1.457109	1.458219	1.203231	1.149002	18	9	1	1.31856	28.700096	19.145905	17.617376	14.266961	10.748555	7.287395	28.700096	19.145905	17.617376	14.266961	10.748555	6.901312	0.717502	0.445254	0.293623	0.187723	0.122143	0.077543	4.873049	385.53604	32.904274	15.643333	13.899063	12.868313	0.585149	0.340372	0.172554	0.092116	83.75	0	0	1	3	0	0	0	40	43	23	23	4	4	1	1	42	-19	0.575	-1.652174	0.173913	790.51282	1.780932	788.73187	96.957161	88.607124	94.724991	0	7.938765	0	0	0	0	502.28476	18.41943	42.655674	0.704958	0	0	93.70079	53.346687	357.57172	151.64662	23.654478	0	24.148668	0	24.663788	547	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of azumolene. It is a conjugate acid of an azumolene." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1cccnc1)C	BACE_548	1	null	7.60206	613.67041	3.5389	4	3	13	43	0	3	4	124.59	117.502	156.0135	74.625	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	1	0	3	0	0	17	2	0	1	6	0	1	0	1	1	0	0	0	0	1	1	0	1	3	0	0	3	0	0	0	1	0	0	3.1784	0	6.8178	0	0	55.2701	1.8924	0	0.9093	9.6959	0	-3.8962	0	4.5763	5.6861	0	0	0	0	5.6927	2.6018	0	17.354799	50.004101	0	0	47.166199	0	0	0	-3.0954	0	0	3.1784	0	2.2726	0	0	3.2512	0.9462	0	0.9093	1.616	0	-3.8962	0	4.5763	5.6861	0	0	0	0	5.6927	2.6018	0	17.354799	16.667999	0	0	15.7221	0	0	0	-3.0954	0	0	222	667.02368	254	538.76923	66	29.701097	1.842857	1.995158	0.183491	7,194	7.966777	38.201931	28	3.258002	0.214871	36,013.418	192.97479	249.13036	95.166664	30,322	54,428.848	55.995674	14	31,378	100,242.77	334.60464	229	4,541	227	79.423569	6.427306	5.698444	1,347	639	14.860465	2.288805	23.575712	14.103109	10.722876	7.073941	5.003477	2.739906	0.548272	0.306589	0.164967	0.090692	0.051056	0.027958	6,408.6665	375.41168	6.756691	1,296	0.919768	10.5	4.888889	3.625	2.484444	1.715278	1.338776	0.539931	0.588309	0.54625	0.384349	0.228261	0.075214	0.054924	0.036536	0.024159	0.020284	0.008709	0.010321	0.008955	0.006101	0.467363	41,244	102.70589	192.97479	137.71712	25.027779	41	96	21	147	0	0	41	17	165	0	0	48	6	0	0	5,829.9077	5,953.5132	5,826.4351	7,684.9897	8,066.6289	1.642784	1.612202	1.643357	1.259707	1.20139	19	10	0.9	1.342958	31.286959	21.308191	21.042915	15.080827	12.654099	8.16393	31.036959	20.413853	19.693235	14.345125	11.787972	7.554781	0.72179	0.443779	0.302973	0.183912	0.120285	0.07709	5.027038	427.43076	36.164654	16.937037	15.644572	14.244699	0.587846	0.322866	0.169313	0.094216	117.05556	0	0	0	4	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	692.72388	1.780932	690.94293	35.788727	145.56862	133.27928	21.84379	63.474167	9.368727	0	0	0	283.40057	18.41943	27.380104	6.779002	87.850845	-0.87756	77.219978	58.290565	97.881615	253.91533	23.654478	0.230159	15.87979	0	26.100143	548	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1	BACE_549	1	null	7.60206	558.67969	2.8271	4	4	13	40	0	6	4	106.48	99.5	147.0349	65.642998	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	1	0	0	1	0	0	0	0	0	0	1	0	10	0	0	8	6	0	2	4	0	0	0	1	1	0	0	0	0	0	1	0	2	2	0	0	2	0	0	0	0	0	0	4.9691	0	28.241699	0	0	27.892599	8.1494	0	3.597	5.7826	0	0	0	4.8556	6.3816	0	0	0	0	0	4.3046	0	34.2467	38.977402	0	0	35.786701	0	0	0	0	0	0	4.9691	0	2.8242	0	0	3.4866	1.3582	0	1.7985	1.4456	0	0	0	4.8556	6.3816	0	0	0	0	0	4.3046	0	17.123301	19.488701	0	0	17.8934	0	0	0	0	0	0	204	533	236	472	59	28.144903	1.875	2.021061	0.188495	5,372	6.887179	35.437542	25	2.927167	0.195061	9,480.4502	178.1496	222.88333	88.5	22,650	36,583	45.580002	13	23,337	60,044	268.60001	179	3,584	214	70.255783	6.912086	2.408533	1,012	480	12	1.7	23.145388	14.539603	11.31181	8.296752	5.45884	3.94644	0.578635	0.33813	0.191726	0.110623	0.062032	0.038315	4,814.3335	302.42163	4.690845	900	1.014391	8.5	4.222222	3.416667	2.019445	1.688333	1.056372	1.036565	0.70046	0.627531	0.354558	0.197674	0.071563	0.05791	0.033657	0.02638	0.014878	0.013289	0.008867	0.008716	0.005628	0.432935	25,835	95.585785	178.1496	120.90781	22.75	14	57	0	46	0	0	42	0	72	0	0	0	4	0	0	4,799.9883	4,805.5688	4,797.96	5,944.4341	6,268.0879	1.646338	1.644476	1.646781	1.331686	1.264772	15	8	0.875	1.477228	28.64769	19.244423	17.277534	13.941289	10.753326	7.752745	28.64769	19.244423	17.277534	13.941289	10.753326	7.063913	0.716192	0.447545	0.29284	0.185884	0.122197	0.075956	4.764012	396.92847	32.789036	16.093708	15.265892	13.192429	0.576012	0.330535	0.178545	0.098355	99.5	0	0	2	2	0	0	0	40	43	22	22	4	4	1	1	40	-18	0.55	-1.636364	0.181818	730.2146	1.780932	728.43365	69.317955	101.91698	102.91331	0	5.29251	11.360349	0	0	35.550434	403.86307	35.057926	42.655674	36.25539	0	0	62.104435	44.129238	270.42487	152.16188	30.424416	0	32.336994	0	24.663788	549	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of LY-310762. It is a conjugate acid of a LY-310762." }
S1(=O)(=O)CC(Cc2cc(OC3COC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_550	1	null	7.60206	507.63779	1.6304	4	3	8	35	0	4	4	123.84	85.500999	132.1041	59.511002	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	1	1	1	0	1	0	0	0	1	0	0	3	0	6	0	0	6	4	0	0	6	0	1	1	1	0	0	0	0	0	0	0	0	1	2	2	0	1	0	0	0	1	0	0	15.1104	0	12.7448	0	0	23.914101	5.1701	0	0	11.9662	0	1.8015	9.4433	5.0368	0	0	0	0	0	0	0	0	17.669201	35.511799	16.100599	0	18.604	0	0	0	-2.374	0	0	5.0368	0	2.1241	0	0	3.9857	1.2925	0	0	1.9944	0	1.8015	9.4433	5.0368	0	0	0	0	0	0	0	0	17.669201	17.755899	8.0503	0	18.604	0	0	0	-2.374	0	0	190	465.02368	221	376.46155	55	24.15592	1.810345	1.994053	0.203464	4,054	6.813446	32.27877	28	3.119606	0.228275	24,076.516	146.32848	189.88707	76.166664	17,341	26,990.691	39.627754	14	18,036	43,050.152	231.65715	164	2,368	162	59.369759	6.500822	5.122032	982	460	13.142858	2.204082	20.836123	12.713047	11.640877	7.151568	5.556774	3.559783	0.595318	0.334554	0.204226	0.108357	0.063871	0.037081	3,354.5	239.61565	5.644481	864	1.003662	11	4.333334	3.5	2.551111	1.486111	0.956735	0.848958	0.666163	0.486875	0.239465	0.289474	0.078788	0.063636	0.04906	0.028579	0.01876	0.016979	0.013595	0.011065	0.006302	0.569936	20,475	82.674561	146.32848	111.99602	19.527779	9	65	11	11	0	0	70	23	34	0	0	7	0	0	0	3,380.2292	3,452.4373	3,379.4863	4,291.8779	4,444.3286	1.588785	1.55181	1.58902	1.269905	1.231853	17	9	0.888889	1.330164	25.630104	17.263189	18.113144	12.751601	10.976672	8.274233	25.380104	16.409636	16.826912	11.936827	9.395779	7.34869	0.725146	0.431833	0.295209	0.180861	0.113202	0.076549	4.432195	330.50815	28.449245	12.530725	11.792511	10.185419	0.607449	0.333818	0.166283	0.096106	85.055557	0	1	0	3	0	0	0	35	38	22	22	4	4	1	1	40	-18	0.628571	-1.636364	0.181818	621.48065	1.780932	619.69971	63.84211	71.510376	96.723503	9.751966	7.938765	15.429726	0	0	17.775217	338.50897	38.175629	12.853045	51.570648	0	0	56.657166	27.648426	154.64345	209.60063	37.479549	0	8.188327	0	24.663788	550	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of erlotinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an erlotinib." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2)ccc1F)N	BACE_551	1	null	7.60206	463.3338	2.8493	6	1	6	32	0	1	3	111.72	107.919	95.675003	42.472	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	0	1	0	2	0	0	5	0	0	2	5	0	3	1	0	1	0	0	0	1	2	0	0	0	1	2	0	6	0	0	0	0	0	0	3.0149	0	-0.5496	0	0	10.5191	0	0	0.2627	1.866	0	-8.5219	8.3644	0	3.873	0	0	0	5.1625	9.458	0	0	0	14.4617	12.1395	0	93.904404	0	0	0	0	0	0	3.0149	0	-0.2748	0	0	2.1038	0	0	0.1313	0.3732	0	-2.8406	8.3644	0	3.873	0	0	0	5.1625	4.729	0	0	0	14.4617	6.0697	0	15.6507	0	0	0	0	0	0	172	716	201	583	54	20.860083	1.721973	1.919141	0.218949	3,245	6.542339	30.06311	25	3.067235	0.243706	22,729.141	129.0891	169.31793	78.5	13,475	30,403	34.664063	13	13,528	68,094	202.8125	147	1,786	152	84.456741	6.483544	5.828739	850	409	12.78125	2.121094	16.212488	8.795608	6.807857	4.440532	2.731776	1.501402	0.50664	0.258694	0.13092	0.070485	0.035478	0.017664	2,639.3333	138.98169	5.586374	216	0.776083	11	5.777778	3	2.768889	1.409722	0.791837	0.671875	0.493323	0.234375	0.251811	0.323529	0.111111	0.055556	0.056508	0.02877	0.019313	0.02036	0.015416	0.007102	0.010072	0.637665	16,234	74.779861	129.0891	97.827629	22.25	62	92	0	248	0	0	28	0	154	0	0	0	150	0	0	2,509.5774	2,516.175	2,503.781	3,799.5127	4,166.5361	1.97849	1.97408	1.981689	1.356329	1.247623	16	8	1	1.533455	23.733841	14.805281	15.505303	11.407342	8.560807	6.354255	23.733841	14.805281	15.505303	11.407342	8.560807	6.354255	0.741683	0.435449	0.298179	0.181069	0.111179	0.074756	4.066484	288.49005	26.255285	10.098593	8.748859	8.285669	0.613095	0.334372	0.159852	0.095329	107.91666	0	0	0	3	0	0	0	32	34	18	18	3	3	1	1	33	-15	0.5625	-1.666667	0.166667	462.93835	0	462.93835	43.354622	20.203602	96.145233	40.074196	66.408485	10.364537	40.736389	0	25.182302	120.46899	19.503931	30.791382	88.92382	54.055416	0	0	36.045715	40.202946	119.48434	47.324482	8.707971	9.75903	7.691464	0.44787	551	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide	{ "generated_text": "The molecule is a trifluoroacetamide resulting from the formal condensation of the amino group of 5-[(2,6-difluorophenyl)(hydroxy)methyl]-1,2-oxazole-3-carboxylic acid with the trifluoro group of 2,6-difluoro-4-(trifluoromethyl)aniline. It is a member of isoxazoles, a trifluoroacetamide, a member of pyridines and a primary amino compound." }
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2[nH]cc(c2c1)CC)Cc1ccccc1	BACE_552	1	null	7.585027	593.65912	3.6605	3	4	12	43	0	2	5	102.04	110.086	157.04021	72.811996	1	0	1	0	0	1	1	0	1	1	1	1	0	1	1	1	0	0	0	0	1	0	1	1	0	0	1	0	0	0	0	0	0	1	0	7	0	0	12	2	0	2	6	2	1	0	1	1	1	0	0	0	0	1	0	1	2	0	0	3	0	0	0	0	0	0	4.5837	0	16.7523	0	0	42.028	2.1426	0	2.5211	11.9578	4.5789	-3.8561	0	4.6812	5.9615	5.5219	0	0	0	0	3.5288	0	17.656601	34.832802	0	0	47.579399	0	0	0	0	0	0	4.5837	0	2.3932	0	0	3.5023	1.0713	0	1.2605	1.993	2.2894	-3.8561	0	4.6812	5.9615	5.5219	0	0	0	0	3.5288	0	17.656601	17.416401	0	0	15.8598	0	0	0	0	0	0	228	641	268	594	68	30.917492	1.904059	2.052403	0.179845	6,955	7.702104	37.965118	31	3.089139	0.206757	11,017.327	196.56406	247.6772	95.5	29,936	51,673	53.616009	15	31,579	93,008	323.48837	220	4,450	227	68.572037	6.737709	5.676767	1,278	592	13.767442	2.120065	23.954819	14.587259	10.997993	7.98343	5.210195	3.543099	0.557089	0.310367	0.164149	0.091764	0.050098	0.027466	6,058.1978	468.0491	6.306206	5,220	0.931102	9.5	5.333334	2.881944	2.475555	1.878333	1.234331	0.637188	0.674225	0.589691	0.344565	0.202128	0.079602	0.042382	0.036949	0.026455	0.017385	0.009956	0.010875	0.008801	0.005143	0.434532	38,335	105.06088	196.56406	129.68816	24.25	37	67	0	141	0	0	22	0	114	0	0	0	6	0	0	5,808.9048	5,816.9678	5,805.4346	7,353.1655	7,801.4053	1.442162	1.44033	1.44267	1.149217	1.086699	17	9	0.888889	1.208508	30.561903	20.63438	19.257339	15.652383	11.856734	9.183405	30.561903	20.63438	19.257339	15.652383	11.856734	8.494574	0.710742	0.439029	0.287423	0.179912	0.114007	0.071383	5.050864	444.59143	34.166111	15.609283	14.419142	12.402523	0.587348	0.340778	0.178443	0.102744	110.08334	0	0	2	3	0	0	0	43	47	26	28	5	3	0.6	1.666667	53	-25	0.604651	-1.923077	0.115385	705.83643	17.305408	688.53101	56.940247	102.43847	121.00743	26.446373	66.30806	4.684363	0	0	0	328.01147	24.192556	35.876671	7.226261	54.055416	0	78.945702	43.810513	187.20128	190.87756	23.654478	10.035862	23.859961	0	26.100143	552	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." }
S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C	BACE_553	1	null	7.585027	649.76721	0.0059	3	3	11	45	0	6	5	119.38	116.668	165.9192	71.850998	1	0	1	0	1	1	1	0	1	1	0	1	0	1	1	0	0	1	0	0	1	0	1	1	0	0	1	0	0	0	1	0	0	2	0	8	0	2	9	4	0	3	3	0	1	0	1	1	0	0	1	0	0	2	0	1	3	0	0	3	0	0	0	1	0	0	9.2457	0	21.195601	0	8.4902	31.384001	5.4683	0	6.6718	5.3684	0	-3.8422	0	4.7552	6.2128	0	0	3	0	0	8.6933	0	18.023199	55.451199	0	0	48.127602	0	0	0	-2.5467	0	0	4.6229	0	2.6495	0	4.2451	3.4871	1.3671	0	2.2239	1.7895	0	-3.8422	0	4.7552	6.2128	0	0	3	0	0	4.3466	0	18.023199	18.4837	0	0	16.0425	0	0	0	-2.5467	0	0	242	652.02368	286	524.9231	81	31.61064	1.849315	2.01871	0.177862	7,692	7.769697	39.19804	34	3.061314	0.199643	106,114.95	213.68005	261.6973	99.666664	32,918	55,123	55.01926	17	34,544	95,727.305	341.86667	236	4,764	245	81.517654	6.878363	5.687907	1,345	626	13.911111	2.147161	25.801844	15.952738	12.779515	9.801106	7.082013	4.828472	0.573374	0.325566	0.177493	0.105388	0.059513	0.034003	6,484.4331	479.63492	6.310792	8,316	0.976698	11.5	6.222222	3.5625	3.545	2.375	1.494785	0.749185	0.721332	0.675	0.453935	0.234694	0.08642	0.043981	0.046039	0.030844	0.020477	0.011017	0.01145	0.009507	0.006218	0.494429	42,910	113.10992	213.68005	143.48376	25.777779	58	115	25	186	0	0	41	17	165	0	0	48	6	0	0	6,456.6846	6,579.5488	6,453.1118	8,478.2021	8,909.957	1.472295	1.4464	1.472765	1.133903	1.081147	17	9	0.888889	1.244278	32.604797	22.189474	22.021767	17.79735	13.835739	10.600855	32.354797	21.368361	20.674805	16.679646	13.063862	9.797348	0.718995	0.436089	0.28715	0.179351	0.10978	0.068995	5.04912	483.55743	36.600254	15.904601	12.005096	12.935832	0.596984	0.344503	0.173534	0.102442	116.22222	0	0	0	4	1	0	0	45	49	26	31	5	0	0	0	62	-31	0.577778	-2.384615	0	776.13965	-1.718616	777.85828	75.179535	116.53617	114.6451	3.071095	61.994183	0	0	0	0	404.71356	14.919882	25.422295	0	87.488686	0	96.411583	21.851948	164.47711	268.12814	42.898033	0.230159	15.87979	0	38.432037	553	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino, guanidino and tertiary amino groups of kinetensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a kinetensin." }
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C	BACE_554	1	null	7.585027	557.64862	0.6337	3	4	12	38	0	3	3	123.73	104.835	138.72459	61.617001	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	0	2	0	8	0	0	7	2	0	1	5	0	1	0	1	2	0	0	0	0	0	1	0	1	3	0	0	3	0	0	0	1	0	0	8.5224	0	16.5942	0	0	26.0821	1.9302	0	1.09	11.685	0	-3.4259	0	4.3512	11.9944	0	0	0	0	0	3.2184	0	17.309799	52.241501	0	0	48.814499	0	0	0	-2.698	0	0	4.2612	0	2.0743	0	0	3.726	0.9651	0	1.09	2.337	0	-3.4259	0	4.3512	5.9972	0	0	0	0	0	3.2184	0	17.309799	17.413799	0	0	16.2715	0	0	0	-2.698	0	0	194	573.02368	222	429.92307	62	25.136749	1.767442	1.937684	0.199455	4,861	6.914651	34.203609	24	2.911004	0.209435	78,619.68	164.69359	209.89742	85.166664	19,973	35,280.77	43.797783	13	19,999	61,725.23	255.8421	177	2,996	186	74.934647	6.439563	5.530164	954	463	12.184211	1.878116	21.89053	13.285375	10.230032	7.232792	4.975285	3.323961	0.576067	0.332134	0.179474	0.106365	0.05923	0.033918	4,247.1177	189.22095	5.207691	246	0.996403	10	4.888889	2.9375	2.695555	1.725833	1.241633	0.768282	0.54421	0.59375	0.441386	0.25	0.08577	0.047379	0.044926	0.028292	0.020355	0.012805	0.010268	0.010995	0.007744	0.51079	24,108	89.871849	164.69359	122.0309	23.027779	36	92	22	114	0	0	41	17	141	0	0	42	6	0	0	4,012.9539	4,114.2251	4,009.7166	5,361.3706	5,627.0063	2.036804	1.988435	2.037816	1.549344	1.481438	15	8	0.875	1.683028	28.174074	18.729948	18.620924	13.843786	10.543882	7.924134	27.924074	17.908834	17.273962	12.709862	9.765625	7.233241	0.734844	0.447721	0.303052	0.18691	0.116257	0.073809	4.502106	362.69431	32.833248	14.986249	11.998753	12.948611	0.586873	0.318943	0.160184	0.092412	104.38889	0	0	0	2	1	0	0	38	40	17	19	3	1	0.333333	3	37	-18	0.447368	-2.117647	0.058824	678.91144	37.228867	641.68256	67.581093	76.928642	119.12807	35.447933	61.705475	0	0	0	0	318.12021	18.41943	24.717337	6.779002	87.23098	0	53.205711	41.691887	232.84041	144.01752	27.744167	0	15.87979	0	26.385181	554	None	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the secondary amino function of alogliptin. It is a conjugate acid of an alogliptin." }
S(=O)(=O)(N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cc(ccc2)C(F)(F)F)c1C)c1ccccc1)C	BACE_555	1	null	7.585027	626.70892	5.1757	3	3	13	44	0	3	4	111.7	118.169	163.21159	77.712997	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	0	2	0	3	0	0	17	2	0	1	7	0	1	0	1	1	0	0	0	0	0	1	0	1	3	0	0	3	0	0	0	1	0	0	7.4643	0	6.9552	0	0	58.005901	2.0013	0	1.0575	12.6704	0	-3.8812	0	4.6329	5.8726	0	0	0	0	0	2.8963	0	17.594999	51.724602	0	0	47.494202	0	0	0	-3.0127	0	0	3.7322	0	2.3184	0	0	3.4121	1.0006	0	1.0575	1.8101	0	-3.8812	0	4.6329	5.8726	0	0	0	0	0	2.8963	0	17.594999	17.241501	0	0	15.8314	0	0	0	-3.0127	0	0	228	659.02368	263	538.76923	70	30.106562	1.82069	1.982265	0.182251	7,498	7.926004	38.76762	29	3.251808	0.208757	103,805.55	201.62117	255.7204	96.666664	31,525	55,346.461	57.528927	15	32,543	99,332.617	340.81818	234	4,700	236	79.033279	6.660485	5.697212	1,374	653	14.840909	2.257232	24.628498	14.676028	11.246571	7.604818	5.407034	3.079891	0.559739	0.312256	0.167859	0.092742	0.051991	0.029056	6,691.1665	383.33936	6.695536	1,296	0.936768	10.5	5.333334	4.0625	2.995555	1.881944	1.442449	0.661458	0.662384	0.565	0.429752	0.223404	0.079602	0.058036	0.041035	0.024441	0.020606	0.010022	0.01104	0.008828	0.006612	0.477014	42,749	106.56541	201.62117	139.78224	25.277779	18	67	17	93	0	0	41	17	165	0	0	48	6	0	0	6,093.6416	6,220.3018	6,090.0825	7,987.709	8,376.8232	1.683531	1.652569	1.684106	1.296849	1.237791	19	10	0.9	1.379002	32.157204	21.735712	21.473879	15.619859	13.177765	8.796331	31.907202	20.841373	20.124201	14.89497	12.302207	8.069593	0.725164	0.443433	0.300361	0.181646	0.11829	0.076128	5.025381	447.03073	37.147343	17.121973	14.967864	14.455359	0.589908	0.32954	0.174279	0.097072	117.72222	0	0	0	4	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	555	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_556	1	null	7.585027	650.73529	3.7111	6	3	13	47	3	3	5	122.53	114.669	171.0526	78.429001	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	1	1	0	1	0	0	0	0	0	0	2	0	9	0	0	11	3	0	2	6	2	0	0	1	1	0	0	0	0	1	1	1	1	2	2	0	2	0	0	0	0	0	0	8.3036	0	23.7027	0	0	36.299599	3.5093	0	2.1226	9.0142	3.3662	0	0	4.8846	5.7605	0	0	0	0	6.4166	4.085	3.0791	17.726601	36.755501	17.418301	0	35.420799	0	0	0	0	0	0	4.1518	0	2.6336	0	0	3.3	1.1698	0	1.0613	1.5024	1.6831	0	0	4.8846	5.7605	0	0	0	0	6.4166	4.085	3.0791	17.726601	18.3778	8.7092	0	17.7104	0	0	0	0	0	0	242	691	283	639	75	33.807865	1.918367	2.053029	0.171985	8,799	8.139686	40.723705	30	3.359727	0.199473	11,812.532	222.17386	277.45712	104.5	37,436	62,294	66.154823	15	39,154	107,456	374.42554	256	5,566	296	74.087959	6.900839	2.419753	1,601	750	15.957447	2.17474	26.701992	16.002533	11.78154	8.482404	5.971128	3.56752	0.568127	0.313775	0.168308	0.0922	0.050603	0.027027	7,704.9424	546.62433	6.189241	6,264	0.941325	9	4.666667	4.076389	2.735	1.684444	1.437778	0.910679	0.782596	0.51814	0.5222	0.176471	0.066667	0.054352	0.035987	0.022164	0.01775	0.011106	0.009782	0.006729	0.006963	0.401007	50,896	115.28717	222.17386	144.61029	26.75	54	170	0	94	0	0	98	0	110	0	0	0	4	0	0	7,296.6431	7,307.9009	7,295.103	9,965.5273	10,683.432	1.493807	1.491585	1.49396	1.108009	1.036192	21	11	0.909091	1.240602	33.337925	22.765591	20.092651	16.629107	13.87752	9.61493	33.337925	22.765591	20.092651	16.629107	13.87752	9.377931	0.709318	0.446384	0.287038	0.180751	0.117606	0.073842	5.333633	499.0181	38.121185	18.926132	15.756745	15.350779	0.571758	0.335646	0.188039	0.105156	114.66666	0	0	1	4	0	0	0	47	51	27	28	5	4	0.8	1.25	52	-24	0.574468	-1.777778	0.148148	808.01434	1.780932	806.2334	84.036263	93.858475	134.06654	32.300713	9.047772	16.425537	0	0	35.550434	402.72861	38.175629	35.318058	52.476162	0	0	21.609356	77.49501	226.5903	264.13303	41.654949	0	15.87979	0	34.682064	556	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C	BACE_557	1	null	7.585027	422.52151	4.9579	4	0	4	32	0	1	4	72.860001	67.419998	121.8228	58.398998	1	0	0	0	0	1	0	1	1	1	0	1	1	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	5	0	0	0	0	9	0	2	2	8	0	1	1	0	0	0	0	0	2	1	0	0	0	0	1	0	0	0	0	0	0	0	0	20.2836	0	0	0	0	32.382099	0	8.7028	3.6937	18.285101	0	0.067	9.7151	0	0	0	0	0	13.9586	5.9571	0	0	0	0	8.2873	0	0	0	0	0	0	0	0	4.0567	0	0	0	0	3.598	0	4.3514	1.8469	2.2856	0	0.067	9.7151	0	0	0	0	0	6.9793	5.9571	0	0	0	0	8.2873	0	0	0	0	0	0	0	0	172	414	208	458	57	22.769625	1.873171	2.037148	0.209567	2,806	5.657258	29.210318	25	2.867537	0.204416	1,948.2197	135.54076	164.63379	67	11,942	18,838	30.796875	12	12,216	30,012	175.375	118	1,836	156	21.960176	2.232373	2.194215	772	363	11.34375	1.552734	19.023392	10.442641	7.927857	5.655469	4.104682	2.37376	0.594481	0.298361	0.155448	0.079654	0.044616	0.02158	2,186.6333	170.19908	3.863742	1,080	0.895083	8	4.888889	3.013889	2.286667	1.653333	1.142177	0.686685	0.492087	0.301883	0.214062	0.228571	0.095861	0.052875	0.040117	0.029006	0.021151	0.014014	0.012302	0.009148	0.008562	0.503046	11,683	78.127487	135.54076	94.906097	16	30	31	0	0	0	0	0	0	0	0	0	0	0	0	0	2,161.3452	2,162.2371	2,161.5234	2,440.1863	2,508.9675	1.966935	1.966137	1.966785	1.763924	1.720529	15	8	0.875	1.518361	22.880104	15.373378	13.995973	12.149082	10.138723	7.160808	22.880104	15.373378	13.995973	12.149082	10.138723	6.905066	0.715003	0.439239	0.274431	0.171114	0.110204	0.065763	4.03153	310.65338	25.103674	10.726644	8.033241	8.414943	0.584784	0.360971	0.201389	0.111726	67.416664	0	0	1	3	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	524.21564	28.375778	495.83987	64.750511	65.073265	58.089195	27.786337	35.378666	5.065188	0	28.375778	0	239.69672	9.751966	22.294813	19.413637	0	14.038015	25.739992	80.772652	174.74292	154.14796	27.123116	0	-3.80942	0	0	557	2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]imidazol-4-amine	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(cyano)methyl, p-tert-butylphenyl, and amino groups, respectively. It is a nitrile, a member of pyrazoles, a member of benzenes and a nitrile." }
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1	BACE_558	1	null	7.585027	398.76691	3.1315	4	1	3	27	0	1	3	89.599998	80.779999	90.409897	41.660999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	1	0	1	0	0	6	0	0	2	5	0	2	1	0	1	0	0	0	1	1	0	0	0	1	1	0	3	0	0	0	0	1	0	3.09	0	0.1642	0	0	14.5326	0	0	0.6203	3.4443	0	-4.1487	8.3803	0	4.0422	0	0	0	5.2113	4.9691	0	0	0	14.3839	6.3638	0	52.1576	0	0	0	0	6.7248	0	3.09	0	0.1642	0	0	2.4221	0	0	0.3102	0.6889	0	-2.0743	8.3803	0	4.0422	0	0	0	5.2113	4.9691	0	0	0	14.3839	6.3638	0	17.3859	0	0	0	0	6.7248	0	146	497.60495	174	444.11111	48	18.087494	1.76087	1.954056	0.235131	1,850	5.270655	25.576826	22	2.731584	0.228649	2,348.8789	104.31857	132.33348	62.833332	7,831	15,088.223	22.035666	11	7,899	28,711.223	137.03703	98	1,054	113	60.019466	6.425029	4.766789	586	279	10.333333	1.506173	13.97134	7.711493	6.025785	4.156055	2.578154	1.37349	0.517457	0.265914	0.13695	0.072913	0.036831	0.018313	1,487.6666	92.337189	4.273393	216	0.797741	8.5	5.333334	2.875	2.408889	1.097222	0.648163	0.526042	0.369866	0.214375	0.177431	0.293103	0.121212	0.059896	0.057354	0.027431	0.019641	0.019483	0.014226	0.008932	0.009857	0.621279	7,366	62.932594	104.31857	84.283974	16.666666	35	42	0	69	33	0	9	0	35	19	0	0	12	35	0	1,432.236	1,446.567	1,429.4172	1,948.0211	2,095.3743	2.116081	2.101027	2.11918	1.597594	1.494849	13	7	0.857143	1.649022	20.319626	12.909504	13.053363	10.562533	7.899293	5.770357	19.819626	12.62083	12.645114	10.273859	7.732626	5.556281	0.73406	0.435201	0.287389	0.180243	0.110466	0.074084	3.631913	235.26813	21.975643	8.565365	6.646118	6.971459	0.609965	0.357564	0.174592	0.101627	80.777779	0	0	0	3	0	0	0	27	29	18	18	3	3	1	1	33	-15	0.666667	-1.666667	0.166667	397.63287	0	397.63287	36.517349	37.363598	75.941307	19.400335	12.353073	12.281507	40.736389	0	17.775217	145.2641	9.751966	30.791382	79.482048	0	0	26.907076	53.205711	51.12484	88.404793	47.324482	-5.536391	9.75903	7.691464	-1.273525	558	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 2, 4, and 5 by 2,6-difluorophenyl, difluoromethyl, and amino groups, respectively. A fungicide used for the control of grey mould on fruit and other crops including vines. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of pyrazoles, a difluorobenzene, a member of pyrazoles, a tertiary amino compound, a carbohydrazide and an olefinic compound." }
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1	BACE_559	1	null	7.585027	433.21191	3.7959	4	1	3	28	0	1	3	89.599998	84.557999	95.214699	43.631001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	1	0	1	0	0	5	0	0	2	6	0	2	1	0	1	0	0	0	1	1	0	0	0	1	1	0	3	0	0	0	0	2	0	3.053	0	0.1335	0	0	11.303	0	0	0.3698	3.1542	0	-4.2312	8.3545	0	3.8985	0	0	0	5.1743	4.7492	0	0	0	14.2403	6.338	0	52.059299	0	0	0	0	13.3849	0	3.053	0	0.1335	0	0	2.2606	0	0	0.1849	0.5257	0	-2.1156	8.3545	0	3.8985	0	0	0	5.1743	4.7492	0	0	0	14.2403	6.338	0	17.3531	0	0	0	0	6.6925	0	152	505.20987	182	454.22223	51	18.492958	1.731959	1.935688	0.23254	2,025	5.357143	26.298115	23	2.708394	0.223471	4,599.4297	110.41387	138.79132	65.166664	8,528	16,115.556	22.382652	12	8,572	29,905.754	144.64285	105	1,110	110	64.125648	6.460502	4.791285	607	290	10.357142	1.47449	14.271955	7.817142	6.148094	4.218916	2.64484	1.386153	0.509713	0.260571	0.133654	0.070315	0.035265	0.017771	1,640	98.279373	4.404538	216	0.781714	9	5.555556	3.4375	2.52	1.208333	0.68898	0.541667	0.464349	0.274375	0.210591	0.3	0.120773	0.067402	0.054783	0.029472	0.019685	0.018678	0.016584	0.009799	0.009572	0.637175	8,148	65.980072	110.41387	89.9235	17.083334	35	42	0	69	60	0	9	0	35	34	0	0	12	64	4	1,565.3148	1,592.1224	1,562.0261	2,148.9939	2,305.918	2.142307	2.115973	2.145624	1.602955	1.501917	13	7	0.857143	1.668929	21.689871	13.608863	13.963564	11.23148	9.17117	6.022579	20.689871	13.031513	13.184525	10.637364	8.394235	5.692636	0.738924	0.434384	0.28662	0.177289	0.111923	0.072983	3.66498	249.04533	23.399492	9.076382	6.872666	7.585097	0.612713	0.362244	0.182343	0.099464	84.555557	0	0	0	3	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	407.11478	0	407.11478	36.517349	28.7836	75.941307	19.400335	12.353073	14.198477	40.736389	0	17.775217	161.40901	9.751966	30.791382	79.482048	0	0	53.814152	44.625713	51.12484	79.559608	47.324482	-5.536391	9.75903	7.691464	-1.273525	559	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes and a nitrile." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C	BACE_560	1	null	7.58336	573.70239	2.9771	7	3	10	42	0	3	6	119.41	89.834999	155.93649	71.636002	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	3	0	8	0	0	9	3	0	1	7	0	2	0	1	1	0	0	0	0	2	0	0	1	1	3	0	0	0	0	0	0	0	0	15.7499	0	22.5152	0	0	32.913799	4.7465	0	1.1498	16.735399	0	3.5563	0	5.5089	5.9505	0	0	0	0	13.3325	0	0	18.330999	17.379801	25.1786	0	0	0	0	0	0	0	0	5.25	0	2.8144	0	0	3.6571	1.5822	0	1.1498	2.3908	0	1.7782	0	5.5089	5.9505	0	0	0	0	6.6663	0	0	18.330999	17.379801	8.392901	0	0	0	0	0	0	0	0	232	547	273	557	65	31.492857	1.984252	2.11664	0.178194	6,335	7.357724	37.086819	35	2.971728	0.200487	1,485.1293	192.32527	239.01289	91	28,042	42,737	48.26984	15	30,384	69,556	301.66666	208	3,934	190	46.51165	6.147741	2.147781	1,206	546	13	1.666667	24.637041	14.95078	13.176773	7.968324	6.213321	4.095717	0.586596	0.318102	0.190968	0.093745	0.054985	0.030795	5,340.3306	521.73499	5.660165	24,360	0.954305	11	4.444445	3.319444	2.630556	1.413333	1.364853	0.868056	0.716813	0.594066	0.449548	0.234043	0.066335	0.051068	0.041102	0.021744	0.020998	0.012226	0.010389	0.00861	0.006422	0.466514	32,965	103.80466	192.32527	126.52358	22	40	144	0	0	0	0	81	0	0	0	0	0	0	0	0	5,499.3511	5,503.6963	5,500.1411	6,722.0669	7,033.9282	1.26826	1.267225	1.268076	1.038712	0.992861	16	8	1	1.105849	29.321415	20.162348	19.681311	14.898543	12.643404	9.539968	29.321415	20.162348	19.681311	14.898543	12.180017	9.153885	0.698129	0.428986	0.285236	0.175277	0.111743	0.071515	5.070939	442.70322	31.961069	14.6135	14.769231	11.120549	0.594756	0.329401	0.178464	0.102132	89.833336	0	1	1	4	0	0	0	42	47	28	32	6	2	0.333333	3	62	-30	0.666667	-2.142857	0.071429	720.09979	1.780932	718.31885	83.195656	55.979671	119.68778	62.021584	10.296313	10.130377	0	0	7.407086	371.38132	47.675323	27.380104	16.22077	0	0	39.497169	62.605869	278.88379	151.77498	38.885937	16.632275	15.87979	0	24.663788	560	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the primary amino function of oxetanocin A. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxetanocin A." }
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C	BACE_561	1	null	7.568636	707.8064	4.6049	6	3	17	50	1	3	4	142.52	128.42	187.23109	86.869003	1	1	1	0	1	1	1	0	1	1	0	0	0	1	1	0	0	0	1	0	1	0	1	1	1	0	1	0	0	0	1	0	0	3	1	4	0	1	15	2	0	2	9	0	0	0	1	1	0	0	0	1	0	1	0	1	3	2	0	2	0	0	0	1	0	0	11.1072	6	8.6084	0	3.3991	50.186401	1.6313	0	2.7981	14.2177	0	0	0	4.8578	5.7727	0	0	0	6.3279	0	2.8382	0	17.830999	52.932899	15.9388	0	35.605301	0	0	0	-3.1421	0	0	3.7024	6	2.1521	0	3.3991	3.3458	0.8157	0	1.399	1.5797	0	0	0	4.8578	5.7727	0	0	0	6.3279	0	2.8382	0	17.830999	17.6443	7.9694	0	17.802601	0	0	0	-3.1421	0	0	252	739.02368	288	624.76923	77	34.095547	1.823708	1.977653	0.171258	10,119	8.260408	42.549015	29	3.277082	0.188206	487,166.91	242.36397	299.0795	109.66666	41,990	72,043.461	70.32	16	42,897	125,663.54	404.76001	273	6,588	328	85.435562	7.007891	5.729547	1,615	775	15.5	2.06	28.351107	16.420172	12.272062	8.02683	5.668969	3.220349	0.567022	0.309815	0.16811	0.090189	0.049295	0.027062	9,047.667	457.91806	5.891587	1,296	0.929444	12	4.888889	4.3125	2.88	2.243056	1.970612	0.980903	0.995717	0.743125	0.603612	0.226415	0.066971	0.056006	0.035122	0.026082	0.021655	0.010547	0.011315	0.008166	0.006561	0.46228	58,214	122.36485	242.36397	160.0101	28.777779	39	164	23	74	0	0	141	39	134	0	0	24	4	0	0	8,086.7573	8,232.457	8,084.8408	11,017.817	11,655.02	1.851885	1.820766	1.852125	1.381458	1.309621	20	10	1	1.489233	36.510574	24.7651	23.307325	17.222357	14.745183	9.584083	36.260574	23.870762	21.957647	16.486654	13.886702	8.983637	0.725211	0.450392	0.30079	0.185243	0.120754	0.075493	5.392264	533.88373	43.114819	21.466562	18.522804	18.510538	0.576143	0.320895	0.172426	0.09435	127.97222	0	0	0	4	0	0	0	50	53	24	24	4	4	1	1	44	-20	0.48	-1.666667	0.166667	847.42267	1.780932	845.64172	79.866325	154.44591	119.10977	9.751966	20.993759	25.794264	0	0	35.550434	401.91022	28.171394	17.938335	54.112717	33.795429	10.986153	51.777279	108.86228	158.75002	307.24048	35.014828	0.230159	15.87979	0	24.663788	561	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of amide formed from equimolar amounts of lomitapide and hydrogen chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide." }
S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1	BACE_562	1	null	7.568636	706.86139	6.072	5	3	18	50	0	2	4	130.00999	120.503	193.1339	89.335999	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	1	1	0	1	1	0	0	0	0	0	4	0	7	0	0	14	2	0	2	10	0	0	0	1	1	0	0	0	0	0	1	0	1	2	2	0	2	1	0	0	0	0	0	17.1541	0	18.632601	0	0	48.571899	1.854	0	2.5415	17.7323	0	0	0	4.9379	5.9191	0	0	0	0	0	4.2802	0	17.954901	37.533501	15.9113	0	35.829201	2.7925	0	0	0	0	0	4.2885	0	2.6618	0	0	3.4694	0.927	0	1.2707	1.7732	0	0	0	4.9379	5.9191	0	0	0	0	0	4.2802	0	17.954901	18.7668	7.9557	0	17.9146	2.7925	0	0	0	0	0	248	685.44446	283	621.33331	76	34.501011	1.851852	1.993756	0.170249	10,451	8.531428	42.78191	27	3.338689	0.194592	164,345.02	237.88863	300.65753	109.5	43,373	70,891	74.838402	15	44,345	117,434	418.04001	281	6,852	328	70.916054	6.988555	2.418106	1,682	807	16.139999	2.1456	28.956299	16.766624	12.025011	8.066321	5.631878	3.198417	0.579126	0.316351	0.169366	0.091663	0.051199	0.028056	9,251	468.20911	5.973618	1,296	0.949054	11.5	4.444445	3.625	2.711111	1.736111	1.505306	1.010417	0.974301	0.623125	0.611672	0.216981	0.062598	0.047697	0.035673	0.021976	0.018136	0.011482	0.010826	0.006924	0.006722	0.432292	62,048	120.12641	237.88863	155.9352	28.194445	20	110	19	52	0	0	106	37	112	0	0	22	4	0	0	8,334.042	8,733.625	8,331.667	10,869.473	11,231.525	1.807542	1.721552	1.807882	1.400924	1.361775	21	11	0.909091	1.442542	36.398582	24.520706	21.723078	17.53504	14.509922	10.048338	36.045029	24.112457	21.027876	16.830915	13.728216	9.161219	0.720901	0.454952	0.296167	0.19126	0.124802	0.080362	5.501	522.57172	43.114819	22.686319	19.010981	19.56233	0.566476	0.32756	0.175796	0.09619	120.5	0	0	0	4	0	0	0	50	53	24	24	4	4	1	1	44	-20	0.48	-1.666667	0.166667	889.49713	1.780932	887.71619	95.47303	136.75847	94.147575	19.503931	10.007607	23.815886	0	0	35.550434	474.2402	37.923359	35.876671	43.034393	0	0	54.533085	110.08928	243.45804	281.33243	35.014828	0	23.571255	0	24.663788	562	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." }
O1CCCCNc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C	BACE_563	1	null	7.568636	517.68219	4.4826	4	4	6	38	0	2	4	100.09	80.334999	141.2196	69.009003	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	3	0	7	0	0	10	3	0	1	7	0	0	0	1	2	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	14.1934	0	20.030701	0	0	40.959202	5.0493	0	1.3657	18.4949	0	0	0	5.2648	12.2759	0	0	0	0	6.8974	0	0	18.006201	18.082399	9.3675	0	0	0	0	0	0	0	0	4.7311	0	2.8615	0	0	4.0959	1.6831	0	1.3657	2.6421	0	0	0	5.2648	6.1379	0	0	0	0	6.8974	0	0	18.006201	18.082399	9.3675	0	0	0	0	0	0	0	0	192	439	218	446	58	27.333973	1.932203	2.053027	0.191271	4,925	7.00569	34.340809	23	3.096649	0.213127	1,059.6962	163.90686	210.52834	81	21,056	31,023	39.052631	11	22,017	47,186	259.21054	177	3,124	198	36.235569	6.346159	2.072945	1,076	505	13.289474	1.921053	22.743574	13.708808	10.491857	6.902484	4.739136	2.904608	0.598515	0.334361	0.190761	0.103022	0.057098	0.033386	3,749.5	247.46895	5.242576	3,168	1.003084	8	3.111111	2.3125	2.057778	1.277778	0.937143	0.618056	0.624843	0.30375	0.185899	0.195122	0.056566	0.039871	0.035479	0.020609	0.014875	0.009089	0.009918	0.005956	0.004647	0.387485	24,911	89.668747	163.90686	114.04285	20	34	66	0	0	0	0	20	0	0	0	0	0	0	0	0	4,193.7798	4,197.5059	4,194.4678	5,260.3218	5,530.8379	1.600019	1.598569	1.599755	1.276823	1.214556	17	9	0.888889	1.366316	26.907202	18.368214	16.482288	12.901171	10.424604	7.296527	26.907202	18.368214	16.482288	12.901171	10.424604	7.296527	0.708084	0.448005	0.299678	0.192555	0.125598	0.083868	4.688508	362.76764	30.947056	15.851901	13.483948	12.909728	0.57406	0.321315	0.16861	0.095155	80.333336	0	0	0	3	0	0	1	38	41	28	30	4	2	0.5	2	58	-28	0.736842	-2	0.071429	704.94116	1.780932	703.16022	78.08535	102.43847	94.774406	9.751966	10.296313	5.065188	4.988153	0	7.026261	392.51505	28.171394	24.717337	16.22077	0	0	63.511436	69.58419	225.24973	196.22612	40.716602	0	15.87979	0	24.663788	563	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of 6-(7-[(1-aminocyclopropyl)methoxy]-6-methyl-1,3-diazepan-2-ylmethyl)-2-hydroxy-1,3-dihydro-2H-isoindol-2-one; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-(7-[(1-aminocyclopropyl)methoxy]-6-methyl-1,3-diazepan-2-ylmethyl)-2-hydroxy-1,3-diazepan-2-ylmethyl]-2-hydroxy-1,3-diazepan-2-ylmethyl)-2-oxolan-2-one." }
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C	BACE_564	1	null	7.568636	443.6236	6.8745	2	2	7	33	0	1	4	68.010002	66.334999	137.267	61.431	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	3	0	7	0	0	8	3	0	1	5	2	0	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	14.6952	0	23.5383	0	0	31.160101	6.9103	0	2.1341	12.85	4.6613	0	10.4036	0	6.5466	0	0	0	0	6.8891	0	0	0	18.796	0	0	0	0	0	0	0	0	0	4.8984	0	3.3626	0	0	3.895	2.3034	0	2.1341	2.57	2.3307	0	10.4036	0	6.5466	0	0	0	0	6.8891	0	0	0	18.796	0	0	0	0	0	0	0	0	0	172	344	201	375	53	23.868237	1.92233	2.061183	0.204687	3,462	6.556818	30.830135	23	3.074888	0.233362	736.32263	134.25168	175.741	68.5	14,965	20,616	36.396694	11	15,710	29,269	209.81818	148	2,040	159	24.207634	6.110866	1.524323	927	430	13.030303	2.034895	20.233412	12.449556	10.058958	7.254288	5.09835	2.78484	0.613134	0.345821	0.201179	0.111604	0.062175	0.032763	2,799.9524	211.61234	5.309483	1,260	1.037463	6.5	4	2.125	1.991111	1.291667	0.892245	0.635417	0.448224	0.339375	0.251913	0.180556	0.08	0.040094	0.041481	0.02691	0.018588	0.014441	0.010932	0.009172	0.007872	0.422175	16,913	76.987343	134.25168	97.240746	16.25	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	2,882.762	2,884.1643	2,882.9785	3,211.2412	3,300.5789	1.593015	1.592247	1.592897	1.434135	1.396733	17	9	0.888889	1.316109	23.371668	15.918724	14.429899	11.965632	9.715445	6.396751	23.371668	15.918724	14.429899	11.965632	9.715445	6.396751	0.708232	0.442187	0.288598	0.184087	0.118481	0.075256	4.3632	302.32755	26.074074	12.3008	10.252759	9.719151	0.5829	0.339974	0.178075	0.096945	66.333336	0	0	0	4	0	0	0	33	36	22	23	4	3	0.75	1.333333	43	-20	0.666667	-1.818182	0.136364	606.21521	0	606.21521	65.777603	81.493027	65.467857	0	11.161491	0	4.298225	0	7.026261	370.99075	0	37.570381	9.441768	0	0	76.85952	55.21489	291.61914	90.395477	37.133846	0	7.98017	0	0	564	2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)-3-methylbutanamide	{ "generated_text": "The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)nc2)ccc1F)N	BACE_565	1	null	7.568636	395.33578	1.8419	6	1	4	28	0	1	3	111.72	83.168999	90.224899	40.91	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	0	2	0	1	0	0	5	0	0	2	5	0	2	1	0	1	0	0	0	1	2	0	0	0	1	2	0	3	0	0	0	0	0	0	6.264	0	0.1665	0	0	11.7917	0	0	0.5838	3.3382	0	-4.1529	8.4085	0	4.0456	0	0	0	5.2326	10.2143	0	0	0	14.4993	13.0465	0	52.3978	0	0	0	0	0	0	3.132	0	0.1665	0	0	2.3583	0	0	0.2919	0.6676	0	-2.0764	8.4085	0	4.0456	0	0	0	5.2326	5.1071	0	0	0	14.4993	6.5232	0	17.4659	0	0	0	0	0	0	150	550	179	485	50	18.780642	1.768421	1.955679	0.230752	2,088	5.523809	26.493401	22	2.879706	0.232202	3,133.4402	109.15054	139.5795	66	8,791	17,821	23.857143	11	8,852	35,866	149.14285	108	1,152	130	61.533569	6.450993	4.776983	650	310	11.071428	1.647959	14.871488	7.99468	6.108128	4.265955	2.606877	1.395729	0.531125	0.266489	0.135736	0.072304	0.036207	0.018126	1,677	100.49665	4.509882	216	0.799468	8.5	5.333334	2.875	2.448889	1.159722	0.68898	0.526042	0.369866	0.214375	0.185695	0.283333	0.118519	0.0575	0.055657	0.028286	0.020264	0.018139	0.013699	0.008245	0.009285	0.603642	8,748	65.238152	109.15054	85.906052	18	62	92	0	98	0	0	28	0	70	0	0	0	12	0	0	1,623.125	1,626.5789	1,620.6786	2,300.1467	2,493.4216	2.078232	2.074335	2.080591	1.51588	1.408716	14	7	1	1.623318	20.526733	13.158834	12.814217	10.682107	8.043243	5.66658	20.526733	13.158834	12.814217	10.682107	8.043243	5.66658	0.733098	0.438628	0.28476	0.181053	0.111712	0.073592	3.72865	245.61737	22.507435	8.902972	6.668463	7.156538	0.603656	0.361447	0.176708	0.099771	83.166664	0	0	0	3	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	423.97534	0	423.97534	49.210983	20.203602	96.145233	40.074196	12.353073	10.364537	40.736389	0	25.182302	129.70503	19.503931	30.791382	88.92382	0	0	0	36.045715	52.89658	130.44179	47.324482	1.870695	9.75903	7.691464	-1.273525	565	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the hydrogens at positions 3 and 4 have been replaced by N-(fluoromethyl)phenyl and 3-amino-2-oxoethyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a member of pyrrolidin-2-ones, a member of monofluorobenzenes, an aromatic ether and a primary amino compound." }
Clc1ccc(nc1)C(=O)Nc1cc(C23N=C(N)COCC2C3)c(F)cc1	BACE_566	1	null	7.568636	374.7966	1.4526	4	1	3	26	0	2	4	89.599998	65.862999	93.495598	42.903999	0	0	1	0	0	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	0	0	3	0	0	6	1	0	2	5	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	0	0	5.7854	0	0	16.288601	1.3706	0	1.9785	5.7124	0	0.3064	9.2186	0	4.3556	0	0	0	6.4487	5.1283	0	0	0	14.5858	8.0548	0	17.508499	0	0	0	0	6.8236	0	0	0	1.9285	0	0	2.7148	1.3706	0	0.9893	1.1425	0	0.3064	9.2186	0	4.3556	0	0	0	6.4487	5.1283	0	0	0	14.5858	8.0548	0	17.508499	0	0	0	0	6.8236	0	144	399.60495	174	388.11111	44	19.186106	1.937888	2.091595	0.2283	1,717	5.283077	24.925304	23	2.738149	0.238843	139.9071	97.814934	126.47498	57.833332	7,590	12,828.667	21.615385	10	7,981	22,438.777	132.07692	96	938	104	39.923534	6.499946	2.072883	588	268	10.307693	1.538462	13.706975	8.126804	6.453979	4.458043	3.274782	2.245226	0.527191	0.280235	0.150093	0.079608	0.043664	0.024142	1,344.1333	127.4901	4.281743	720	0.840704	7	4.166667	2.381944	1.748333	0.857778	0.522494	0.454011	0.298068	0.163758	0.131315	0.241379	0.104167	0.054135	0.046009	0.025229	0.016328	0.016815	0.012959	0.007444	0.008207	0.524465	6,884	59.919003	97.814934	82.006752	14.166667	35	44	0	23	33	0	9	0	13	19	0	0	0	11	0	1,329.0914	1,342.0044	1,328.1202	1,761.3492	1,874.2285	1.745649	1.7336	1.746552	1.3418	1.264961	13	7	0.857143	1.360753	18.81119	12.764676	12.278452	9.912886	8.150314	6.325228	18.31119	12.476001	11.870203	9.25996	7.983648	5.967175	0.704277	0.430207	0.276051	0.174716	0.106449	0.066302	3.76738	226.48271	19.702196	9.263154	7.065255	7.019403	0.595833	0.350688	0.192639	0.117827	65.861115	1	0	0	2	1	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	381.90656	0	381.90656	35.806221	37.363598	93.285645	10.921895	12.353073	12.281507	4.699446	0	17.775217	157.41995	10.004236	40.498199	33.738289	0	0	26.907076	47.34935	49.717838	118.1728	47.827305	0	0	7.691464	0	566	N-[3-(3-amino-5-oxa-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 4, and 5 by 2,6-difluorophenyl, difluoromethyl and methyl 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 non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a monocarboxylic acid amide." }
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(nc2)CC)c1)Cc1ccccc1	BACE_567	1	null	7.552842	594.64722	2.8054	4	3	12	43	0	2	5	104.07	110.919	156.90601	71.558998	1	0	1	0	0	1	1	0	1	1	1	1	0	1	1	0	0	0	0	1	1	1	1	1	0	0	1	0	0	0	0	0	0	1	0	7	0	0	12	2	0	2	5	2	1	0	1	1	0	0	0	0	1	1	1	1	2	0	0	3	0	0	0	0	0	0	4.4242	0	16.311399	0	0	41.176102	2.0868	0	2.4088	9.0891	4.2086	-3.8639	0	4.6599	5.9029	0	0	0	0	6.4825	3.4512	3.4812	17.598	34.5812	0	0	47.496201	0	0	0	0	0	0	4.4242	0	2.3302	0	0	3.4313	1.0434	0	1.2044	1.8178	2.1043	-3.8639	0	4.6599	5.9029	0	0	0	0	6.4825	3.4512	3.4812	17.598	17.2906	0	0	15.8321	0	0	0	0	0	0	228	659	268	612	68	30.917492	1.904059	2.052403	0.179845	6,955	7.702104	37.965118	31	3.089139	0.206757	11,017.327	196.56406	247.6772	96	29,936	52,353	53.616009	15	31,579	95,541	323.48837	220	4,450	227	69.689552	6.718245	5.680202	1,278	592	13.767442	2.120065	23.849245	14.443064	10.801099	7.788483	5.098645	3.438906	0.554634	0.307299	0.16121	0.089523	0.049025	0.026658	6,058.1978	468.0491	6.306206	5,220	0.921898	9.5	5.333334	2.881944	2.475555	1.878333	1.234331	0.637188	0.674225	0.589691	0.344565	0.202128	0.079602	0.042382	0.036949	0.026455	0.017385	0.009956	0.010875	0.008801	0.005143	0.434532	38,335	105.06088	196.56406	130.26308	24.5	57	87	0	186	0	0	22	0	114	0	0	0	6	0	0	5,781.8569	5,790.4023	5,778.4585	7,442.271	7,925.4053	1.448375	1.446418	1.448871	1.136365	1.070753	17	9	0.888889	1.208508	30.561903	20.63438	19.257339	15.652383	11.856734	9.183405	30.561903	20.63438	19.257339	15.652383	11.856734	8.494574	0.710742	0.439029	0.287423	0.179912	0.114007	0.071383	5.050864	444.59143	34.166111	15.609283	14.419142	12.402523	0.587348	0.340778	0.178443	0.102744	110.91666	0	0	2	3	0	0	0	43	47	26	28	5	3	0.6	1.666667	53	-25	0.604651	-1.923077	0.115385	702.99561	1.780932	701.21466	59.237293	111.01847	118.5158	10.921895	66.30806	4.684363	4.298225	0	0	328.01147	18.41943	37.664013	7.226261	65.585442	0	68.639977	47.305656	160.82587	223.71434	23.654478	0	23.859961	0	26.100143	567	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." }
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1	BACE_568	1	null	7.552842	576.7063	3.9081	4	4	10	41	0	3	5	130.07001	95.585999	158.73869	73.417	1	0	1	0	0	1	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	1	0	0	2	0	6	0	0	12	2	0	1	6	2	0	0	0	3	0	0	0	0	0	0	1	1	3	1	0	0	0	0	0	1	0	0	8.3137	0	13.898	0	0	44.777699	2.0802	0	1.1028	13.4681	4.5539	0	0	0	16.8508	0	0	0	0	0	0	4.01	17.3337	51.3293	7.7469	0	0	0	0	0	-2.7703	0	0	4.1569	0	2.3163	0	0	3.7315	1.0401	0	1.1028	2.2447	2.2769	0	0	0	5.6169	0	0	0	0	0	0	4.01	17.3337	17.1098	7.7469	0	0	0	0	0	-2.7703	0	0	218	538.02368	256	481.76923	69	29.81888	1.929412	2.069464	0.183128	5,945	7.25	36.393448	30	3.20358	0.20424	3,033.772	186.58606	231.62907	87.666664	25,700	40,086	48.243904	14	27,176	65,828.156	290	201	3,649	256	53.94981	6.714529	5.287349	1,238	571	13.926829	2.082094	23.560072	14.435331	11.016345	7.956841	5.572115	3.690512	0.574636	0.320785	0.17213	0.095866	0.052567	0.028172	4,862.7993	393.19287	5.433971	7,884	0.962355	9.5	4.444445	3.104167	2.747778	2.034722	1.294104	0.714427	0.675997	0.457508	0.386089	0.211111	0.069444	0.044988	0.040408	0.030369	0.019031	0.011523	0.011267	0.007262	0.006227	0.445404	31,021	101.03213	186.58606	132.16867	21.777779	37	135	21	0	0	0	92	32	0	0	0	0	0	0	0	4,732.2559	4,844.1772	4,732.9961	6,159.2285	6,395.9829	1.54922	1.515355	1.548982	1.201227	1.155946	18	9	1	1.239567	29.234552	20.611036	19.529051	15.795017	12.815117	9.879643	28.984552	19.757483	18.219883	14.960853	12.009183	8.894997	0.70694	0.439055	0.284686	0.180251	0.113294	0.070595	4.878181	423.54507	32.880268	15.189021	12.428161	12.180953	0.583653	0.337253	0.178693	0.106407	95.138885	0	0	1	3	0	1	0	41	45	26	31	5	0	0	0	62	-31	0.634146	-2.384615	0	678.25867	0	678.25867	65.5037	111.24863	115.2623	20.673861	9.30547	14.433915	4.298225	0	0	337.53256	26.089548	24.717337	6.779002	39.249611	0	53.205711	69.550507	221.46059	190.98882	30.337746	0	15.87979	0	0	568	3-ethyl-N-[3-hydroxy-4-(4-methoxyanilino)-1-phenylbutan-2-yl]-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-6-carboxamide	{ "generated_text": "The molecule is a monocarboxylic acid amide, a thiazolidinemonocarboxylic acid, a member of pyrrolidines and a member of oxolanes. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic." }
S1(=O)(=O)CC(Cc2cc(-c3n[nH]cc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_570	1	null	7.552842	501.6366	1.8507	3	4	7	35	0	4	4	134.06	85.334999	135.82381	62.028	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	1	0	0	0	1	0	0	1	1	0	0	1	0	0	0	1	0	0	3	0	4	0	0	8	3	0	0	7	0	1	1	1	0	1	0	0	0	1	0	0	1	2	0	0	1	0	0	0	1	0	0	15.0766	0	8.8346	0	0	30.051001	3.9199	0	0	13.5389	0	1.7934	9.356	5.013	0	4.3909	0	0	0	5.7653	0	0	17.591801	35.3559	0	0	18.446699	0	0	0	-2.3881	0	0	5.0255	0	2.2087	0	0	3.7564	1.3066	0	0	1.9341	0	1.7934	9.356	5.013	0	4.3909	0	0	0	5.7653	0	0	17.591801	17.6779	0	0	18.446699	0	0	0	-2.3881	0	0	190	451.02368	222	387.46155	56	24.15592	1.810345	1.994053	0.203464	3,993	6.710924	32.162163	28	3.040895	0.224654	19,332.355	147.81056	189.39522	75.166664	17,059	26,584.385	38.014694	14	17,709	42,336.078	228.17143	162	2,316	145	54.742931	6.593601	5.122801	937	439	12.542857	2.210612	20.629976	12.487271	11.372461	7.418649	5.381836	3.539789	0.589428	0.328612	0.199517	0.105981	0.062579	0.035398	3,278	234.15115	5.583289	1,080	0.985837	10.5	4.666667	3.215278	2.72	1.426945	0.970658	0.799461	0.756866	0.479059	0.200902	0.276316	0.081871	0.057416	0.05037	0.026923	0.019809	0.016316	0.014841	0.010414	0.005581	0.554276	19,864	83.659622	147.81056	111.23466	19.027779	38	92	28	22	0	0	12	6	23	0	0	7	0	0	0	3,311.6067	3,390.207	3,310.6675	3,914.2349	4,006.4211	1.619016	1.576703	1.619347	1.379243	1.35268	16	8	1	1.349191	25.630104	17.280025	18.028824	13.409667	10.650802	8.54673	25.380104	16.426472	16.742592	12.594893	9.620772	7.129605	0.725146	0.432276	0.29373	0.179927	0.111869	0.075048	4.374997	334.21735	28.449245	11.673321	11.378344	9.48849	0.606259	0.337048	0.171223	0.099158	84.888885	0	0	1	3	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	603.92462	1.780932	602.14368	49.186646	80.09037	126.9087	10.921895	9.895092	10.364537	4.298225	0	17.775217	294.48395	18.41943	20.71443	51.570648	11.530024	0	56.657166	36.228424	167.52167	161.89622	36.498634	10.035862	8.188327	0	24.663788	570	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of erlotinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an erlotinib." }
Clc1cc(cc(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_571	1	null	7.552842	404.28979	4.0764	3	0	1	27	0	1	4	67.919998	63.057999	105.4837	48.053001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	1	0	3	0	1	0	0	6	0	0	2	6	0	2	1	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	2	0	12.5794	0	2.1143	0	0	19.146099	0	0	2.3857	10.1512	0	0.8099	9.3666	0	0	0	0	0	6.5851	0	2.9118	0	0	16.4559	8.7966	0	0	0	0	0	0	14.821	0	4.1931	0	2.1143	0	0	3.191	0	0	1.1929	1.6919	0	0.405	9.3666	0	0	0	0	0	6.5851	0	2.9118	0	0	16.4559	8.7966	0	0	0	0	0	0	7.4105	0	156	353.20987	191	392.22223	51	18.898424	1.8	2.013635	0.230031	1,656	4.717949	24.917171	27	2.405779	0.201173	1,673.2675	109.98889	129.34782	58.166668	7,200	10,911	20.123457	13	7,379	16,539.197	122.66666	85	1,017	82	32.849773	6.132664	2.338992	479	223	8.259259	1.231824	15.215411	8.547844	7.602039	4.996326	3.777753	2.408435	0.563534	0.284928	0.158376	0.076867	0.041514	0.021698	1,165.0286	106.61757	2.799206	1,050	0.854784	9.5	4.444445	3.861111	2.716111	1.601389	0.738866	0.689272	0.354009	0.369699	0.049383	0.316667	0.092593	0.075708	0.054322	0.034072	0.019969	0.024617	0.012643	0.018485	0.004115	0.649076	5,814	66.83564	109.98889	84.645355	13.583333	6	24	0	0	54	0	5	0	0	34	0	0	0	0	4	1,280.0553	1,303.485	1,279.485	1,575.2523	1,628.3625	2.045713	2.019299	2.046303	1.692129	1.639881	10	5	1	1.590259	20.560114	13.187978	14.041209	11.043019	10.042214	7.231968	19.560114	12.610628	13.224712	10.571615	9.278171	6.647083	0.724449	0.420354	0.275515	0.16264	0.101958	0.062708	3.547695	257.52383	21.155537	7.552826	6.197544	5.91793	0.618122	0.359195	0.202453	0.119758	63.055557	0	0	1	3	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	420.66617	0	420.66617	50.678848	40.783108	45.990231	9.751966	16.265728	8.899127	0	0	0	248.29716	9.751966	30.791382	9.706819	0.447259	0	62.39415	67.424088	143.77914	64.76268	20.071724	3.556777	7.98017	0	0	571	2'-amino-6-(3,5-dichlorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-chloro-1,3-dimethylphenyl)methyl and 3,5-dichlorophenyl groups respectively. It is a potent inhibitor of bacterial topoisomerase IV and DNA gyrase It has a role as a DNA synthesis inhibitor, an antibacterial drug and an antifungal agent. It is an azabicycloalkane, a member of ureas, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic ketone." }
FC(C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C	BACE_574	1	null	7.539102	542.66199	3.2156	6	3	10	39	0	4	5	106.52	88.500999	142.4241	63.543999	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	0	0	1	1	1	0	1	0	0	0	0	0	0	4	0	8	0	0	5	4	0	1	6	0	2	0	1	1	0	0	0	0	1	0	0	1	1	3	0	1	0	0	0	0	0	0	19.3529	0	22.2621	0	0	19.752899	4.2885	0	0.8605	14.7411	0	3.5253	0	5.4537	5.7345	0	0	0	0	7.3577	0	0	18.141199	16.923201	25.013599	0	19.131201	0	0	0	0	0	0	4.8382	0	2.7828	0	0	3.9506	1.0721	0	0.8605	2.4569	0	1.7626	0	5.4537	5.7345	0	0	0	0	7.3577	0	0	18.141199	16.923201	8.3379	0	19.131201	0	0	0	0	0	0	214	529	251	505	60	28.027121	1.887097	2.05165	0.188891	5,217	7.040486	34.952568	32	2.95438	0.20761	12,261.278	172.52724	217.26601	86	22,664	35,393	43.013805	15	24,010	57,656	267.53845	188	3,102	166	52.171772	5.806619	3.005935	1,086	500	12.820513	1.656805	23.335741	14.024609	12.586202	7.41705	5.762085	3.959446	0.598352	0.326154	0.196659	0.096325	0.05705	0.031931	4,418.4233	374.71628	5.670842	4,060	0.978461	11.5	4.444445	3.131944	2.599444	1.371667	1.364036	0.883681	0.758133	0.617191	0.478525	0.267442	0.071685	0.052199	0.044058	0.022486	0.022734	0.014027	0.012636	0.010287	0.008111	0.517553	26,275	94.710869	172.52724	116.91883	21.5	16	100	0	21	0	0	81	0	39	0	0	0	0	0	0	4,576.7739	4,580.9404	4,576.1064	5,640.8574	5,919.4067	1.389906	1.388675	1.389995	1.134747	1.083395	16	8	1	1.222725	27.785881	18.500553	18.527239	13.582047	11.019917	8.835177	27.785881	18.500553	18.527239	13.582047	10.556529	8.449095	0.712458	0.430245	0.289488	0.17639	0.10883	0.071001	4.761451	394.15671	30.400644	13.495014	13.640957	10.519413	0.601068	0.327682	0.16796	0.099107	88.5	0	1	1	3	0	0	0	39	43	22	26	5	1	0.2	5	51	-25	0.564103	-2.272727	0.045455	699.99359	1.780932	698.21265	94.80426	38.819675	89.010406	40.177792	7.938765	10.130377	0	0	7.407086	411.70523	47.675323	17.938335	34.239243	0	0	39.497169	55.751598	289.91232	117.32624	38.885937	17.935156	16.168497	0	24.663788	574	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of oxetanocin A. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxetanocin A." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)CC(F)(F)F	BACE_575	1	null	7.537602	623.70673	1.8314	4	3	11	43	0	3	5	125.86	113.835	152.974	69.008003	1	0	1	0	0	1	1	0	1	1	1	1	0	1	1	0	0	0	0	0	1	1	1	1	1	0	1	0	0	0	1	0	0	1	0	10	0	0	8	3	0	1	4	2	1	0	1	1	0	0	0	0	0	1	1	1	3	1	0	3	0	0	0	1	0	0	4.4858	0	21.734301	0	0	29.453501	4.754	0	0.9698	8.0106	3.7977	-4.0715	0	5.3346	5.9489	0	0	0	0	0	2.0627	3.5173	18.003	52.303699	8.873	0	50.8139	0	0	0	-3.5919	0	0	4.4858	0	2.1734	0	0	3.6817	1.5847	0	0.9698	2.0027	1.8988	-4.0715	0	5.3346	5.9489	0	0	0	0	0	2.0627	3.5173	18.003	17.434601	8.873	0	16.938	0	0	0	-3.5919	0	0	232	659.02368	273	522.9231	74	30.512028	1.869565	2.033141	0.181036	6,376	7.060908	37.399132	33	2.990705	0.188017	58,877.277	204.69797	243.92061	96.166664	27,348	46,042.23	49.010277	16	28,687	80,259.617	296.55814	205	3,937	234	87.612358	6.794283	6.190871	1,193	555	12.906977	1.786912	24.314905	15.206475	12.025641	8.872219	6.332281	4.294083	0.565463	0.323542	0.174285	0.100821	0.054589	0.028251	5,319.6353	410.98865	5.170624	6,840	0.970626	11	5.111111	3.416667	3.816667	2.291667	1.77483	1.148526	0.715042	0.570633	0.455778	0.234043	0.074074	0.046171	0.050219	0.027282	0.022185	0.015314	0.010515	0.00827	0.006703	0.488073	32,013	109.06734	204.69797	138.2541	25.027779	37	129	20	87	0	0	88	31	135	0	0	12	6	0	0	5,218.2588	5,339.5386	5,214.7173	6,964.1943	7,317.5439	1.628482	1.591409	1.629219	1.235289	1.17909	16	8	1	1.327775	31.027445	21.268755	21.275347	16.38479	13.460086	11.43634	30.777445	20.447639	19.970661	15.330499	12.418107	9.974705	0.715755	0.435056	0.28943	0.17421	0.107053	0.067855	4.858508	465.52548	34.652401	15.038876	12.457942	12.119375	0.592913	0.328908	0.177179	0.113913	113.38889	0	0	1	3	1	0	0	43	47	25	30	5	0	0	0	60	-30	0.581395	-2.4	0	718.93085	1.780932	717.1499	73.707245	76.928642	123.0796	10.921895	63.360886	4.684363	4.298225	0	0	361.94998	28.122749	17.938335	6.779002	87.23098	0	53.205711	30.781153	184.60506	243.83319	23.939516	0.230159	15.87979	0	26.385181	575	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." }
Clc1nc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1	BACE_576	1	null	7.537602	493.10321	4.4659	2	1	3	35	0	4	6	49.810001	66.528	140.7312	62.283001	0	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	13	0	0	7	4	0	1	4	0	1	0	1	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	45.230801	0	0	29.315201	10.4275	0	2.6314	11.1114	0	1.7741	0	5.4384	0	0	0	0	0	6.8647	5.3726	0	0	20.934601	0	0	0	0	0	0	0	8.1787	0	0	0	3.4793	0	0	4.1879	2.6069	0	2.6314	2.7779	0	1.7741	0	5.4384	0	0	0	0	0	6.8647	5.3726	0	0	20.934601	0	0	0	0	0	0	0	8.1787	0	196	342.60495	240	382.11111	64	27.621655	2.110553	2.201613	0.190272	3,495	5.87395	31.420319	31	2.871124	0.193142	38.418747	157.37978	184.69098	72.833336	15,799	20,523.223	33.17551	12	17,289	28,896.223	199.71428	138	2,160	149	26.666208	7.506233	1.33765	902	401	11.457143	1.555918	20.801231	13.985725	11.548064	9.781996	7.742738	5.109013	0.594321	0.349643	0.199105	0.116452	0.067919	0.038705	2,608.7429	302.57214	3.924202	37,800	1.04893	6	4.888889	2.652778	2.138333	1.656389	1.014694	0.614619	0.400109	0.287816	0.155498	0.15	0.084291	0.04145	0.032897	0.025881	0.016634	0.010597	0.007549	0.006396	0.004443	0.375696	14,954	89.547356	157.37978	108.12628	16.166666	15	12	0	0	17	0	0	0	0	8	0	0	0	0	0	3,120.6072	3,137.4819	3,120.4333	3,606.5583	3,728.1563	1.357019	1.351603	1.357024	1.16762	1.127247	15	8	0.875	1.221497	24.329851	17.443308	15.873297	14.235718	12.313134	8.786663	23.829851	17.154634	15.465049	13.973529	12.078426	8.229362	0.680853	0.428866	0.266639	0.166352	0.105951	0.064798	4.410647	370.47253	25.718859	11.286308	8.736251	8.293456	0.584014	0.359155	0.209146	0.118323	66.527779	0	0	1	5	0	0	0	35	40	32	34	6	4	0.666667	1.5	64	-30	0.914286	-1.875	0.125	619.93311	1.780932	618.15216	61.892517	52.511581	60.024059	0	5.29251	0	4.988153	0	4.258867	430.96542	1.780932	17.938335	10.146726	0	0	91.735146	41.633965	296.94803	122.84717	4.258867	0	7.98017	0	24.663788	576	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." }
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)CC)N	BACE_580	1	null	7.522879	372.4231	1.9042	5	0	4	28	1	1	4	97.360001	63.418999	106.0345	49.744999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	2	0	1	0	0	10	0	0	2	5	0	1	1	0	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	0	8.079701	0	2.4104	0	0	32.440399	0	0	2.1805	10.0664	0	-0.3294	9.3654	0	0	0	0	0	6.474	17.1145	2.8472	0	0	16.4825	0	0	0	0	0	0	0	0	0	4.0399	0	2.4104	0	0	3.244	0	0	1.0902	2.0133	0	-0.3294	9.3654	0	0	0	0	0	6.474	5.7048	2.8472	0	0	16.4825	0	0	0	0	0	0	0	0	0	152	394	186	425	51	20.572401	1.942197	2.084916	0.220474	1,848	4.888889	25.857273	23	2.610005	0.199696	219.38095	113.98785	136.12587	60	8,046	13,401	22.357143	10	8,328	22,689	132	86	1,288	106	27.251257	6.372254	2.488749	556	258	9.214286	1.244898	15.702276	9.007778	6.641947	5.010882	3.352658	2.064748	0.560796	0.290573	0.147599	0.07709	0.039913	0.020856	1,431.6333	126.56687	3.093874	1,080	0.87172	6	4.222222	3.048611	1.691111	1.340833	0.974059	0.565157	0.239623	0.147191	0.057647	0.193548	0.093827	0.059777	0.033822	0.025785	0.020725	0.014491	0.008263	0.007747	0.005765	0.457985	6,622	68.080643	113.98785	84.669357	14.5	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	1,449.9822	1,450.7738	1,450.1067	1,639.2684	1,690.3593	2.001347	2.000335	2.001188	1.792084	1.744159	12	6	1	1.579373	19.725405	13.557715	12.101074	11.121115	8.949181	6.249173	19.725405	13.557715	12.101074	11.121115	8.949181	6.049189	0.704479	0.437346	0.268913	0.171094	0.106538	0.064353	3.732635	263.34476	21.240376	9.013333	6.497501	6.837378	0.58476	0.368369	0.205014	0.117692	63.416668	0	0	1	3	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	434.36606	0	434.36606	40.088085	45.37352	117.36416	32.765686	18.911983	13.263793	4.988153	0	0	161.61067	0	40.23315	28.590353	0.447259	0	36.045715	37.153152	139.68744	96.859406	44.097675	3.271739	7.98017	0	0	580	(5S)-2-amino-5-(2-ethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of imidazopyridines that is 4,5-dihydro-1H-imidazo[4,5-c]pyridine which is substituted at positions 1, 2, and 6 by ethyl, amino, and pyridin-4-yl groups, respectively (the 1R,2R stereoisomer). It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is a member of imidazopyridines, a pyridine alkaloid, a member of pyridines and a primary amino compound." }
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_581	1	null	7.522879	372.4198	2.717	4	0	4	28	0	1	4	80.809998	63.418999	106.3776	51.053001	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	2	0	0	0	0	12	0	0	2	5	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	7.2939	0	0	0	0	40.366501	0	0	2.1137	10.1086	0	-0.3552	9.284	0	0	0	0	0	6.3705	5.592	2.8075	0	0	16.2687	7.6446	0	0	0	0	0	0	0	0	3.647	0	0	0	0	3.3639	0	0	1.0569	2.0217	0	-0.3552	9.284	0	0	0	0	0	6.3705	5.592	2.8075	0	0	16.2687	7.6446	0	0	0	0	0	0	0	0	152	394	186	419	51	20.572401	1.942197	2.084916	0.220474	1,884	4.984127	25.936256	23	2.610005	0.204783	172.76863	113.40815	136.69942	60	8,198	13,679	22.010204	10	8,488	23,273	134.57143	92	1,192	110	25.643961	6.277754	2.475546	570	264	9.428572	1.326531	15.663691	8.849961	6.593231	5.021561	3.403664	2.031306	0.559418	0.285483	0.146516	0.077255	0.04052	0.020728	1,456.9667	128.80652	3.393322	1,080	0.856448	6	4.222222	3.048611	1.771111	1.229722	0.777279	0.513924	0.251968	0.216258	0.110705	0.193548	0.093827	0.059777	0.035422	0.024112	0.018076	0.015115	0.008999	0.009403	0.00738	0.45828	6,934	67.827248	113.40815	84.830582	14.5	24	53	0	0	0	0	9	0	0	0	0	0	0	0	0	1,466.0416	1,466.762	1,466.1952	1,707.6942	1,766.0592	1.969246	1.968379	1.969071	1.7343	1.686277	12	6	1	1.543054	19.725405	13.557715	12.101074	11.117017	8.965236	6.271967	19.725405	13.557715	12.101074	11.117017	8.965236	6.071983	0.704479	0.437346	0.268913	0.171031	0.106729	0.06529	3.746686	261.94116	21.240376	9.013333	6.497501	6.837378	0.58476	0.369128	0.206969	0.118636	63.416668	0	0	1	3	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	433.27884	0	433.27884	38.311676	79.693512	76.956314	31.595757	18.911983	5.065188	0	0	0	182.74442	9.751966	40.23315	9.706819	0.447259	0	42.899986	52.105152	79.727486	167.08339	20.071724	3.271739	7.98017	0	0	581	2-amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N,N-dimethylaminocarbonyl, p-tert-butylphenyl, and amino groups, respectively. It is a tertiary amino compound and a member of pyrazoles." }
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_582	1	null	7.522879	361.37231	2.1723	4	0	3	27	0	1	4	84.470001	66.918999	98.988602	47.237	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	11	0	0	2	5	0	1	1	0	0	0	0	0	1	2	1	0	0	1	0	0	1	0	0	0	0	0	0	3.5701	0	0	0	0	33.0812	0	0	1.8356	6.3214	0	-0.5295	9.1058	0	0	0	0	0	6.1533	10.3185	2.6708	0	0	15.9366	0	0	16.378901	0	0	0	0	0	0	3.5701	0	0	0	0	3.0074	0	0	0.9178	1.2643	0	-0.5295	9.1058	0	0	0	0	0	6.1533	5.1592	2.6708	0	0	15.9366	0	0	16.378901	0	0	0	0	0	0	148	422	182	432	50	19.879253	1.94012	2.088129	0.224285	1,662	4.735043	25.012793	23	2.424791	0.200546	149.09393	108.66631	129.4444	59	7,287	13,000	19.901234	10	7,569	23,694	123.11111	83	1,083	89	35.065533	6.177834	2.586837	509	235	8.703704	1.165981	14.50327	8.292352	6.203048	4.688583	3.190371	1.87415	0.537158	0.276412	0.140978	0.073259	0.038438	0.019728	1,280.9333	117.22459	3.139785	1,080	0.829235	5.5	4.444445	3.298611	1.651111	1.139445	0.836054	0.533022	0.287502	0.110316	0.053362	0.183333	0.10101	0.065972	0.033696	0.023254	0.020392	0.016152	0.010268	0.005806	0.007623	0.459884	5,786	65.640045	108.66631	81.908371	14.5	58	23	0	36	0	0	0	0	8	0	0	0	0	0	0	1,291.9404	1,293.1139	1,291.1492	1,496.8386	1,558.2831	2.011218	2.009713	2.012072	1.77603	1.718423	11	6	0.833333	1.576974	19.018297	13.036548	11.82571	10.832954	8.839704	6.02647	19.018297	13.036548	11.82571	10.832954	8.839704	5.826486	0.704381	0.434552	0.268766	0.169265	0.106502	0.064739	3.646302	251.80418	20.223587	8.357573	5.961604	6.260004	0.589883	0.372337	0.210498	0.117657	66.916664	0	0	1	3	0	0	0	27	30	23	23	4	4	1	1	42	-19	0.851852	-1.652174	0.173913	391.13452	0	391.13452	25.618038	62.533512	97.160233	32.765686	18.911983	17.775217	0	0	8.022072	128.34778	0	40.23315	19.148586	18.222477	0	25.739992	50.148827	79.912071	118.38372	20.071724	3.271739	16.002243	0	0	582	2-amino-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dione carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(dimethylamino)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is an antihypertensive agent used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of pyrazolidines, a member of piperidines, an organofluorine compound and a tertiary amino compound." }
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC)cc1	BACE_583	1	null	7.522879	390.41031	3.3065	4	0	4	29	1	1	4	80.809998	71.085999	107.6087	50.962002	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	0	2	0	0	0	0	11	0	0	2	6	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	0	7.1478	0	0	0	0	34.653702	0	0	1.9363	8.3499	0	-0.4954	9.252	0	0	0	0	0	6.3069	4.908	2.7346	0	0	16.290199	7.4975	0	16.5791	0	0	0	0	0	0	3.5739	0	0	0	0	3.1503	0	0	0.9681	1.3916	0	-0.4954	9.252	0	0	0	0	0	6.3069	4.908	2.7346	0	0	16.290199	7.4975	0	16.5791	0	0	0	0	0	0	158	450	194	456	54	20.977865	1.901639	2.061378	0.218333	2,066	5.08867	26.713669	24	2.667437	0.201655	436.85352	119.51563	143.1852	63.5	8,935	15,748	24.601665	11	9,211	28,204	142.48276	94	1,406	122	37.126751	6.32146	2.61131	610	284	9.793103	1.386445	15.964305	8.965676	6.695661	5.098281	3.429475	2.03624	0.550493	0.280177	0.142461	0.074975	0.039419	0.020161	1,585.6666	135.58078	3.256836	1,080	0.840532	6.5	4.888889	3.361111	1.864444	1.368611	1.007392	0.723143	0.421296	0.167191	0.115294	0.203125	0.104019	0.062243	0.035855	0.026836	0.022386	0.017638	0.011386	0.006688	0.010481	0.490175	7,736	70.810326	119.51563	88.114838	15.75	30	49	0	26	0	0	7	0	19	0	0	0	0	0	0	1,602.8572	1,604.1709	1,602.0536	1,905.7266	1,987.1473	1.995513	1.994152	1.996207	1.729945	1.671792	13	7	0.857143	1.560968	20.595648	13.968399	12.616674	11.651886	9.307812	6.431737	20.595648	13.968399	12.616674	11.651886	9.307812	6.231752	0.710195	0.436512	0.26844	0.171351	0.106986	0.064914	3.79349	275.8631	22.146431	9.203857	6.462242	7.02871	0.590581	0.374011	0.203081	0.112093	71.083336	0	0	1	3	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	437.39209	0	437.39209	38.311676	79.693512	66.194153	20.673861	18.911983	22.840405	0	0	8.022072	182.74442	9.751966	30.791382	19.148586	18.222477	0	42.899986	50.148827	70.761917	156.32124	20.071724	3.271739	16.002243	0	0	583	(5R)-2-amino-5-[3-(2-fluoropyridin-3-yl)phenyl]-5-(4-methoxyphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-hydroxycyclohexyl)-2-[(1-methoxyethyl)(methyl)amino]-1,3-dihydropyrazole carrying additional methyl, 4-methoxyphenyl and methyl substituents at positions 1, 3 and 4 respectively. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of cyclohexanols, a tertiary amino compound, a monomethoxybenzene and a member of cyclohexanols." }
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OCCF)cc1	BACE_584	1	null	7.522879	422.42731	3.7071	4	0	6	31	1	1	4	80.809998	80.085999	112.2089	52.706001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	0	1	0	2	0	0	11	0	0	2	6	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	2	0	0	0	0	0	0	3.6007	0	2.1056	0	0	34.228901	0	0	1.862	8.0145	0	-0.5611	9.2723	0	0	0	0	0	6.3062	4.9077	2.7092	0	0	16.3888	7.612	0	32.922001	0	0	0	0	0	0	3.6007	0	1.0528	0	0	3.1117	0	0	0.931	1.3357	0	-0.5611	9.2723	0	0	0	0	0	6.3062	4.9077	2.7092	0	0	16.3888	7.612	0	16.461	0	0	0	0	0	0	166	506	202	480	56	22.364161	1.907692	2.057362	0.211458	2,586	5.56129	28.536037	24	2.877405	0.208214	530.63263	129.42268	157.83591	69	11,067	20,380	31.490114	11	11,365	38,202	166.83871	109	1,793	166	46.145332	6.374369	2.688345	742	347	11.193548	1.721124	16.756483	9.613365	7.02898	5.20846	3.546045	2.128896	0.540532	0.282746	0.143449	0.074407	0.0394	0.020275	2,006.4	160.98239	3.559305	1,080	0.848238	6.5	4.888889	3.361111	1.864444	1.396389	1.0678	0.750921	0.445988	0.251883	0.176617	0.191176	0.099773	0.06002	0.033899	0.025389	0.022246	0.017463	0.010878	0.007633	0.008831	0.468477	10,667	75.287369	129.42268	94.968391	17.5	30	49	0	70	0	0	7	0	32	0	0	0	14	0	0	2,009.7262	2,011.8728	2,007.9054	2,509.8489	2,643.0515	1.93641	1.934762	1.937589	1.610726	1.54406	15	8	0.875	1.514509	22.009861	14.968399	13.350655	12.040462	9.681038	6.8555	22.009861	14.968399	13.350655	12.040462	9.681038	6.655516	0.709996	0.440247	0.272462	0.172007	0.107567	0.066555	3.997723	296.92505	24.021097	10.432196	7.439166	8.083638	0.582586	0.361402	0.199026	0.112373	80.083336	0	0	1	3	0	0	0	31	34	23	23	4	4	1	1	42	-19	0.741935	-1.652174	0.173913	467.9559	0	467.9559	39.899593	79.693512	66.194153	20.673861	18.911983	22.840405	0	0	8.022072	211.72034	9.751966	30.791382	37.167057	18.222477	0	42.899986	50.148827	58.068279	174.11595	27.516005	3.271739	16.002243	0	0	584	(5R)-2-amino-5-[4-(2-fluoroethoxy)phenyl]-5-[3-(2-fluoropyridin-3-yl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-fluoroethyl)-4-methoxypyrazole-1-carboxamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and cyclohexyl groups respectively. It has a role as an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a vasodilator agent. It is a member of pyrazoles, an organofluorine compound, a tertiary carboxamide and an aromatic ether." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC	BACE_585	1	null	7.522879	387.423	5.0259	3	0	7	28	1	1	3	67.919998	72.584999	102.2483	46.540001	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	2	0	3	0	0	8	1	0	2	4	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	0	8.4408	0	8.9944	0	0	27.007999	-2.2331	0	2.1168	7.6652	0	-0.3706	9.3688	0	0	0	0	0	6.4597	0	2.8217	0	0	16.5263	6.0469	0	29.931299	0	0	0	0	0	0	4.2204	0	2.9981	0	0	3.376	-2.2331	0	1.0584	1.9163	0	-0.3706	9.3688	0	0	0	0	0	6.4597	0	2.8217	0	0	16.5263	6.0469	0	14.9656	0	0	0	0	0	0	146	436	175	403	48	19.186106	1.816216	1.984205	0.2283	1,983	5.246032	26.206165	20	2.783389	0.217632	1,129.8309	110.24531	137.91562	62.5	8,223	14,879	27.852041	10	8,115	25,705	141.64285	91	1,418	128	39.281521	6.206707	4.247252	593	287	10.25	1.607143	15.861676	9.164097	6.751394	4.901072	3.294468	2.107846	0.566488	0.30547	0.157009	0.083069	0.043348	0.023163	1,580.4667	94.711754	3.2229	180	0.91641	7	4	3.111111	1.922222	1.292222	0.92576	0.566008	0.379204	0.285324	0.090909	0.233333	0.093023	0.064815	0.039229	0.026372	0.023144	0.017688	0.013076	0.010974	0.005682	0.521654	7,759	65.431221	110.24531	84.691978	16.25	6	30	0	54	0	0	7	0	22	0	0	0	2	0	0	1,583.5178	1,585.3906	1,581.8694	2,018.7754	2,134.7161	2.199809	2.197685	2.201369	1.787969	1.706867	14	7	1	1.758695	20.31119	13.379083	12.160554	10.129917	8.186192	5.96919	20.31119	13.379083	12.160554	10.129917	8.186192	5.769205	0.7254	0.445969	0.282804	0.171694	0.107713	0.067084	3.715016	249.1873	22.564951	9.793041	7.270227	7.892125	0.580253	0.342752	0.191323	0.111432	72.583336	0	0	1	2	0	0	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	470.9032	0	470.9032	48.986809	62.533512	56.947674	9.751966	53.682526	5.065188	0	0	0	233.93552	0	40.543346	9.706819	36.484203	0	66.235069	33.712444	143.80704	91.162437	31.029167	3.271739	7.98017	0	6.970751	585	(5R)-2-amino-5-(3-butylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrimidopyrimidines that is pyrimido[2,3-d]pyrimidine-2,6-dione carrying additional (1,5-dimethyltetrahydropyrimidin-4-yl)methyl and trifluoromethyl substituents at positions 4 and 6 respectively. A fungicide used to control late blight and downey mildew on potatoes and other crops including vines. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a pyrimidopyrimidine, an organofluorine compound, a tertiary alcohol, an olefinic compound and a pyrimidopyrimidine fungicide." }
FC(F)C\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_586	1	null	7.522879	421.38809	4.1493	3	0	7	30	1	1	3	67.919998	88.917999	103.6721	45.875	1	0	1	0	1	1	1	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	1	0	1	0	2	8	2	0	2	4	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	4	0	0	0	0	0	0	3.5255	0	1.0438	0	6.3035	24.3403	-3.8349	0	1.6906	6.0093	0	-0.6518	9.1598	0	0	0	0	0	6.1757	0	2.6221	0	0	16.186899	5.9069	0	61.097801	0	0	0	0	0	0	3.5255	0	1.0438	0	3.1517	3.0425	-1.9174	0	0.8453	1.5023	0	-0.6518	9.1598	0	0	0	0	0	6.1757	0	2.6221	0	0	16.186899	5.9069	0	15.2744	0	0	0	0	0	0	156	552	185	460	50	20.284718	1.791045	1.966307	0.222032	2,479	5.698851	27.991613	21	2.814527	0.221794	3,161.8672	120.17404	152.36615	69.5	10,219	21,184	33.471111	11	10,093	42,958	165.26666	107	1,748	142	56.091961	6.178828	4.310714	690	335	11.166667	1.755556	15.935442	8.978377	6.602083	4.666269	3.136063	1.929079	0.531181	0.280574	0.143524	0.076496	0.040206	0.020743	2,020.2	113.24725	3.820951	180	0.841723	8	4.222222	3.236111	1.922222	1.403333	0.966576	0.604202	0.444712	0.365324	0.230083	0.25	0.091787	0.064722	0.037691	0.027516	0.021968	0.016783	0.013476	0.011416	0.008849	0.53536	10,548	70.078697	120.17404	91.559082	18.75	6	30	0	114	0	0	7	0	68	0	0	0	64	0	0	1,943.3154	1,946.4819	1,939.5483	2,515.8354	2,682.6404	2.17762	2.174895	2.180505	1.757869	1.668756	15	8	0.875	1.715143	21.88854	14.234925	13.343076	10.557837	8.508167	6.082883	21.88854	14.234925	13.343076	10.557837	8.508167	5.882899	0.729618	0.444841	0.290067	0.173079	0.109079	0.066851	3.893877	270.35693	24.407978	10.587288	8.331165	8.61381	0.586569	0.332099	0.180051	0.102406	88.916664	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	465.27536	0	465.27536	29.782362	84.58223	56.947674	9.751966	53.393822	5.065188	36.036945	0	0	189.71518	0	40.543346	45.743763	36.484203	0	51.488575	42.267345	82.031425	101.9246	41.986607	3.271739	12.563008	0	6.970751	586	(5R)-2-amino-5-[3-[(E)-4,4-difluorobut-1-enyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is pyrazole in which the hydrogens at positions 1, 3, and 4 are replaced by N,N-dimethylaminocarbonyl, trifluoromethyl, and p-[2-(difluoromethyl)phenyl]ethylidene groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has a role as a potassium channel opener. It is a member of pyrazoles, a member of cyclopropanes, a carbohydrazide, an organic heterotricyclic compound and a ketone hydrate." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCC	BACE_587	1	null	7.522879	397.41779	5.1601	3	0	6	29	1	1	3	67.919998	76.084999	99.017403	47.049	1	0	1	0	0	1	1	1	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	2	0	2	0	0	8	1	2	2	4	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	0	8.0659	0	5.1409	0	0	25.0177	-2.2733	9.4247	1.8699	6.2971	0	-0.5382	9.2233	0	0	0	0	0	6.2559	0	2.7039	0	0	16.233	5.9616	0	29.707899	0	0	0	0	0	0	4.033	0	2.5705	0	0	3.1272	-2.2733	4.7124	0.9349	1.5743	0	-0.5382	9.2233	0	0	0	0	0	6.2559	0	2.7039	0	0	16.233	5.9616	0	14.8539	0	0	0	0	0	0	150	464	179	431	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	64.5	9,217	17,015	30.846611	10	9,102	30,226	153.79311	99	1,589	148	41.417725	6.216996	4.262872	661	320	11.034483	1.633769	16.15457	9.164097	6.580045	4.625381	3.073244	1.87892	0.557054	0.295616	0.149546	0.07709	0.039912	0.020423	1,799.3334	104.23069	3.508567	180	0.886848	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	87.691978	16.75	6	30	0	54	0	0	7	0	22	0	0	0	2	0	0	1,736.6666	1,738.6111	1,734.9579	2,189.1487	2,309.6279	2.21343	2.211412	2.214907	1.818146	1.73937	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05511	23.54348	10.463674	7.816867	8.494871	0.577485	0.338732	0.187455	0.107387	76.083336	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	470.8569	28.375778	442.48111	43.658531	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	212.02063	0	40.543346	9.706819	50.821964	0	61.785709	31.654627	121.89215	105.20045	31.029167	3.271739	7.98017	0	6.970751	587	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-3-methyl-5-(3-pent-1-ynylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 2, and 4 are replaced by p-cyanophenyl, cyano, trifluoromethyl, and p-fluorophenyl groups, respectively. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as a P450 inhibitor. It is a member of pyrazoles, a member of naphthalenes, a nitrile, a member of monofluorobenzenes, a tertiary alcohol, a nitrile and a member of pyrazoles." }
FC(F)COc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_588	1	null	7.522879	411.35019	3.6678	4	0	7	29	1	1	3	77.150002	88.417999	94.427696	43.325001	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	1	0	1	0	0	8	2	0	2	4	0	1	1	0	0	0	0	0	1	0	1	0	0	1	2	0	4	0	0	0	0	0	0	3.4535	0	0.4497	0	0	22.8596	-4.159	0	1.5008	4.9614	0	-0.7817	9.0414	0	0	0	0	0	6.0215	0	2.5308	0	0	15.9552	12.9835	0	60.3269	0	0	0	0	0	0	3.4535	0	0.4497	0	0	2.8574	-2.0795	0	0.7504	1.2404	0	-0.7817	9.0414	0	0	0	0	0	6.0215	0	2.5308	0	0	15.9552	6.4917	0	15.0817	0	0	0	0	0	0	152	570	181	469	49	19.591572	1.784615	1.965156	0.225926	2,204	5.428571	27.047754	21	2.791907	0.217615	2,628.5833	115.57227	144.89366	68.5	9,109	19,507	29.862068	11	8,986	40,802	152	98	1,566	125	58.815639	6.097948	4.32742	620	301	10.379311	1.712247	15.18899	8.44092	6.177384	4.365108	2.931833	1.805171	0.523758	0.272288	0.137275	0.072752	0.038076	0.01941	1,773.3334	102.72457	3.460418	180	0.816863	8	4.222222	3.111111	2.082222	1.347778	0.9478	0.625035	0.453279	0.390015	0.099174	0.258065	0.093827	0.063492	0.041644	0.026427	0.022567	0.018383	0.014165	0.012581	0.004959	0.551151	8,908	67.989731	115.57227	89.467331	18.75	6	48	0	108	0	0	22	0	92	0	0	0	60	0	0	1,703.6666	1,707.0529	1,700.1884	2,520.1001	2,734.0354	2.246617	2.243149	2.249715	1.607546	1.500226	14	7	1	1.748774	21.181435	13.734925	12.989523	10.316257	8.262428	6.117899	21.181435	13.734925	12.989523	10.316257	8.262428	5.917914	0.730394	0.443062	0.288656	0.171938	0.107304	0.067249	3.782175	260.80688	23.428288	9.925366	7.750545	8.018426	0.589554	0.335304	0.182498	0.10776	88.416664	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	441.41772	0	441.41772	32.455311	67.116348	56.947674	19.503931	51.036274	10.130377	36.036945	0	0	168.19086	9.751966	40.543346	45.743763	36.484203	0	34.319988	39.612499	45.19006	118.14251	48.823883	3.271739	7.98017	4.582838	6.970751	588	(5R)-2-amino-5-[3-(2,2-difluoroethoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of naphthalenes, an organofluorine compound, a tertiary amino compound and an aromatic ether." }
Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_589	1	null	7.522879	455.3779	4.4654	4	0	8	32	1	1	3	77.150002	99.918999	105.2158	46.421001	1	0	1	0	1	1	1	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	1	0	2	0	1	7	1	0	3	5	0	1	1	0	0	0	0	0	1	0	1	0	0	1	2	0	5	0	0	0	0	0	0	3.4192	0	2.5405	0	2.0619	18.601999	-2.3864	0	0.1803	4.3271	0	-0.8999	9.0585	0	0	0	0	0	5.9984	0	2.4865	0	0	16.063	13.3463	0	75.473297	0	0	0	0	0	0	3.4192	0	1.2702	0	2.0619	2.6574	-2.3864	0	0.0601	0.8654	0	-0.8999	9.0585	0	0	0	0	0	5.9984	0	2.4865	0	0	16.063	6.6732	0	15.0947	0	0	0	0	0	0	166	646	197	534	54	21.383331	1.769585	1.95078	0.216253	2,984	6.016129	29.603546	22	2.952319	0.219619	9,031.7344	131.37384	166.38478	76	12,237	26,616	38.03125	12	12,075	56,652	186.5	122	2,064	164	70.94236	6.262552	4.360887	785	382	11.9375	1.8125	16.696711	9.276773	6.723572	4.760345	3.137621	1.925693	0.521772	0.272846	0.137216	0.073236	0.038264	0.019451	2,452.7666	129.15749	4.141232	180	0.818539	8.5	4.888889	3.423611	2.255556	1.514445	1.17873	0.841199	0.445216	0.392199	0.218245	0.25	0.099773	0.0634	0.04177	0.028045	0.024557	0.019118	0.010859	0.011535	0.007794	0.549057	13,358	75.295952	131.37384	98.797462	21	6	48	0	141	0	0	22	0	124	0	0	0	108	0	0	2,310.1965	2,314.6987	2,305.3428	3,377.436	3,658.4404	2.203569	2.200179	2.206796	1.580223	1.474859	16	8	1	1.715517	23.465891	15.145609	14.214415	11.350046	8.917076	6.568213	23.465891	15.145609	14.214415	11.350046	8.917076	6.368228	0.733309	0.445459	0.29009	0.174616	0.108745	0.067747	4.036583	294.75665	26.313076	11.42204	8.782377	9.392156	0.588599	0.335161	0.176724	0.100302	99.916664	0	0	1	2	0	0	0	32	34	17	17	3	3	1	1	31	-14	0.53125	-1.647059	0.176471	484.23422	0	484.23422	36.619637	62.830811	56.947674	19.503931	51.036274	51.360985	9.011389	0	17.775217	179.1483	9.751966	40.543346	27.482035	72.034637	0	25.739992	52.654118	67.104942	119.9146	36.094353	8.951914	7.98017	0	15.98214	589	(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)-4-fluorophenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is pyrazole in which the hydrogen attached to the nitrogen is replaced by a 2,4-difluorotrityl group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-[(1Z)-prop-1-en-1-yl]-2,6-dioxocyclohexyl group and in which the phenyl group is substituted at positions 2 and 5 by a trifluoromethyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of pyrazoles, an organofluorine compound, an oxacycle and a ketone." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC\C=C(\F)/F)ccc1	BACE_590	1	null	7.522879	437.38751	4.2599	4	0	8	31	1	1	3	77.150002	92.251999	104.9994	46.512001	1	0	1	0	1	1	1	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	1	0	2	0	1	8	1	0	3	4	0	1	1	0	0	0	0	0	1	0	1	0	0	1	2	0	4	0	0	0	0	0	0	3.5127	0	3.0486	0	2.2159	23.903999	-2.3336	0	0.5708	5.5729	0	-0.691	9.1521	0	0	0	0	0	6.1524	0	2.6047	0	0	16.1812	13.8721	0	58.647202	0	0	0	0	0	0	3.5127	0	1.5243	0	2.2159	2.988	-2.3336	0	0.1903	1.3932	0	-0.691	9.1521	0	0	0	0	0	6.1524	0	2.6047	0	0	16.1812	6.9361	0	14.6618	0	0	0	0	0	0	160	590	189	499	51	20.977865	1.797102	1.967385	0.218333	2,784	5.987097	28.941462	21	2.966272	0.226583	3,809.9685	124.73135	159.99518	72.5	11,453	24,144	37.073883	11	11,328	49,835	179.6129	117	1,941	161	59.234859	6.196079	4.317345	762	370	11.935484	1.868887	16.396097	9.171124	6.606203	4.674341	3.117425	1.886128	0.528906	0.277913	0.140558	0.075393	0.039461	0.020065	2,297.0667	124.74104	4.244759	180	0.833739	8	4.222222	3.236111	2.002222	1.292222	1.007392	0.612883	0.43287	0.356574	0.210083	0.242424	0.089835	0.063453	0.038504	0.02485	0.022895	0.016128	0.012368	0.010805	0.007781	0.521263	12,493	72.143326	124.73135	95.467331	19.75	6	48	0	120	0	0	22	0	104	0	0	0	68	0	0	2,161.4644	2,165.2207	2,157.7983	3,137.3418	3,386.8938	2.149979	2.147028	2.152415	1.54913	1.449717	16	8	1	1.678746	22.595648	14.734925	13.69663	10.807837	8.678991	6.256647	22.595648	14.734925	13.69663	10.807837	8.678991	6.056663	0.728892	0.446513	0.291418	0.17432	0.109861	0.068052	4.007242	279.77869	25.388872	11.26121	8.903566	9.222884	0.583777	0.329988	0.178743	0.101163	92.25	0	0	1	2	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	480.12097	0	480.12097	36.619637	71.410805	56.947674	19.503931	51.036274	45.680809	9.011389	0	0	189.91046	9.751966	40.543346	9.706819	72.034637	0	34.319988	52.654118	67.104942	135.74194	31.029167	3.271739	7.98017	0	15.98214	590	(5R)-2-amino-5-[3-(4,4-difluorobut-3-enoxy)phenyl]-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is pyrazole in which the hydrogens at positions 1, 3, and 4 are replaced by N,N-dimethylaminocarbonyl, hydroxy, and (2-methylprop-2-en-1-yl)oxy groups, respectively. It is a member of pyrazoles, a carbamate ester, an enol and a tertiary amino compound." }
Fc1ccc(cc1C#CCCC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1	BACE_591	1	null	7.522879	429.43491	5.8518	3	0	6	31	1	1	3	67.919998	85.418999	104.275	48.792999	1	0	1	0	0	1	1	1	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	3	0	2	0	0	6	1	2	2	6	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	3	0	0	0	0	0	0	11.6143	0	4.8116	0	0	17.483299	-2.2742	8.7641	1.704	7.3682	0	-0.7021	9.2534	0	0	0	0	0	6.2433	0	2.6479	0	0	16.411301	6.2308	0	47.803001	0	0	0	0	0	0	3.8714	0	2.4058	0	0	2.9139	-2.2742	4.3821	0.852	1.228	0	-0.7021	9.2534	0	0	0	0	0	6.2433	0	2.6479	0	0	16.411301	6.2308	0	15.9343	0	0	0	0	0	0	162	528	195	477	55	20.690184	1.763033	1.949212	0.219846	2,590	5.569892	28.483606	22	2.840461	0.208036	8,817.9961	128.2534	157.83661	70	10,627	20,209	32.505722	12	10,440	37,152	167.09677	108	1,832	158	54.072475	6.354163	4.312247	707	344	11.096774	1.608741	17.377832	9.686413	7.149764	5.031004	3.31561	2.111425	0.560575	0.293528	0.148953	0.076227	0.039472	0.020302	2,086.3999	113.3009	3.464549	180	0.880583	8	5.111111	3.486111	2.526667	1.681111	1.315918	0.794324	0.481749	0.360949	0.168658	0.242424	0.106481	0.063384	0.045939	0.029493	0.025802	0.018053	0.01302	0.01128	0.007333	0.555877	10,653	74.012466	128.2534	93.486206	18.5	6	30	0	75	0	0	7	0	39	0	0	0	26	0	0	2,016.2976	2,018.9805	2,013.4347	2,556.408	2,707.5784	2.308618	2.306148	2.310957	1.890898	1.804038	15	8	0.875	1.803937	22.758783	14.70045	13.561583	11.391747	8.914882	6.842408	22.758783	14.70045	13.561583	11.391747	8.914882	6.642424	0.734154	0.445468	0.282533	0.172602	0.10613	0.067095	3.876695	289.15582	25.446608	10.833533	7.681561	8.892796	0.586772	0.348823	0.18658	0.110591	85.416664	0	0	1	2	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	501.16724	28.375778	472.79147	53.679214	45.37352	56.947674	9.751966	55.149879	10.745362	0	28.375778	17.775217	223.36864	0	40.543346	27.482035	50.821964	0	36.045715	51.434212	156.23183	83.67614	36.709339	3.271739	7.98017	0	6.970751	591	(5R)-2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(4-fluoro-3-pent-1-ynylphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a cyclic nitroimidazole that is 1-cyclohexyl-1H-imidazole which is substituted at the 1, 3, and 5 positions by tetrahydro-2H-pyrrol-2-yl, methyl, and trifluoromethyl groups, respectively (the 1S enantiomer). It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a cyclic ketone, a member of pyrroles, a nitrile and an organofluorine compound." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_592	1	null	7.522879	636.70868	3.3623	6	3	12	46	3	3	5	122.53	113.169	166.3046	76.594002	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	1	1	0	1	0	0	0	0	0	0	2	0	8	0	0	11	3	0	2	6	2	0	0	1	1	0	0	0	0	1	1	1	1	2	2	0	2	0	0	0	0	0	0	7.7672	0	20.9058	0	0	36.0868	3.4243	0	2.0481	8.9354	3.3055	0	0	4.8694	5.7259	0	0	0	0	6.356	3.9981	3.0261	17.662701	36.402802	16.8409	0	35.2967	0	0	0	0	0	0	3.8836	0	2.6132	0	0	3.2806	1.1414	0	1.0241	1.4892	1.6528	0	0	4.8694	5.7259	0	0	0	0	6.356	3.9981	3.0261	17.662701	18.201401	8.4204	0	17.648399	0	0	0	0	0	0	238	687	279	631	74	33.114716	1.916667	2.054197	0.173776	8,258	7.978744	40.001339	30	3.308555	0.199587	10,844.168	216.16765	269.65048	102.5	35,236	59,279	62.871456	15	36,935	103,680	359.04349	245	5,246	286	73.071754	6.861985	2.420092	1,509	705	15.326087	2.122873	25.994884	15.414999	11.577415	8.327095	5.909625	3.482242	0.565106	0.3083	0.167789	0.091507	0.05051	0.026786	7,210.5864	522.22198	6.046915	6,264	0.9249	9	4.666667	4.076389	2.735	1.684444	1.376553	0.882901	0.782596	0.493449	0.497406	0.18	0.067633	0.055086	0.036467	0.022763	0.017648	0.011176	0.010033	0.006668	0.006908	0.407474	46,801	112.90897	216.16765	141.8174	26.25	54	170	0	94	0	0	98	0	110	0	0	0	4	0	0	6,842.2383	6,852.7808	6,840.6196	9,274.5957	9,935.2275	1.495045	1.492834	1.495226	1.11719	1.045686	20	10	1	1.241464	32.630817	22.265591	19.739098	16.360106	13.781998	9.457718	32.630817	22.265591	19.739098	16.360106	13.781998	9.220718	0.709366	0.445312	0.286074	0.179781	0.117795	0.073766	5.254101	486.27356	37.145229	18.215433	15.127842	14.709053	0.573318	0.338712	0.1916	0.105687	113.16666	0	0	1	4	0	0	0	46	50	27	28	5	4	0.8	1.25	52	-24	0.586957	-1.777778	0.148148	781.65009	1.780932	779.8692	79.586899	93.858475	134.06654	32.300713	9.047772	16.425537	0	0	35.550434	380.81372	38.175629	35.318058	52.476162	0	0	21.609356	67.189285	199.57434	275.09048	41.654949	0	15.87979	0	34.682064	592	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of rolapitant. It is a conjugate acid of a rolapitant." }
Clc1cc2c(n(cc2C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cc(OC)ccc2)C(=O)N(CCCC)C)cc1	BACE_593	1	null	7.522879	628.12903	5.5864	4	3	13	44	0	2	4	100.41	110.114	163.1478	76.283997	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	0	1	1	1	1	1	0	1	0	0	0	0	1	0	3	0	6	0	0	11	2	0	2	7	2	0	0	1	1	0	0	0	0	0	1	1	1	2	1	0	2	0	0	0	0	1	0	12.7639	0	15.5528	0	0	35.684399	1.6883	0	1.9817	10.222	3.5176	0	0	4.8452	5.6667	0	0	0	0	0	3.7966	3.0591	17.556499	35.590698	7.9896	0	35.096001	0	0	0	0	8.0702	0	4.2546	0	2.5921	0	0	3.244	0.8441	0	0.9908	1.4603	1.7588	0	0	4.8452	5.6667	0	0	0	0	0	3.7966	3.0591	17.556499	17.795401	7.9896	0	17.548	0	0	0	0	8.0702	0	224	626.60492	260	584.11108	69	30.342129	1.833333	1.992906	0.181542	7,362	7.782241	38.6348	27	3.274455	0.203163	115,524.8	201.00581	254.78195	97.333336	30,735	50,850.223	59.545456	15	31,472	85,222.664	334.63635	224	4,868	268	69.438797	6.77676	2.423545	1,396	666	15.136364	2.012397	25.025824	14.537569	10.841084	7.472098	4.983784	3.101207	0.568769	0.30931	0.166786	0.090025	0.047921	0.025843	6,521.4941	373.61877	5.740861	1,044	0.92793	10	4.666667	3.888889	2.823889	1.826945	1.32585	0.909793	0.820137	0.552199	0.509752	0.212766	0.071795	0.056361	0.040926	0.026477	0.018415	0.012463	0.011235	0.007564	0.00718	0.458002	40,619	105.68769	201.00581	136.38181	24.916666	34	102	0	72	28	0	54	0	80	37	0	0	4	24	0	6,089.8311	6,117.2778	6,087.3994	8,009.5728	8,526.4883	1.711998	1.705596	1.712437	1.318021	1.24148	20	10	1	1.421053	32.302391	21.375633	19.403559	15.572617	12.457928	9.025252	31.802389	21.086958	18.99531	15.310428	12.238512	8.517236	0.722782	0.448659	0.292236	0.184463	0.117678	0.074063	5.059804	446.79453	37.161797	18.19709	15.412457	15.369013	0.576732	0.332592	0.177969	0.101448	110.11111	0	0	1	3	0	0	0	44	47	21	23	4	2	0.5	2	44	-21	0.477273	-2	0.095238	762.46765	1.780932	760.68671	77.625069	102.43847	97.218269	21.378819	9.047772	18.342506	4.298225	0	35.550434	396.56808	28.171394	35.318058	43.034393	0	0	58.822159	83.637657	210.14308	217.76422	35.014828	0	15.87979	0	34.682064	593	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=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC(C)C)N	BACE_594	1	null	7.522879	389.45361	1.4764	5	0	5	29	0	1	4	102.29	65.084999	111.5717	50.265999	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	0	3	0	1	0	0	9	1	0	2	4	0	1	1	0	0	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	0	13.2318	0	2.5903	0	0	29.3472	2.1834	0	2.2097	7.8465	0	-0.3387	9.4267	0	0	0	0	0	6.5107	17.4559	2.8708	3.5855	0	16.6021	0	0	0	0	0	0	0	0	0	4.4106	0	2.5903	0	0	3.2608	2.1834	0	1.1049	1.9616	0	-0.3387	9.4267	0	0	0	0	0	6.5107	5.8186	2.8708	3.5855	0	16.6021	0	0	0	0	0	0	0	0	0	158	404	192	436	50	20.977865	1.901639	2.061378	0.218333	2,099	5.169951	26.81222	24	2.684341	0.205285	754.4541	118.5668	143.59323	62.5	9,060	14,732	26.252081	11	9,326	24,117	144.75862	94	1,472	114	27.897764	6.387458	2.514176	611	285	9.827586	1.419738	16.64949	9.438878	7.597437	5.017529	3.347117	2.151265	0.57412	0.294965	0.161648	0.076023	0.040327	0.020295	1,657.3334	141.70856	3.321368	900	0.884895	7	4.222222	3.173611	1.736111	1.414167	0.963537	0.618977	0.434414	0.174074	0.107234	0.21875	0.089835	0.063472	0.033387	0.027196	0.021899	0.015097	0.011741	0.006963	0.008936	0.488338	7,996	70.219849	118.5668	87.416779	15.25	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	1,657.3163	1,658.6031	1,657.5148	1,960.5984	2,044.0299	1.949668	1.948259	1.949451	1.671213	1.609084	13	7	0.857143	1.543737	20.595648	13.913558	12.968822	11.10692	8.771689	6.700545	20.595648	13.913558	12.968822	11.10692	8.771689	6.114479	0.710195	0.434799	0.275932	0.168287	0.105683	0.063692	3.829986	273.7338	22.203125	9.24038	7.5712	7.074666	0.590458	0.352883	0.19921	0.114034	65.083336	0	0	2	2	0	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	471.27878	0	471.27878	51.283855	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	183.91614	0	32.578724	28.590353	11.977283	0	46.35144	11.775579	165.72179	118.93403	44.097675	3.271739	7.98017	0	0	594	2-amino-3-methyl-5-[1-(2-methylpropyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organonitrogen heterocyclic compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride." }
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)C)N	BACE_595	1	null	7.522879	403.48019	1.8651	5	0	6	30	0	1	4	102.29	66.584999	116.2495	52.101002	1	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	0	3	0	2	0	0	9	1	0	2	4	0	1	1	0	0	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	0	13.5772	0	5.7527	0	0	29.621	2.4315	0	2.2598	7.9504	0	-0.3174	9.4857	0	0	0	0	0	6.5684	17.615	2.9003	3.667	0	16.7295	0	0	0	0	0	0	0	0	0	4.5257	0	2.8763	0	0	3.2912	2.4315	0	1.1299	1.9876	0	-0.3174	9.4857	0	0	0	0	0	6.5684	5.8717	2.9003	3.667	0	16.7295	0	0	0	0	0	0	0	0	0	162	408	196	440	51	21.671013	1.904762	2.059302	0.214813	2,361	5.427586	27.748547	24	2.834197	0.209404	825.26483	123.27105	151.00406	64.5	10,140	16,198	29.746666	11	10,423	25,948	157.39999	102	1,662	134	28.359169	6.431356	2.513332	667	312	10.4	1.68	17.356596	9.938878	7.927145	5.400871	3.385908	2.304776	0.578553	0.301178	0.165149	0.08061	0.040794	0.021341	1,887.2	156.23254	3.583451	900	0.903534	7	4.444445	2.923611	1.861111	1.365278	1.033832	0.556477	0.427855	0.304707	0.086726	0.212121	0.092593	0.057326	0.035791	0.025283	0.021996	0.013912	0.011259	0.009829	0.004818	0.48011	9,478	72.338486	123.27105	90.416779	15.75	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	1,884.5281	1,885.9573	1,884.748	2,220.6509	2,313.2737	1.89632	1.89496	1.896112	1.627235	1.566928	14	7	1	1.513934	21.302753	14.413558	13.31047	11.454448	8.722171	6.936569	21.302753	14.413558	13.31047	11.454448	8.722171	6.350502	0.710092	0.436774	0.277301	0.170962	0.105086	0.064801	3.93853	283.60831	23.168043	9.868055	8.138409	7.620785	0.588553	0.349986	0.191495	0.113601	66.583336	0	0	2	2	0	0	0	30	33	22	22	4	4	1	1	40	-18	0.733333	-1.636364	0.181818	497.64304	0	497.64304	55.733219	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	205.83102	0	32.578724	28.590353	11.977283	0	46.35144	16.224941	187.63667	118.93403	44.097675	3.271739	7.98017	0	0	595	2-amino-3-methyl-5-[1-(3-methylbutyl)pyrazol-4-yl]-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by a 3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenylnitrilo group, at position 5 of the pyrazine ring, and at position 6 of the pyrazine ring by a p-(dimethylamino)phenyl group. It is a potent P-glycoprotein and is an azamacrocycle. It is a member of pyrazines, a N-arylpiperazine, a N-alkylpiperazine, a member of pyrazines, a primary amino compound and a monocarboxylic acid amide." }
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC	BACE_596	1	null	7.522879	396.39331	2.0565	4	0	4	29	0	1	4	89.400002	76.085999	105.17	47.667	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	0	2	0	1	0	0	8	0	0	2	6	0	1	1	0	0	0	0	0	1	2	1	1	0	1	0	0	2	0	0	0	0	0	0	7.7193	0	2.1855	0	0	21.992399	0	0	1.6553	4.6101	0	-0.7157	9.1337	0	0	0	0	0	6.1178	10.6678	2.6104	3.1385	0	16.0916	0	0	33.473598	0	0	0	0	0	0	3.8597	0	2.1855	0	0	2.749	0	0	0.8276	0.7684	0	-0.7157	9.1337	0	0	0	0	0	6.1178	5.3339	2.6104	3.1385	0	16.0916	0	0	16.736799	0	0	0	0	0	0	160	490	198	486	54	20.690184	1.860963	2.04103	0.219846	2,007	4.94335	26.512619	25	2.593585	0.194511	911.86182	120.83427	142.4015	65	8,658	15,828	23.048752	12	8,878	29,133	138.41379	93	1,317	107	48.540592	6.591932	2.784337	574	268	9.24138	1.231867	15.803504	8.954668	6.665684	5.048459	3.217791	2.132922	0.544948	0.279833	0.138868	0.072121	0.036986	0.018875	1,564.8	133.7966	3.139126	900	0.8395	7	5.111111	3.548611	2.305556	1.476389	1.214875	0.737032	0.403164	0.210015	0.066014	0.21875	0.106481	0.065715	0.042695	0.027341	0.02531	0.01714	0.011199	0.009546	0.006601	0.524178	7,240	71.565559	120.83427	88.396103	16.5	79	27	0	86	0	0	0	0	15	0	0	0	5	0	0	1,557.9286	1,560.0737	1,556.1605	1,902.9841	2,010.5511	2.056459	2.054135	2.05817	1.735207	1.657596	12	6	1	1.606288	20.758783	13.879083	12.802532	11.834092	8.935053	7.152845	20.758783	13.879083	12.802532	11.834092	8.935053	6.566778	0.71582	0.433721	0.266719	0.169058	0.102702	0.063755	3.732625	280.06549	22.089745	8.788465	6.433448	6.694308	0.597026	0.378983	0.206136	0.118923	76.083336	0	0	2	2	0	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	431.99335	0	431.99335	42.385132	36.793522	101.03584	32.765686	18.911983	23.455391	0	0	25.797289	150.84853	0	32.578724	36.923801	29.752501	0	8.579997	47.271969	112.92645	118.93403	25.751898	3.271739	16.002243	0	0	596	2-amino-5-(1-ethylpyrazol-4-yl)-5-[4-fluoro-3-(2-fluoropyridin-3-yl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, fluorine, and 3-aminopropyl groups, respectively. It is a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a cyclooxygenase 2 inhibitor. It is a member of pyrazoles, a member of pyridines, a member of monofluorobenzenes and an aminopyridine." }
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1	BACE_598	1	null	7.522879	384.4025	2.8258	3	0	3	27	0	1	4	99.82	71.418999	98.449203	46.833	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	1	0	0	0	0	1	0	0	0	0	9	0	0	2	6	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	2	0	1	0	0	0	0	3.4643	0	0	0	0	24.5154	0	0	1.5586	4.3844	0	-0.7079	8.9375	0	0	0	0	0	5.9226	4.6166	2.5368	0	0	15.5985	0	0	32.883801	0	2.2194	0	0	0	0	3.4643	0	0	0	0	2.7239	0	0	0.7793	0.7307	0	-0.7079	8.9375	0	0	0	0	0	5.9226	4.6166	2.5368	0	0	15.5985	0	0	16.4419	0	2.2194	0	0	0	0	150	444.44446	186	432	50	19.591572	1.894737	2.065999	0.225926	1,635	4.65812	24.891632	24	2.389173	0.196653	318.58438	109.47936	129.03351	60	7,152	12,802.667	18.92181	11	7,392	23,197	121.11111	83	1,029	84	45.254097	6.491748	2.680587	478	221	8.185185	1.155007	14.187569	8.019674	6.093005	4.612395	2.940983	1.93652	0.525466	0.267322	0.1354	0.069885	0.035866	0.018443	1,264.9333	115.76035	3.036102	900	0.801967	6	4.888889	3.326389	2.010556	1.309722	0.981315	0.608525	0.314468	0.11439	0.029383	0.2	0.108642	0.066528	0.039423	0.026194	0.024533	0.017898	0.010482	0.006729	0.007346	0.500429	5,582	66.169556	109.47936	86.738495	14.944445	30	17	24	52	0	0	0	5	15	0	0	17	5	0	0	1,258.2738	1,270.2733	1,256.5758	1,513.9827	1,586.8329	2.065522	2.048628	2.067565	1.770747	1.706001	10	5	1	1.603018	19.534986	13.447231	12.497554	11.57404	8.667078	7.483994	19.181435	12.947231	11.999662	11.070685	8.358483	6.089875	0.710423	0.431574	0.266659	0.167738	0.101933	0.064104	3.600581	254.68959	20.646908	8.252837	6.178853	6.310947	0.59804	0.379869	0.211568	0.119691	71.416664	0	0	2	2	0	0	0	27	30	22	22	4	4	1	1	40	-18	0.814815	-1.636364	0.181818	375.31247	0	375.31247	25.618038	45.37352	87.718468	25.679268	18.911983	23.455391	0	0	25.797289	122.75853	0	30.791382	36.923801	34.157532	0	8.579997	60.303616	62.670864	96.859406	25.751898	3.271739	16.002243	0	0	598	2-amino-5-[4-fluoro-3-(2-fluoropyridin-3-yl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-difluorophenyl, 1H-imidazol-1-yl, and trifluoromethyl groups, respectively. It is a member of pyrazoles, a member of imidazoles, a carbamate ester, a member of monofluorobenzenes and a substituted aniline." }
Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_599	1	null	7.522879	352.4053	3.1845	3	0	1	26	0	1	4	71.580002	62.168999	98.067802	43.966999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	3	0	2	0	0	6	0	0	2	5	0	2	1	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	13.5038	0	5.1762	0	0	19.561399	0	0	2.5701	8.266501	0	1.6892	9.4747	0	0	0	0	0	6.752	5.0188	2.9971	0	0	16.695299	0	0	16.758301	0	0	0	0	0	0	4.5013	0	2.5881	0	0	3.2602	0	0	1.285	1.6533	0	0.8446	9.4747	0	0	0	0	0	6.752	5.0188	2.9971	0	0	16.695299	0	0	16.758301	0	0	0	0	0	0	150	378	185	391	50	18.492958	1.835294	2.036571	0.23254	1,470	4.523077	24.056427	26	2.410986	0.199645	944.4173	104.67778	122.44058	56.5	6,441	10,723	18.775148	12	6,624	17,930	113.07692	78	912	82	33.661987	6.166176	2.287092	458	212	8.153846	1.165681	15.083519	8.612817	7.925911	5.336421	4.140798	2.708484	0.580135	0.296994	0.172302	0.083382	0.047055	0.025313	1,031.0571	97.795052	2.593489	1,050	0.890981	8	4.666667	3.798611	2.365	1.518056	0.860499	0.493091	0.430359	0.129066	0.049383	0.275862	0.101449	0.075972	0.049271	0.033735	0.024586	0.01761	0.017932	0.008067	0.012346	0.604483	4,945	64.228279	104.67778	76.59079	13.75	30	17	0	26	0	0	0	0	8	0	0	0	0	0	0	1,187.1846	1,188.2354	1,186.4122	1,366.817	1,421.0927	1.993275	1.991821	1.994193	1.769768	1.714266	10	5	1	1.611809	18.689871	12.233618	12.472778	10.473298	8.890039	6.596656	18.689871	12.233618	12.472778	10.473298	8.890039	6.396672	0.718841	0.421849	0.271147	0.163645	0.101023	0.062712	3.481538	245.60454	19.265984	6.773353	5.272167	5.01905	0.614469	0.36831	0.204409	0.119521	62.166668	0	0	1	3	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	412.11942	0	412.11942	54.84317	29.815197	66.194153	10.921895	18.911983	17.775217	0	0	8.022072	205.63573	0	30.791382	19.148586	18.222477	0	37.771442	34.339153	167.6427	64.572937	20.071724	3.556777	16.002243	0	0	599	2'-amino-6-(2-fluoropyridin-3-yl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-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 positions 3 and 6 by (2-aminoethyl)(methyl)amino and trimethylamino groups respectively. It is a beta-lactam, an azabicycloalkane, an tertiary amino compound and a primary amino compound." }
Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_600	1	null	7.522879	368.85989	3.2594	3	0	1	26	0	1	4	71.580002	58.279999	101.6415	46.028	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	0	3	0	2	0	0	6	0	0	2	5	0	2	1	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	0	13.6395	0	5.3215	0	0	20.2801	0	0	2.6993	10.5684	0	1.8424	9.520001	0	0	0	0	0	6.8247	5.6045	3.0536	0	0	16.751801	0	0	0	0	0	0	0	7.4341	0	4.5465	0	2.6607	0	0	3.38	0	0	1.3496	2.1137	0	0.9212	9.520001	0	0	0	0	0	6.8247	5.6045	3.0536	0	0	16.751801	0	0	0	0	0	0	0	7.4341	0	150	329.60495	184	363.11111	49	18.492958	1.835294	2.036571	0.23254	1,489	4.581539	24.12837	26	2.420278	0.202902	911.41211	104.20873	122.75436	55.333332	6,522	9,898.8887	19.27219	12	6,712	15,135.333	114.53846	79	924	84	27.006903	6.14287	2.196498	460	213	8.192308	1.207101	15.083519	8.596768	7.975973	5.304537	4.12119	2.706996	0.580135	0.29644	0.173391	0.084199	0.04737	0.025299	1,040.5571	98.696114	2.648183	1,050	0.889321	8.5	4.444445	3.548611	2.445	1.545833	0.718458	0.567744	0.316972	0.249383	0.049383	0.293103	0.096618	0.072421	0.052021	0.034352	0.020527	0.021836	0.013207	0.015586	0.006173	0.619673	5,093	63.962914	104.20873	78.845047	12.916667	30	17	0	0	30	0	0	0	0	9	0	0	0	0	0	1,191.6747	1,203.1615	1,191.4098	1,342.3291	1,374.6149	1.983999	1.970484	1.984284	1.790482	1.753394	10	5	1	1.592437	19.189871	12.505456	12.987288	10.595786	9.046676	6.818121	18.689871	12.216782	12.57904	10.333597	8.79324	6.40406	0.718841	0.421268	0.273457	0.164025	0.101072	0.062785	3.498941	244.37987	19.758524	7.054617	5.735649	5.361108	0.614973	0.361298	0.20041	0.120728	58.277779	0	0	1	3	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	417.48807	0	417.48807	54.84317	21.235199	76.956314	21.84379	18.911983	1.91697	0	0	0	221.78065	0	40.23315	9.706819	0.447259	0	64.67852	25.759155	178.56459	66.489906	20.071724	3.556777	7.98017	0	0	600	2'-amino-6-(5-chloropyridin-3-yl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and cyclohexyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound." }
Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC(F)F)cc1	BACE_601	1	null	7.52	487.42459	4.6991	4	0	5	35	0	1	5	76.099998	100.669	117.2673	54.341999	0	0	1	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	2	0	0	11	1	0	2	6	0	2	1	0	0	0	0	0	2	1	1	0	0	0	1	0	5	0	0	0	0	0	0	0	0	1.0922	0	0	32.1656	-2.3658	0	2.1152	6.7299	0	-2.9155	9.2781	0	0	0	0	0	12.2109	4.8695	2.4546	0	0	0	5.9629	0	81.5205	0	0	0	0	0	0	0	0	0.5461	0	0	2.9241	-2.3658	0	1.0576	1.1216	0	-1.4577	9.2781	0	0	0	0	0	6.1054	4.8695	2.4546	0	0	0	5.9629	0	16.3041	0	0	0	0	0	0	196	666	238	593	64	25.542213	1.909091	2.074619	0.197866	3,443	5.786555	31.275181	31	2.853069	0.189615	2,043.8618	157.71779	183.99211	81	14,933	29,960	37.248981	14	15,618	62,278	196.74286	125	2,511	167	69.053001	6.418229	4.365708	800	370	10.571428	1.64898	18.006693	10.519362	8.087802	5.83537	4.258207	2.648178	0.514477	0.269727	0.137081	0.072042	0.03802	0.01919	2,560.5977	240.67857	3.165075	6,264	0.809182	9.5	5.333334	3.986111	2.623889	1.660556	1.369841	0.999185	0.651581	0.515949	0.317621	0.24359	0.090395	0.062283	0.039163	0.02442	0.023218	0.017227	0.011431	0.010749	0.009926	0.522476	14,450	89.273079	157.71779	107.18872	21	47	39	0	186	0	0	0	0	35	0	0	0	100	0	0	2,673.762	2,678.6462	2,668.2412	3,504.8906	3,753.7563	1.79758	1.794994	1.800145	1.432621	1.353998	14	7	1	1.407607	24.794317	16.693144	16.367544	13.203747	11.520336	8.659865	24.794317	16.693144	16.367544	13.203747	11.520336	8.459881	0.708409	0.428029	0.277416	0.163009	0.10286	0.063608	4.236943	367.59641	26.318464	10.461506	8.348844	7.866593	0.598658	0.34511	0.196208	0.117049	100.66666	0	0	1	4	0	0	0	35	39	27	29	5	3	0.6	1.666667	55	-26	0.771429	-1.925926	0.111111	483.24554	0	483.24554	26.223045	79.693512	58.573189	19.400335	64.655746	22.840405	36.036945	0	8.022072	167.80029	0	32.311829	55.185532	54.259418	0	42.899986	50.148827	34.793106	151.82516	44.830635	3.271739	8.022072	-1.273525	6.970751	601	8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(2-fluoropyridin-3-yl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-amino-5-(trifluoromethyl)phenyl, trifluoromethyl and 4-amino-2-methoxyphenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic amine, a secondary amino compound, a tertiary amino compound and a member of (trifluoromethyl)benzenes." }
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1	BACE_603	1	null	7.508638	721.83301	3.8188	6	3	15	51	1	3	5	142.52	127.42	190.14799	88.413002	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	1	0	1	0	1	1	1	0	1	0	0	0	1	0	0	2	0	8	0	0	15	2	0	2	9	0	0	0	1	1	0	0	0	1	0	1	0	1	3	2	0	2	0	0	0	1	0	0	7.9114	0	17.939301	0	0	51.707001	1.7305	0	3.0054	15.4901	0	0	0	4.8934	5.8528	0	0	0	6.5731	0	3.3199	0	17.9025	53.696201	16.3678	0	35.728901	0	0	0	-2.8008	0	0	3.9557	0	2.2424	0	0	3.4471	0.8653	0	1.5027	1.7211	0	0	0	4.8934	5.8528	0	0	0	6.5731	0	3.3199	0	17.9025	17.898701	8.1839	0	17.864401	0	0	0	-2.8008	0	0	262	741.02368	301	622.9231	79	36.174988	1.894737	2.032595	0.166263	11,068	8.680784	43.551376	32	3.418784	0.194831	76,185.016	246.40419	308.55566	111.66666	47,060	78,091.234	78.70665	16	49,341	135,151.08	434.03922	292	7,244	339	85.232697	6.995187	5.440116	1,817	853	16.725491	2.251442	28.895077	17.342743	13.245456	9.276076	6.50088	3.570949	0.56657	0.315323	0.174282	0.098682	0.055092	0.030008	9,790.333	642.0993	6.245069	7,776	0.945968	12	5.333334	3.75	2.613333	2.125	1.670204	0.866319	0.941547	0.6975	0.607693	0.218182	0.070175	0.047468	0.034386	0.027244	0.019421	0.00952	0.010822	0.007665	0.006397	0.444883	67,241	124.76579	246.40419	163.09299	28.777779	39	164	23	74	0	0	141	39	134	0	0	24	4	0	0	8,849.4316	8,997.8467	8,847.6885	12,300.516	13,080.213	1.545841	1.520138	1.545993	1.127252	1.063336	22	11	1	1.241496	36.631893	25.321486	23.752447	18.816164	15.528877	9.879354	36.381893	24.500372	22.447762	17.713701	14.512396	9.256228	0.71337	0.445461	0.295365	0.188444	0.122986	0.077783	5.647719	547.94519	42.523411	21.058912	18.715631	17.55876	0.580019	0.329226	0.171754	0.091903	126.97222	0	0	0	5	0	0	0	51	55	30	30	5	5	1	1	55	-25	0.588235	-1.666667	0.166667	853.95837	1.780932	852.17743	73.939156	145.56862	119.10977	9.751966	24.517574	21.1099	0	0	35.550434	424.41095	28.171394	17.938335	54.112717	33.175568	11.863713	60.059982	88.436226	193.78992	284.06973	41.797222	0	15.87979	0	24.663788	603	None	{ "generated_text": "The molecule is a sulfonamide incorporating a tetrahydrofuran ring and a member of piperidines. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. It has a role as an EC 3.4.13.19 (membrane dipeptidase) inhibitor, an antibacterial agent and an apoptosis inducer. It is a sulfonamide, a member of piperidines, a tertiary alcohol and a tetrahydrofuran." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1	BACE_605	1	null	7.508638	525.60852	-0.5844	5	5	10	37	0	7	3	135.58	100.25	130.2972	55.991001	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	1	0	1	1	0	0	1	0	0	0	0	0	0	4	0	6	0	0	3	6	0	3	3	0	1	0	1	2	0	0	0	0	0	1	0	2	3	0	0	2	0	0	0	0	0	0	18.193501	0	15.1596	0	0	8.0554	7.65	0	4.3448	2.6436	0	0.6806	0	4.7623	11.9627	0	0	0	0	0	3.9608	0	33.668098	54.783798	0	0	35.2131	0	0	0	0	0	0	4.5484	0	2.5266	0	0	2.6851	1.275	0	1.4483	0.8812	0	0.6806	0	4.7623	5.9813	0	0	0	0	0	3.9608	0	16.834	18.261299	0	0	17.606501	0	0	0	0	0	0	192	543	227	470	61	23.986021	1.714286	1.912231	0.204184	4,375	6.569069	33.219574	25	2.835608	0.203914	273,885.28	161.2282	201.56873	84	17,984	31,114	37.850986	15	17,963	53,188	236.48648	165	2,645	142	78.052971	6.505798	2.451396	875	425	11.486486	1.690285	21.838457	12.921248	10.498634	7.900897	4.981987	3.554102	0.590229	0.331314	0.184187	0.106769	0.057264	0.034506	3,911.8	178.87006	5.251825	150	0.993942	11	5.555556	4.354167	2.793333	1.789167	1.040816	0.979238	0.621835	0.54284	0.404246	0.282051	0.097466	0.07138	0.043646	0.028858	0.017945	0.016053	0.010721	0.010644	0.008788	0.578764	20,631	88.630775	161.2282	110.63126	22.5	33	114	0	70	0	0	80	0	100	0	0	0	4	0	0	3,887.5952	3,893.5088	3,885.8457	5,130.5889	5,479.2798	1.933527	1.930699	1.934058	1.473743	1.38281	14	7	1	1.726125	27.490835	17.371954	16.520416	13.256485	10.09134	7.460123	27.490835	17.371954	16.520416	13.256485	10.09134	6.818297	0.742996	0.445435	0.289832	0.179142	0.115992	0.073315	4.32945	357.58264	31.410538	13.493896	11.113355	11.45542	0.594723	0.350538	0.188654	0.101812	100.25	0	0	2	1	0	0	0	37	39	16	16	3	3	1	1	29	-13	0.432432	-1.625	0.1875	692.41675	1.780932	690.6358	89.501717	53.480595	138.86769	0	2.646255	11.360349	0	0	35.550434	361.00974	35.057926	60.594009	43.034393	0	0	25.06081	37.318661	293.09503	98.351089	34.923889	7.98017	32.336994	0	24.663788	605	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." }
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1	BACE_606	1	null	7.508638	362.78589	1.7018	4	1	3	25	0	1	3	89.599998	65.029999	90.693802	41.842999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	1	0	2	0	0	6	0	0	2	5	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	1	0	3.9683	0	3.2871	0	0	16.194599	0	0	1.9151	5.5973	0	0.1795	9.0919	0	4.3358	0	0	0	6.4158	5.1146	0	0	0	14.5486	7.987	0	17.452299	0	0	0	0	6.8107	0	3.9683	0	1.6436	0	0	2.6991	0	0	0.9575	1.1195	0	0.1795	9.0919	0	4.3358	0	0	0	6.4158	5.1146	0	0	0	14.5486	7.987	0	17.452299	0	0	0	0	6.8107	0	132	387.60495	154	368.11111	40	17.394346	1.840491	2.00526	0.239771	1,558	5.193333	24.152281	19	2.732879	0.244268	288.13885	91.406586	120.16141	55.833332	6,667	11,589.556	20.0256	9	6,789	20,108.334	124.64	90	866	97	38.538746	6.325887	2.202702	540	255	10.2	1.488	13.422518	7.521633	5.880201	3.787928	2.594844	1.283485	0.536901	0.278579	0.150774	0.077305	0.041852	0.021041	1,240.3334	82.913193	4.235058	216	0.835737	7	3.777778	2.25	1.626667	0.888889	0.527347	0.432292	0.271101	0.134375	0.152535	0.259259	0.096866	0.05625	0.045185	0.027778	0.018184	0.017292	0.012323	0.006719	0.010895	0.539856	6,149	56.208687	91.406586	78.375725	14.166667	35	42	0	23	33	0	8	0	12	18	0	0	0	11	0	1,195.1848	1,207.5492	1,194.262	1,627.4515	1,738.016	2.02763	2.012603	2.02874	1.516964	1.424488	13	7	0.857143	1.563693	18.526733	12.159504	11.759596	9.318213	7.525636	4.803903	18.026733	11.87083	11.351348	9.029537	7.35897	4.589827	0.721069	0.43966	0.29106	0.184276	0.118693	0.075243	3.597837	205.46854	20.139584	8.604634	7.499287	6.93175	0.594762	0.340217	0.175736	0.096418	65.027779	0	0	0	3	0	0	0	25	27	18	18	3	3	1	1	33	-15	0.72	-1.666667	0.166667	389.16992	0	389.16992	43.069584	37.363598	93.285645	10.921895	12.353073	12.281507	4.699446	0	17.775217	157.41995	10.004236	40.498199	33.738289	0	0	26.907076	53.205711	51.12484	123.70919	42.290913	0	0	7.691464	0	606	N-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-dimethylpyrrolidin-1-yl, methyl, and p-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound, an aromatic amine and a monocarboxylic acid amide." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)Cc1ccccc1)C	BACE_608	1	null	7.49485	603.62439	2.1443	3	3	11	41	1	3	4	116.63	122.252	139.55051	63.458	1	0	1	0	0	1	1	0	1	1	1	1	0	1	1	0	0	0	0	0	1	1	1	1	0	0	1	0	0	0	1	0	0	2	0	6	0	0	8	2	0	1	4	2	2	0	1	1	0	0	0	0	0	1	1	1	3	0	0	5	0	0	0	1	0	0	8.2352	0	9.8499	0	0	28.507999	1.1038	0	0.8222	8.1775	4.26	-9.2689	0	3.3521	5.5359	0	0	0	0	0	2.9751	3.8608	16.9252	51.379299	0	0	79.811897	0	0	0	-2.8846	0	0	4.1176	0	1.6417	0	0	3.5635	0.5519	0	0.8222	2.0444	2.13	-4.6345	0	3.3521	5.5359	0	0	0	0	0	2.9751	3.8608	16.9252	17.1264	0	0	15.9624	0	0	0	-2.8846	0	0	222	713.02368	264	542.9231	75	27.333973	1.75089	1.947764	0.191271	5,812	7.087805	36.150021	32	2.889419	0.198807	820,757.88	188.51347	230.78198	94.166664	24,360	45,784.383	45.645451	17	24,874	86,369.461	283.51221	197	3,547	186	95.73848	6.535178	6.969382	1,063	505	12.317073	1.870315	22.756809	13.646494	10.906992	7.971662	5.272688	3.727512	0.555044	0.310148	0.162791	0.092694	0.052727	0.028673	4,994.7822	306.36816	5.545592	1,140	0.930443	12	6.888889	3.604167	3.105556	2.031389	1.560045	0.817744	0.748299	0.823133	0.575868	0.272727	0.102819	0.048056	0.046352	0.030779	0.023637	0.012777	0.012683	0.012664	0.008469	0.562493	29,482	101.88086	188.51347	131.05067	25.527779	36	92	22	182	0	0	41	17	227	0	0	68	26	0	0	4,745.7617	4,857.3931	4,739.5708	6,441.7915	6,813.6343	1.786533	1.747977	1.788051	1.344899	1.277988	15	8	0.875	1.461302	30.414562	19.963112	20.679747	16.706781	11.516368	9.374433	30.164562	19.141996	19.332785	15.589075	10.744491	8.340549	0.735721	0.435045	0.288549	0.181268	0.107445	0.066724	4.634557	424.4621	34.086178	13.682879	10.376393	11.375537	0.609785	0.355465	0.159907	0.093487	121.80556	0	0	1	2	1	0	0	41	44	19	24	4	-1	-0.25	-4	49	-25	0.463415	-2.631579	-0.052632	667.08478	13.409775	653.67505	62.846691	76.928642	113.07536	21.277214	60.71463	0	36.036945	0	0	296.20532	18.118513	17.938335	6.779002	123.26793	0	42.899986	41.086876	203.66588	148.16718	17.708305	6.461371	15.87979	0	25.111656	608	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of oxetanocin A. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxetanocin A." }
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)C)c1ccccc1)C	BACE_609	1	null	7.49485	566.77448	5.0341	3	3	15	40	0	4	3	111.7	91.584	159.6261	74.237	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	1	0	0	4	0	5	0	0	14	4	0	1	4	0	0	0	1	1	0	0	0	0	0	1	0	1	3	0	0	0	0	0	0	1	0	0	19.492201	0	16.9737	0	0	51.177502	8.4607	0	1.2408	8.5244	0	0	0	5.7015	6.1499	0	0	0	0	0	2.9163	0	18.295099	51.5201	0	0	0	0	0	0	-2.9121	0	0	4.873	0	3.3947	0	0	3.6555	2.1152	0	1.2408	2.1311	0	0	0	5.7015	6.1499	0	0	0	0	0	2.9163	0	18.295099	17.173401	0	0	0	0	0	0	-2.9121	0	0	198	449.02368	223	384.76923	58	26.928509	1.811321	1.960526	0.192705	5,914	7.582051	36.067688	22	3.247731	0.219893	30,148.209	172.25432	226.68764	84.166664	24,325	35,560.77	52.07	12	24,492	51,432.617	295.70001	204	3,668	244	49.212425	6.462719	5.426187	1,205	584	14.6	2.2	24.331469	14.735144	11.694001	7.362587	5.140276	2.913246	0.608287	0.350837	0.205158	0.109889	0.061194	0.034273	5,393.8335	228.5831	6.217085	216	1.05251	9	4.222222	3.125	2.164444	1.604167	1.196735	0.598958	0.538927	0.47375	0.338741	0.214286	0.074074	0.053879	0.03491	0.023943	0.018411	0.010327	0.00998	0.008614	0.006273	0.448424	32,375	92.567627	172.25432	126.68252	21.527779	18	67	17	0	0	0	41	17	0	0	0	0	0	0	0	4,923.8022	5,035.2305	4,924.5161	6,299.3306	6,531.3521	1.924119	1.884112	1.92383	1.50138	1.444401	19	10	0.9	1.601419	29.372746	19.93507	19.023705	13.39464	11.152154	7.248099	29.122746	19.040733	17.674025	12.658937	10.286027	6.63895	0.728069	0.453351	0.310071	0.188939	0.122453	0.078105	4.798217	375.92001	34.984154	17.708544	16.242056	15.487961	0.57631	0.309178	0.161842	0.090175	91.138885	0	0	0	3	0	0	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	761.43616	1.780932	759.65521	73.075661	136.98862	102.3132	0	4.126243	9.368727	0	0	0	435.56369	18.41943	17.938335	6.779002	33.795429	-0.87756	102.28078	67.508011	253.395	203.94582	17.478146	0.230159	15.87979	0	24.663788	609	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of RS 39604. It is an ammonium ion derivative and an organic cation." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_611	1	null	7.49485	610.71118	2.9444	5	3	16	44	0	4	4	104.71	108.168	162.3045	74.473	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	0	2	0	8	0	0	12	4	0	2	6	0	0	0	1	1	0	0	0	0	0	1	0	1	2	2	0	2	0	0	0	0	0	0	7.7709	0	20.2479	0	0	42.935799	4.6854	0	3.2096	10.6601	0	0	0	5.0032	6.3078	0	0	0	0	0	4.0858	0	18.124701	38.208302	16.805401	0	35.878601	0	0	0	0	0	0	3.8854	0	2.531	0	0	3.578	1.1713	0	1.6048	1.7767	0	0	0	5.0032	6.3078	0	0	0	0	0	4.0858	0	18.124701	19.1042	8.4027	0	17.939301	0	0	0	0	0	0	220	623	252	545	65	30.917492	1.885714	2.019137	0.179845	7,319	7.736786	38.634777	25	3.206941	0.200203	12,186.496	199.21008	254.54808	97.5	30,760	51,502	58.303719	13	31,752	88,326	332.68182	219	5,002	268	69.256943	6.946758	2.405797	1,294	615	13.977273	1.981405	25.255157	14.9836	11.256925	8.039203	5.476043	3.4316	0.573981	0.3188	0.178681	0.101762	0.057643	0.034316	6,658.2334	381.45261	5.531751	1,080	0.9564	9	4.222222	3.319444	2.196667	1.625556	1.142857	0.895018	0.766471	0.510949	0.453935	0.191489	0.067019	0.051068	0.034323	0.02463	0.016097	0.011188	0.009581	0.006636	0.005973	0.412031	39,529	104.23286	199.21008	134.82581	25.25	14	87	0	46	0	0	88	0	104	0	0	0	4	0	0	6,378.8096	6,386.7988	6,376.9526	8,235.2363	8,737.209	1.61745	1.61549	1.617736	1.26577	1.195948	18	9	1	1.420655	31.476116	21.265591	18.601654	14.995109	12.050451	7.912967	31.476116	21.265591	18.601654	14.995109	12.050451	7.610217	0.715366	0.452459	0.295264	0.189812	0.126847	0.080108	5.137099	439.51077	36.713715	19.023184	17.035107	15.872993	0.568885	0.328939	0.177824	0.094555	108.16666	0	0	1	3	0	0	0	44	47	23	23	4	4	1	1	42	-19	0.522727	-1.652174	0.173913	786.06348	1.780932	784.28259	78.029739	119.59846	104.72923	9.751966	7.938765	16.425537	0	0	35.550434	414.03937	38.175629	42.655674	36.25539	0	0	60.059982	56.83987	175.1692	293.08047	35.014828	0	24.148668	0	24.663788	611	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." }
S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_612	1	null	7.49485	591.67828	3.168	4	3	12	40	1	5	3	123.84	112.751	144.27119	63.681999	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	1	1	1	0	1	0	0	0	1	0	0	4	0	6	0	0	6	4	0	0	6	0	2	1	1	0	0	0	0	0	0	0	0	1	2	2	0	4	0	0	0	1	0	0	18.970301	0	10.8905	0	0	22.990801	2.3202	0	0	9.8708	0	-2.2936	9.3246	4.9361	0	0	0	0	0	0	0	0	17.7407	35.725498	15.8011	0	69.776001	0	0	0	-2.5478	0	0	4.7426	0	1.8151	0	0	3.8318	0.58	0	0	1.6451	0	-1.1468	9.3246	4.9361	0	0	0	0	0	0	0	0	17.7407	17.8627	7.9005	0	17.444	0	0	0	-2.5478	0	0	210	629.02368	241	468.46155	64	25.542213	1.696113	1.893743	0.197866	5,853	7.503846	35.916187	28	3.249582	0.219697	1,237,609.5	175.90556	226.35368	90.666664	23,905	41,588.848	50.814999	16	23,844	70,518.461	292.64999	207	3,426	210	89.67289	6.646171	6.040012	1,205	588	14.7	2.35	23.470015	13.867528	12.171132	7.711663	5.55172	3.55673	0.58675	0.330179	0.193193	0.105639	0.061686	0.035567	5,017.1665	212.62048	6.291355	216	0.990538	13.5	5.555556	3.9375	3.16	2	1.365714	1.060764	0.842782	0.6125	0.45026	0.321429	0.088183	0.061523	0.051803	0.03125	0.020693	0.016574	0.014531	0.011343	0.009005	0.617329	32,292	95.27433	175.90556	126.77122	24.777779	9	65	11	62	0	0	70	23	151	0	0	37	27	0	0	4,843.5342	4,949.4893	4,838.9502	6,633.6318	6,986.8267	1.955237	1.909397	1.956579	1.462149	1.398628	19	10	0.9	1.622199	30.130104	19.350721	20.521391	14.221297	11.338008	8.61106	29.880104	18.497169	19.235161	13.406523	10.307978	7.685516	0.747003	0.440409	0.30532	0.183651	0.114533	0.076855	4.611596	388.44757	34.751499	14.364024	13.211417	12.479283	0.60506	0.32397	0.155321	0.093154	112.30556	0	0	0	3	0	0	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	720.43549	1.780932	718.6546	74.147835	71.510376	96.723503	9.751966	61.994183	15.429726	0	0	17.775217	373.10269	38.175629	12.853045	51.570648	54.055416	0	56.657166	37.954151	194.35304	202.76335	36.498634	0.980913	8.188327	0	26.385181	612	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of (R)-citalopram. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+)." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#C)ccc1F)N	BACE_613	1	null	7.49485	388.3432	3.5942	4	2	4	28	0	1	3	89.599998	83.168999	89.4272	42.035	1	0	1	1	0	1	0	1	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	0	1	0	1	1	0	6	0	1	2	5	0	2	1	0	1	0	0	0	1	1	0	0	0	1	1	0	3	0	0	0	0	0	0	3.0996	0	0.1676	6	0	14.9231	0	3.2605	0.6486	3.7541	0	-4.1457	8.4041	0	4.0825	0	0	0	5.2319	5.1131	0	0	0	14.5501	6.3835	0	52.364201	0	0	0	0	0	0	3.0996	0	0.1676	6	0	2.4872	0	3.2605	0.3243	0.7508	0	-2.0729	8.4041	0	4.0825	0	0	0	5.2319	5.1131	0	0	0	14.5501	6.3835	0	17.4547	0	0	0	0	0	0	150	522	179	469	50	18.780642	1.768421	1.955679	0.230752	2,088	5.523809	26.493401	22	2.879706	0.232202	3,133.4402	109.15054	139.5795	64.5	8,791	17,517	23.857143	11	8,852	34,638	149.14285	108	1,152	130	59.78046	6.454971	4.771873	650	310	11.071428	1.647959	14.670726	8.061186	6.24058	4.358815	2.681582	1.4343	0.523955	0.268706	0.13868	0.073878	0.037244	0.018627	1,677	100.49665	4.509882	216	0.806119	8.5	5.333334	2.875	2.448889	1.159722	0.68898	0.526042	0.369866	0.214375	0.185695	0.283333	0.118519	0.0575	0.055657	0.028286	0.020264	0.018139	0.013699	0.008245	0.009285	0.603642	8,748	65.238152	109.15054	84.336578	17.25	35	42	0	69	0	0	9	0	35	0	0	0	12	0	0	1,621.8512	1,625.0504	1,619.3242	2,168.1885	2,333.0879	2.080836	2.077171	2.083273	1.586296	1.483241	14	7	1	1.623318	20.526733	13.158834	12.814217	10.682107	8.043243	5.66658	20.526733	13.158834	12.814217	10.682107	8.043243	5.66658	0.733098	0.438628	0.28476	0.181053	0.111712	0.073592	3.72865	245.61736	22.507435	8.902972	6.668463	7.156538	0.603656	0.361447	0.176708	0.099771	83.166664	0	0	0	3	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	414.97787	14.038015	400.93988	36.517349	37.363598	75.941307	19.400335	13.820427	10.364537	40.736389	14.038015	17.775217	149.02071	9.751966	30.791382	79.482048	0	14.038015	0	53.205711	83.255875	86.487823	47.324482	-5.536391	9.75903	7.691464	-1.273525	613	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-ethynylpyridine-2-carboxamide	{ "generated_text": "The molecule is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-cyano-4-(trifluoromethyl)phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of monofluorobenzenes and an aminopyridine." }
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C[NH+](C1)C)C	BACE_614	1	null	7.49485	358.84521	0.2052	3	1	3	25	0	2	3	84.809998	57.529999	95.355003	44.869999	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	2	0	2	0	0	7	0	0	2	4	0	1	1	0	1	0	0	1	1	1	0	0	0	1	0	0	0	0	0	0	0	1	0	9.4233	0	5.4415	0	0	22.7959	0	0	2.8602	6.9573	0	1.0275	9.9339	0	4.7216	0	0	3	7.2395	5.3221	0	0	0	14.9829	0	0	0	0	0	0	0	6.9609	0	4.7117	0	2.7208	0	0	3.2566	0	0	1.4301	1.7393	0	1.0275	9.9339	0	4.7216	0	0	3	7.2395	5.3221	0	0	0	14.9829	0	0	0	0	0	0	0	6.9609	0	132	312.60495	153	329.11111	39	17.394346	1.840491	2.00526	0.239771	1,582	5.273334	24.220947	19	2.75908	0.248775	316.60703	90.932755	120.55637	53.833332	6,768	10,489.111	20.2624	9	6,897	16,169.111	126.56	92	864	97	24.446938	5.328539	1.950581	544	257	10.28	1.5712	14.213655	8.04574	6.584241	4.221628	3.159156	1.492946	0.568546	0.29799	0.168827	0.087951	0.050954	0.025304	1,262.6666	84.40612	4.42684	216	0.893971	7.5	3.333333	2.25	1.626667	0.805556	0.470204	0.397569	0.24641	0.164375	0.156719	0.277778	0.08547	0.057692	0.045185	0.025986	0.016793	0.015903	0.011734	0.008219	0.010448	0.544759	6,361	55.9571	90.932755	77.105606	13.166667	56	29	0	0	45	0	0	0	0	6	0	0	0	0	0	1,234.7563	1,246.8164	1,234.6556	1,611.0739	1,706.1104	1.961723	1.947971	1.961727	1.519077	1.435588	13	7	0.857143	1.537207	18.526733	12.142668	11.879066	9.06174	7.740163	4.590468	18.026733	11.853992	11.470817	8.773065	7.573497	4.376392	0.721069	0.439037	0.294124	0.182772	0.122153	0.074176	3.614298	204.25175	20.196867	8.642977	7.921731	6.982442	0.593667	0.333267	0.177616	0.094588	57.527779	0	0	0	3	0	0	0	25	27	18	18	3	3	1	1	33	-15	0.72	-1.666667	0.166667	428.32303	-3.499548	431.82257	51.13596	45.943596	95.613304	10.921895	12.353073	6.601333	4.699446	0	0	201.05443	-3.499548	40.498199	15.963071	0	0	44.06707	47.271969	48.478584	144.35701	71.163322	0	0	7.691464	12.331894	614	None	{ "generated_text": "The molecule is a pyridinium ion obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan." }
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C(F)(F)F)c1cc(ccc1)C(C)(C)C	BACE_615	1	null	7.481486	541.61621	4.8856	2	3	10	38	0	2	3	65.940002	106.251	135.4077	60.400002	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	4	0	6	0	0	7	3	0	1	5	0	3	0	1	1	0	0	0	0	0	0	0	1	1	0	0	5	0	0	0	0	0	0	18.990101	0	14.6229	0	0	25.660299	2.414	0	1.239	9.0434	0	-0.0832	0	5.3675	5.6859	0	0	0	0	0	0	0	17.9862	16.4841	0	0	88.970398	0	0	0	0	0	0	4.7475	0	2.4372	0	0	3.6658	0.8047	0	1.239	1.8087	0	-0.0277	0	5.3675	5.6859	0	0	0	0	0	0	0	17.9862	16.4841	0	0	17.7941	0	0	0	0	0	0	200	593	230	488	61	24.443602	1.707865	1.90266	0.202263	4,733	6.732575	33.992924	27	2.783066	0.202804	292,613.09	166.62325	208.94226	86.5	19,402	35,313	42.526318	15	19,358	63,130	249.10527	169	3,044	158	76.486259	5.726889	5.5043	906	441	11.605263	1.646814	22.338778	13.011912	11.598842	7.625408	5.403991	3.35923	0.587863	0.325298	0.193314	0.108934	0.062837	0.036121	4,117.1665	183.43126	5.254051	216	0.975893	13.5	5.555556	3.375	2.164444	2.3125	1.403265	1.012153	0.883598	0.66375	0.417202	0.3375	0.092593	0.055328	0.036074	0.039195	0.021589	0.015815	0.014727	0.011444	0.00745	0.624264	22,693	90.993248	166.62325	111.49372	23.25	4	14	0	76	0	0	5	0	93	0	0	0	94	0	0	4,176.7681	4,183.0059	4,170.8052	5,129.0244	5,429.8223	1.948164	1.945688	1.950082	1.612764	1.533059	14	7	1	1.729067	28.302753	17.58699	18.353916	12.559791	10.105066	6.654408	28.302753	17.58699	18.353916	12.559791	10.105066	6.654408	0.744809	0.439675	0.305899	0.179426	0.117501	0.071553	4.40895	368.74216	32.223354	13.127468	12.006629	11.131869	0.606631	0.319563	0.154633	0.086716	106.25	0	0	0	3	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	692.3324	23.105251	669.22717	73.935532	46.453693	68.80648	21.32432	61.994183	11.360349	0	0	35.550434	372.90741	18.41943	24.717337	35.550434	54.055416	0	56.657166	36.54715	293.72928	106.80042	23.302103	7.98017	8.188327	0	26.385181	615	None	{ "generated_text": "The molecule is a peptide cation obtained by protonation of the piperidine nitrogen of tert-butylpipecolic acid. It is a conjugate acid of a tert-butylpipecolic acid." }
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_616	1	null	7.481486	594.672	3.876	5	3	13	43	0	2	4	113.3	107.336	157.32291	73.060997	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	1	1	1	1	1	1	0	1	0	0	0	0	0	0	3	0	6	0	0	11	2	0	2	6	2	0	0	1	1	0	0	0	0	1	1	1	1	2	1	0	2	0	0	0	0	0	0	12.7364	0	15.5578	0	0	35.772099	1.718	0	1.9417	8.8529	3.2307	0	0	4.8494	5.6625	0	0	0	0	6.219	3.7584	2.9238	17.5212	35.317699	7.9861	0	35.031399	0	0	0	0	0	0	4.2455	0	2.593	0	0	3.252	0.859	0	0.9709	1.4755	1.6153	0	0	4.8494	5.6625	0	0	0	0	6.219	3.7584	2.9238	17.5212	17.658899	7.9861	0	17.515699	0	0	0	0	0	0	218	635	253	589	67	29.936663	1.856115	2.006118	0.182767	6,989	7.739757	38.008575	26	3.291603	0.207196	32,376.318	193.77663	247.74301	95.5	29,253	49,555	57.928612	14	30,021	85,238	325.06976	217	4,647	263	67.197105	6.680766	2.417589	1,365	650	15.116279	2.036777	24.595072	14.297701	10.554183	7.268829	4.828045	2.974359	0.571978	0.31082	0.167527	0.089739	0.047802	0.026091	6,208.1841	363.66766	5.765099	1,044	0.932459	9	4.444445	3.826389	2.552778	1.580278	1.24585	0.816043	0.746063	0.472199	0.476694	0.195652	0.070547	0.05711	0.038101	0.023944	0.018056	0.011658	0.010813	0.006843	0.007115	0.432723	38,500	102.58803	193.77663	131.29742	24.75	54	133	0	94	0	0	54	0	80	0	0	0	4	0	0	5,799.8096	5,808.4019	5,798.0508	7,682.6392	8,203.4805	1.681762	1.679398	1.682063	1.284797	1.206701	20	10	1	1.399895	30.932146	20.693111	18.361544	14.968009	12.017724	8.403913	30.932146	20.693111	18.361544	14.968009	12.017724	8.166913	0.719352	0.44985	0.291453	0.18479	0.118987	0.074926	5.026902	430.63745	35.731346	17.702934	14.892566	14.710459	0.57309	0.333565	0.18037	0.100589	107.33334	0	0	1	3	0	0	0	43	46	21	22	4	3	0.75	1.333333	41	-19	0.488372	-1.809524	0.142857	747.76917	1.780932	745.98822	77.625069	93.858475	124.06232	32.300713	9.047772	16.425537	0	0	35.550434	358.89886	28.171394	35.318058	52.476162	0	0	31.915081	75.057655	219.14801	213.46599	41.654949	0	15.87979	0	34.682064	616	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." }
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ccncc2)CC12CCC2)CC(C)(C)C	BACE_617	1	null	7.481486	573.74548	2.7996	6	3	12	42	0	3	5	110.18	88.667999	161.5865	73.608002	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	4	0	8	0	0	10	3	0	1	6	0	2	0	1	1	0	0	0	0	2	0	0	1	1	2	0	0	0	0	0	0	0	0	19.717501	0	23.2922	0	0	39.082001	5.1283	0	1.4739	16.7983	0	3.6271	0	5.6072	6.1932	0	0	0	0	13.3645	0	0	18.5865	17.5604	18.202	0	0	0	0	0	0	0	0	4.9294	0	2.9115	0	0	3.9082	1.7094	0	1.4739	2.7997	0	1.8135	0	5.6072	6.1932	0	0	0	0	6.6823	0	0	18.5865	17.5604	9.101	0	0	0	0	0	0	0	0	224	505	260	504	64	30.394243	1.923664	2.061992	0.181386	6,497	7.545877	37.2276	31	3.162586	0.206881	6,061.5791	189.54393	240.04999	90	27,994	41,691	50.095238	14	29,532	64,902	309.38095	215	3,964	222	40.862808	5.600061	2.106722	1,282	593	14.119047	1.93424	25.306143	15.098991	13.210791	7.853579	6.31623	4.03694	0.602527	0.328239	0.200164	0.099412	0.057947	0.03309	5,555.4858	438.97827	6.106078	5,040	0.984717	11	4	3.3125	2.484444	1.375	1.317551	0.871528	0.718821	0.585625	0.433629	0.23913	0.0625	0.051758	0.037643	0.020221	0.02027	0.013008	0.011059	0.008741	0.006472	0.464329	34,977	101.70835	189.54393	125.70734	22	51	114	0	0	0	0	42	0	0	0	0	0	0	0	0	5,651.8633	5,655.6997	5,652.5581	6,726.7798	7,001.3423	1.386453	1.385485	1.386283	1.169034	1.124157	18	9	1	1.211481	29.744066	20.127872	19.260445	13.997616	12.435628	8.744699	29.744066	20.127872	19.260445	13.997616	11.972239	8.744699	0.708192	0.437562	0.291825	0.177185	0.114021	0.071678	5.017623	429.44461	33.365784	16.015625	15.234375	12.723187	0.584325	0.318106	0.175394	0.099589	88.666664	0	1	0	4	0	0	0	42	46	25	27	5	3	0.6	1.666667	51	-24	0.595238	-1.92	0.12	764.54871	1.780932	762.76776	93.216339	64.559669	129.98073	42.517651	11.851419	0	0	0	7.407086	415.01581	38.175629	34.159103	9.441768	0	0	65.23716	49.358528	291.57742	193.05191	35.307796	7.407086	16.168497	0	24.663788	617	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base." }
S1(=O)CC(Cc2cc(OC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_618	1	null	7.481486	449.60181	1.818	2	3	7	31	0	4	3	108.37	72.973	123.883	55.409	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	0	4	0	4	0	0	6	3	0	0	6	0	1	1	1	0	0	0	0	0	0	0	0	1	1	1	0	1	0	0	1	0	0	0	18.784	0	10.287	0	0	24.122801	4.8211	0	0	12.2383	0	1.8545	9.1894	5.1907	0	0	0	0	0	0	0	0	17.487499	17.479	7.8266	0	18.059299	0	0	0.2801	0	0	0	4.696	0	2.5718	0	0	4.0205	1.607	0	0	2.0397	0	1.8545	9.1894	5.1907	0	0	0	0	0	0	0	0	17.487499	17.479	7.8266	0	18.059299	0	0	0.2801	0	0	0	162	377.13223	188	329.63635	50	20.690184	1.763033	1.949212	0.219846	2,950	6.344086	29.205284	22	2.927457	0.240851	8,118.9731	122.00764	162.13939	66.833336	12,305	18,804.182	31.321541	12	12,407	28,454.363	190.32259	137	1,653	114	42.49897	6.12725	2.725817	765	368	11.870968	2.020812	18.820955	10.825627	9.649356	6.19337	4.33318	2.660081	0.607128	0.328049	0.201028	0.104972	0.060183	0.035947	2,444	132.72018	5.442031	216	0.984148	9	4	2.875	2.168889	1.111111	0.712653	0.661458	0.555052	0.2925	0.169268	0.272727	0.083333	0.0575	0.049293	0.0271	0.018273	0.016133	0.014232	0.009141	0.007053	0.547733	14,018	70.912827	122.00764	98.320541	17.111111	9	35	11	11	0	0	20	12	19	0	0	7	0	0	0	2,489.5996	2,531.0803	2,488.8118	3,018.2761	3,119.6042	1.802776	1.7701	1.803161	1.505817	1.46257	15	8	0.875	1.530245	23.047459	15.275661	14.994931	11.698555	9.414983	6.656668	22.758783	14.578737	14.206643	10.993437	8.528357	5.909631	0.734154	0.44178	0.295972	0.186329	0.118449	0.07986	4.053323	271.55246	26.053049	11.244558	9.678012	9.450162	0.597811	0.341906	0.169216	0.092834	72.675926	0	0	0	3	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	580.34265	1.780932	578.56171	69.60817	73.423126	69.821556	9.751966	7.938765	15.429726	0	0	17.775217	316.59412	28.171394	12.853045	34.672932	0	0	56.657166	35.376312	192.23645	154.00906	33.514153	0	8.188327	0	24.663788	618	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1	BACE_621	1	null	7.468521	453.4397	2.6843	4	0	5	33	0	1	5	90.599998	83.168999	114.292	53.717999	0	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	0	0	3	0	0	11	0	0	2	5	0	2	1	0	0	0	0	0	1	2	1	0	0	0	1	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	10.2635	0	0	0	0	0	7.163	11.0583	3.8674	0	0	0	5.3656	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	10.2635	0	0	0	0	0	7.163	5.5291	3.8674	0	0	0	5.3656	0	14.3287	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	6	0	0	0	6	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	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	621	None	{ "generated_text": "The molecule is a guanidinium ion resulting from the protonation of the guanidinyl group of guanadrel. It is a conjugate acid of a guanadrel." }
O=C(NCC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C	BACE_622	1	null	7.468521	401.54379	5.704	2	2	6	30	0	0	4	68.010002	61.168999	123.5429	55.925999	1	0	1	0	0	1	1	0	1	1	1	0	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	8	0	0	8	1	0	1	5	2	0	1	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	4.3652	0	25.024099	0	0	30.2082	2.6337	0	1.7778	12.1676	4.3984	0	9.8956	0	6.0547	0	0	0	0	6.5362	0	0	0	17.014099	0	0	0	0	0	0	0	0	0	4.3652	0	3.128	0	0	3.776	2.6337	0	1.7778	2.4335	2.1992	0	9.8956	0	6.0547	0	0	0	0	6.5362	0	0	0	17.014099	0	0	0	0	0	0	0	0	0	156	328	181	354	46	22.364161	2	2.107436	0.211458	2,855	6.563219	28.881012	21	3.11108	0.260476	89.693924	114.68713	156.82887	62.5	12,501	17,630	33.91111	9	13,271	25,872	190.33333	137	1,600	144	21.18714	5.338181	1.56136	860	395	13.166667	2.111111	17.785818	11.118153	8.563249	6.317291	4.485759	2.381057	0.592861	0.336914	0.190294	0.108919	0.061449	0.031747	2,277.4238	188.53737	5.733207	1,260	1.010741	5.5	3.333333	1.5	1.671111	0.930556	0.566531	0.440972	0.316201	0.196875	0.169166	0.166667	0.074074	0.032609	0.042849	0.024488	0.015737	0.01378	0.01054	0.006789	0.006767	0.387533	14,266	67.845039	114.68713	89.312538	14.75	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	2,358.4941	2,359.5881	2,358.6641	2,616.4941	2,686.4871	1.483049	1.482389	1.482947	1.34428	1.311263	17	9	0.888889	1.214618	20.924074	14.597357	12.991563	10.871225	8.728638	5.820603	20.924074	14.597357	12.991563	10.871225	8.728638	5.820603	0.697469	0.442344	0.288701	0.187435	0.11957	0.077608	4.276166	258.83533	23.168043	11.227654	10.00378	8.670759	0.577024	0.332537	0.173852	0.098457	61.166668	0	0	0	4	0	0	0	30	33	22	23	4	3	0.75	1.333333	43	-20	0.733333	-1.818182	0.136364	527.1225	19.770582	507.3519	48.26519	72.913025	65.467857	19.770582	11.161491	0	4.298225	0	0	305.24609	0	37.570381	9.441768	0	0	56.248074	56.621891	231.73087	90.395477	37.133846	0	7.98017	0	0	622	3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide	{ "generated_text": "The molecule is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a methylamino and a cyclohexyl group, respectively. It has a role as a bacterial metabolite. It is a member of phthalazines, a tertiary amino compound and a substituted aniline." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1	BACE_624	1	null	7.455932	510.6369	1.8916	4	3	12	36	0	6	3	95.480003	89.666	131.78571	56.389	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	0	4	0	8	0	0	3	7	0	2	3	0	0	0	1	1	0	0	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	0	19.5296	0	22.7812	0	0	8.3702	11.7535	0	3.44	2.9595	0	0	0	5.1585	6.2647	0	0	0	0	0	4.1056	0	18.288601	37.3265	10.0085	0	35.5466	0	0	0	0	0	0	4.8824	0	2.8477	0	0	2.7901	1.6791	0	1.72	0.9865	0	0	0	5.1585	6.2647	0	0	0	0	0	4.1056	0	18.288601	18.6633	10.0085	0	17.7733	0	0	0	0	0	0	182	487	210	420	53	23.986021	1.770492	1.946978	0.204184	4,260	6.761905	32.829498	22	3.009079	0.216345	49,758.969	150.65646	195.9716	80.5	17,528	27,962	41.648148	13	17,550	43,838	236.66667	155	2,940	202	64.12632	6.264828	2.377546	957	464	12.888889	1.734568	21.882809	13.273596	10.774009	7.30465	4.797395	3.599236	0.607856	0.349305	0.203283	0.110677	0.063124	0.039122	3,807.8999	178.82733	4.873156	150	1.047916	9	4	3.479167	2.108333	1.511389	0.933107	0.916738	0.547761	0.46284	0.329866	0.236842	0.075472	0.065645	0.038333	0.02748	0.01728	0.015538	0.009444	0.009075	0.007497	0.495109	20,707	83.262611	150.65646	108.26794	21.25	14	57	0	46	0	0	42	0	72	0	0	0	4	0	0	3,815.988	3,820.991	3,814.2634	5,008.0029	5,326.5557	1.836842	1.834522	1.837391	1.413232	1.331844	17	9	0.888889	1.650074	26.405048	17.082626	15.781814	12.258389	9.210306	6.998081	26.405048	17.082626	15.781814	12.258389	9.210306	6.309249	0.733474	0.449543	0.29777	0.185733	0.121188	0.076942	4.435346	332.51288	30.424158	14.319615	13.498592	12.101728	0.581581	0.328084	0.174942	0.097077	89.666664	0	0	2	1	0	0	0	36	38	16	16	3	3	1	1	29	-13	0.444444	-1.625	0.1875	705.06403	1.780932	703.28308	92.602348	42.37849	104.72923	0	2.646255	11.360349	0	0	35.550434	415.79694	28.423664	42.655674	36.25539	0	0	30.917171	46.217384	321.09192	120.26598	30.424416	0	24.148668	0	24.663788	624	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of flecainide. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a flecainide." }
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cccc2F)c1cc(ncc1)C(F)F	BACE_625	1	null	7.454693	449.40302	3.7487	4	0	4	33	0	1	5	77.050003	91.252998	113.8745	55.362999	0	0	0	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	12	1	0	1	9	0	1	1	0	0	0	0	0	1	3	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	31.511	-2.1541	0	0.7948	7.967	0	-0.7177	9.0389	0	0	0	0	0	6.0752	15.2839	0	0	0	0	0	0	66.291397	0	0	0	0	0	0	0	0	0	0	0	2.6259	-2.1541	0	0.7948	0.8852	0	-0.7177	9.0389	0	0	0	0	0	6.0752	5.0946	0	0	0	0	0	0	16.5728	0	0	0	0	0	0	184	598	227	553	63	24.561384	1.950739	2.104935	0.201778	2,770	5.246212	29.432823	29	2.611646	0.180104	605.0694	147.84711	168.37448	74.5	12,144	23,593	28.7236	13	12,772	47,751	167.87878	107	2,009	135	61.651558	6.790884	4.164856	680	312	9.454545	1.289256	16.883615	9.862325	7.461708	5.625851	4.08018	2.537098	0.511625	0.266549	0.135667	0.070323	0.037093	0.018793	2,087.2415	207.42079	2.923586	6,264	0.799648	7	5.111111	3.826389	2.260556	1.729722	1.345397	0.952345	0.523573	0.326566	0.111315	0.189189	0.092929	0.060736	0.034251	0.026208	0.020385	0.015612	0.010471	0.00933	0.005859	0.459113	10,428	84.813736	147.84711	101.06915	18.75	68	0	0	147	0	0	0	0	0	0	0	0	49	0	0	2,140.8572	2,144.0339	2,136.5427	2,510.9248	2,642.719	1.893433	1.891291	1.896154	1.667647	1.603188	12	6	1	1.474754	23.164562	15.913558	14.802642	13.010331	11.256408	8.178219	23.164562	15.913558	14.802642	13.010331	11.256408	7.978234	0.701956	0.430096	0.269139	0.162629	0.102331	0.061371	4.045934	346.11353	24.458721	10.02418	7.143599	7.429656	0.592985	0.364766	0.208578	0.122	91.25	0	0	1	4	0	0	0	33	37	27	28	5	4	0.8	1.25	52	-24	0.818182	-1.777778	0.148148	433.11725	0	433.11725	12.853045	66.831314	98.49704	32.765686	23.915787	24.624142	41.025097	0	35.550434	97.054695	0	32.001633	90.470909	0	0	25.739992	48.192497	39.324596	120.74127	72.348541	0	0	4.2978	0	625	None	{ "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-methylenepiperidin-1-yl groups, respectively. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and sporotrichosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a pyrazole antifungal drug, a member of piperidines, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug." }
FC(F)Oc1cc(ccc1OC(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_626	1	null	7.453457	598.64929	4.3063	6	3	13	42	0	3	4	106.52	112.334	145.0918	64.044998	1	0	1	0	0	1	1	0	1	1	0	1	0	1	1	0	0	0	0	1	0	0	1	1	1	0	1	0	0	0	0	0	0	4	0	7	0	0	5	5	0	1	6	0	2	0	1	1	0	0	0	0	1	0	0	1	1	3	0	4	0	0	0	0	0	0	19.306999	0	20.034	0	0	17.6348	-0.7356	0	1.2635	11.5273	0	3.388	0	5.3443	5.7508	0	0	0	0	7.2915	0	0	18.010799	16.6429	22.1304	0	63.464298	0	0	0	0	0	0	4.8268	0	2.862	0	0	3.527	-0.1471	0	1.2635	1.9212	0	1.694	0	5.3443	5.7508	0	0	0	0	7.2915	0	0	18.010799	16.6429	7.3768	0	15.8661	0	0	0	0	0	0	222	681	255	569	63	28.432585	1.787234	1.967899	0.187539	6,579	7.641115	37.231758	30	3.195774	0.210719	381,041.69	188.5976	240.59338	96.5	27,483	49,420	50.870747	16	28,069	88,128	313.28571	221	3,876	206	73.244919	5.226814	4.591371	1,259	599	14.261905	2.071429	24.339878	14.207291	12.512616	7.12002	5.83641	3.863784	0.579521	0.315718	0.189585	0.094934	0.05506	0.03116	5,635.6523	337.72461	6.411056	840	0.947153	13.5	4	3.5625	3.204444	1.638889	1.661225	0.946181	0.825649	0.70125	0.466687	0.3	0.0625	0.056548	0.046441	0.022762	0.025557	0.014336	0.013317	0.010788	0.007292	0.55225	36,206	100.8194	188.5976	126.62469	25.75	16	100	0	134	0	0	82	0	166	0	0	0	32	0	0	5,642.8989	5,650.1987	5,638.1846	7,416.7183	7,884.2588	1.601303	1.59949	1.602175	1.248361	1.181613	18	9	1	1.381827	30.656126	19.715767	20.027979	12.942073	11.781266	9.066157	30.656126	19.715767	20.027979	12.942073	11.317878	9.066157	0.729908	0.438128	0.303454	0.172561	0.11096	0.073114	4.875006	422.37555	34.634312	15.85328	15.559693	13.073035	0.593452	0.300957	0.168988	0.104052	112.33334	0	1	0	3	0	0	0	42	45	19	21	4	2	0.5	2	40	-19	0.452381	-2	0.105263	746.21997	1.780932	744.43903	83.99115	38.819675	110.92529	40.177792	80.01265	10.130377	0	0	7.407086	374.75595	28.171394	44.221268	9.441768	72.073891	0	39.497169	45.445873	299.93298	84.453911	60.800819	15.387257	8.188327	0	38.605289	626	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." }
Clc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_627	1	null	7.443698	406.8649	3.3814	4	0	4	29	0	1	4	80.809998	67.196999	111.1824	53.022999	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	1	0	2	0	0	0	0	11	0	0	2	6	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	1	0	7.0677	0	0	0	0	35.811298	0	0	1.9725	10.3696	0	-0.485	9.2704	0	0	0	0	0	6.3242	5.683	2.7535	0	0	16.309099	7.3303	0	0	0	0	0	0	7.8398	0	3.5338	0	0	0	0	3.2556	0	0	0.9863	1.7283	0	-0.485	9.2704	0	0	0	0	0	6.3242	5.683	2.7535	0	0	16.309099	7.3303	0	0	0	0	0	0	7.8398	0	158	401.60495	194	429.11111	54	20.977865	1.901639	2.061378	0.218333	2,052	5.054187	26.690245	24	2.667437	0.200024	684.94012	119.77793	142.97787	62.333332	8,881	14,536.667	24.606421	11	9,159	24,179.111	141.51724	92	1,436	116	30.488211	6.396814	2.576425	608	283	9.75862	1.353151	15.964305	8.95561	6.716412	5.084834	3.432865	2.031471	0.550493	0.279863	0.142902	0.074777	0.039458	0.019916	1,571.3334	134.35522	3.146146	1,080	0.839588	6.5	4.888889	3.236111	1.864444	1.5075	1.104581	0.651963	0.361072	0.197191	0.103051	0.203125	0.104019	0.059928	0.035855	0.02899	0.023012	0.015523	0.01062	0.008574	0.008588	0.489645	7,621	70.933144	119.77793	90.470116	14.916667	30	49	0	0	28	0	7	0	0	9	0	0	0	0	0	1,578.4537	1,591.5216	1,578.2283	1,863.6113	1,924.4789	2.024528	2.011812	2.024729	1.760032	1.712382	13	7	0.857143	1.573215	21.095648	14.257074	12.98965	11.985846	9.696193	6.604303	20.595648	13.968399	12.618859	11.632292	9.35275	6.187573	0.710195	0.436512	0.268486	0.171063	0.107503	0.063789	3.788489	276.46378	22.642757	9.524951	6.716252	7.436936	0.590047	0.37388	0.203806	0.112275	67.194443	0	0	1	3	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	442.76074	0	442.76074	38.311676	71.11351	76.956314	31.595757	18.911983	6.982158	0	0	0	198.88934	9.751966	40.23315	9.706819	0.447259	0	69.80706	41.568829	81.683815	158.2382	20.071724	3.271739	7.98017	0	0	627	2-amino-5-(3-chloro-4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazines that is 1,4,7,8-tetrahydropyrazin-2(1H)-one substituted by a cyclohexyl group at position 5, a methoxy group at position 4, a methyl group at position 6 and a phenyl group at position 1. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyrazines, an aromatic ether, a member of cyclohexanones and a tertiary amino compound." }
O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C	BACE_628	1	null	7.443698	472.68469	3.8722	2	1	3	35	0	4	6	49.810001	64.417	139.76469	62.147999	1	0	1	0	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	13	0	0	7	4	0	1	4	0	1	0	1	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	4.5236	0	46.245998	0	0	30.4662	10.6708	0	2.7262	12.7882	0	1.9092	0	5.5454	0	0	0	0	0	7.6618	5.4586	0	0	21.1707	0	0	0	0	0	0	0	0	0	4.5236	0	3.5574	0	0	4.3523	2.6677	0	2.7262	3.197	0	1.9092	0	5.5454	0	0	0	0	0	7.6618	5.4586	0	0	21.1707	0	0	0	0	0	0	0	0	0	196	343	240	383	64	27.621655	2.110553	2.201613	0.190272	3,495	5.87395	31.420319	31	2.871124	0.193142	38.418747	157.37978	184.69098	72.5	15,799	20,587	33.17551	12	17,289	29,076	199.71428	138	2,160	149	23.878439	7.532296	1.279008	902	401	11.457143	1.555918	21.423267	14.296743	11.866721	9.955214	7.878524	5.233085	0.612093	0.357419	0.204599	0.118514	0.06911	0.039645	2,608.7429	302.57214	3.924202	37,800	1.072256	6	4.888889	2.652778	2.138333	1.656389	1.014694	0.614619	0.400109	0.287816	0.155498	0.15	0.084291	0.04145	0.032897	0.025881	0.016634	0.010597	0.007549	0.006396	0.004443	0.375696	14,954	89.547356	157.37978	104.95086	16.25	15	12	0	0	0	0	0	0	0	0	0	0	0	0	0	3,142.6072	3,144.6147	3,142.9143	3,607.6987	3,734.7068	1.350414	1.34949	1.350273	1.167371	1.125916	15	8	0.875	1.221497	23.829851	17.154634	15.465049	13.973529	12.078426	8.555825	23.829851	17.154634	15.465049	13.973529	12.078426	8.229362	0.680853	0.428866	0.266639	0.166352	0.105951	0.064798	4.410647	370.47253	25.2875	11.00654	8.5	7.952225	0.584014	0.359155	0.209146	0.118323	64.416664	0	0	1	5	0	0	0	35	40	32	34	6	4	0.666667	1.5	64	-30	0.914286	-1.875	0.125	636.64832	1.780932	634.86743	71.9132	52.511581	60.024059	0	5.29251	0	9.976306	0	0	436.93066	1.780932	27.380104	0.704958	0	0	64.828072	51.654652	334.8085	122.84717	0	0	7.98017	0	24.663788	628	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of acridine. It has a role as a fluorochrome. It is a conjugate acid of an acridine." }
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_629	1	null	7.443698	515.6087	2.7159	3	3	9	35	0	4	3	114.61	96.750999	128.59309	57.631001	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	1	1	1	0	1	0	0	0	1	0	0	3	0	5	0	0	7	3	0	0	5	0	2	1	1	0	0	0	0	0	0	0	0	1	2	1	0	3	0	0	0	1	0	0	15.0014	0	8.5219	0	0	27.1257	3.8185	0	0	11.1143	0	-2.1158	9.3666	4.973	0	0	0	0	0	0	0	0	17.5343	35.2453	7.2298	0	46.024899	0	0	0	-2.4249	0	0	5.0005	0	1.7044	0	0	3.8751	1.2728	0	0	2.2229	0	-1.0579	9.3666	4.973	0	0	0	0	0	0	0	0	17.5343	17.6227	7.2298	0	15.3416	0	0	0	-2.4249	0	0	186	523.02368	211	391.46155	53	22.651842	1.714286	1.910176	0.210111	4,154	6.981513	32.36187	26	3.100891	0.234603	90,854.414	144.36366	190.71075	78.166664	17,130	29,879.309	41.510204	14	17,175	50,709.539	237.37143	168	2,428	154	67.447205	5.748284	5.753946	957	464	13.257143	2.321633	20.476696	12.187025	11.150138	6.921942	5.107198	3.277794	0.585048	0.329379	0.19911	0.111644	0.066327	0.038562	3,507.3333	169.28972	5.862853	216	0.988137	12.5	4.666667	3	2.648889	1.583333	1.060408	0.807292	0.715545	0.498125	0.330476	0.337838	0.083333	0.056604	0.054059	0.031046	0.020792	0.016475	0.015901	0.011321	0.008474	0.627369	21,562	81.273926	144.36366	110.78049	21.027779	9	48	11	51	0	0	35	13	105	0	0	30	6	0	0	3,451.8958	3,529.9058	3,448.8191	4,507.686	4,710.4946	1.858014	1.812267	1.859114	1.456785	1.40497	17	9	0.888889	1.55177	26.268297	16.981314	18.662378	12.257012	9.917674	7.609281	26.018297	16.12776	17.376148	11.442238	8.887645	6.683737	0.74338	0.435885	0.310288	0.184552	0.115424	0.078632	4.3287	320.0784	29.873257	12.014735	12.612226	10.254836	0.611599	0.309469	0.147167	0.090519	96.305557	0	0	0	3	0	0	0	35	37	18	18	3	3	1	1	33	-15	0.514286	-1.666667	0.166667	622.44946	1.780932	620.66852	56.023922	80.09037	86.719269	9.751966	61.994183	9.749552	0	0	0	318.12021	41.024441	0	33.795429	54.055416	0	65.23716	27.648426	159.3278	169.13155	37.655735	0	8.188327	0	26.385181	629	None	{ "generated_text": "The molecule is a sulfonium compound that is the cationic component of the histological dye '3-hydroxy-3-methyl-1-oxo-3,3-dihydro-2H-pyran-4-yl]acetic acid. It has a role as a fluorochrome and a histological dye. It is a member of pyrans, a sulfonium compound, an organic cation and an ammonium ion." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1	BACE_630	1	null	7.443698	605.58911	2.2019	4	3	11	40	0	4	3	132.42999	130.334	132.46629	56.535	1	0	1	0	0	1	1	0	0	1	0	1	1	1	0	0	0	0	0	1	0	1	1	1	1	0	1	0	0	0	1	0	0	3	0	5	0	0	4	4	0	0	5	0	3	1	1	0	0	0	0	0	1	0	1	1	2	1	0	7	0	0	0	1	0	0	14.7834	0	9.7909	0	0	12.4992	-0.9382	0	0	3.6484	0	-9.0038	8.6063	4.6271	0	0	0	0	0	6.8055	0	3.8486	17.2241	34.763	5.9641	0	108.7654	0	0	0	-2.7505	0	0	4.9278	0	1.9582	0	0	3.1248	-0.2345	0	0	0.7297	0	-3.0013	8.6063	4.6271	0	0	0	0	0	6.8055	0	3.8486	17.2241	17.3815	5.9641	0	15.5379	0	0	0	-2.7505	0	0	216	767.02368	247	547.46155	62	24.849066	1.643836	1.86121	0.200606	5,871	7.526923	35.933189	31	3.124093	0.221263	17,203,892	176.8158	226.46071	95.166664	23,951	47,267	50.705002	18	23,847	89,089.156	293.54999	208	3,422	218	112.05328	6.421248	7.109532	1,165	570	14.25	2.55	22.228281	12.922606	12.101122	6.973458	5.210537	3.276214	0.555707	0.307681	0.18335	0.095527	0.056636	0.032438	5,037.3335	213.47513	6.377605	180	0.923043	16	5.333334	5.006945	3	2.073333	1.626168	0.991319	0.837766	0.53125	0.717788	0.380952	0.080808	0.080757	0.045455	0.033441	0.024639	0.015489	0.016755	0.010625	0.013543	0.688922	32,721	96.109253	176.8158	126.96639	27.027779	44	118	25	317	0	0	35	13	237	0	0	67	90	0	0	4,835.9849	4,944.8711	4,827.3677	6,811.5576	7,261.0674	1.959286	1.912508	1.961827	1.430205	1.354692	18	9	1	1.619494	30.508783	18.997169	21.815159	13.675692	11.607474	8.414193	30.258783	18.143616	20.528927	12.860917	10.577445	7.102567	0.75647	0.431991	0.311044	0.176177	0.114972	0.073985	4.558529	391.89029	34.577026	12.983131	13.957231	11.222952	0.622083	0.312812	0.159105	0.084194	129.88889	0	0	1	2	0	0	0	40	42	17	17	3	3	1	1	31	-14	0.425	-1.647059	0.176471	670.8576	1.780932	669.07666	56.628929	37.475422	121.56094	31.595757	113.40334	15.429726	0	0	17.775217	276.98825	28.171394	14.640387	51.570648	119.64085	0	30.917171	16.707212	172.0267	163.40878	36.498634	0	8.188327	0.980913	28.106575	630	None	{ "generated_text": "The molecule is a sulfonium compound that is propane-1,3-diol in which the hydrogens at positions 1, 2 and 4 are replaced by fluorine, (2-hydroxy-5-trifluoromethyl)phenyl, and 3-methylpiperidin-1-yl groups, respectively. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an EC 1.3.3.4 (monoamine oxidase) inhibitor. It is a sulfonium compound, an organofluorine compound, a member of piperidines and a tertiary amino compound." }
Clc1cc(-c2cc3c(OC(CC34N=C(N)N(C)C4=O)(C)C)cc2)c(F)cc1	BACE_631	1	null	7.443698	387.83521	3.6175	3	0	1	27	0	1	4	67.919998	66.946999	100.8953	45.992001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	1	0	3	0	1	0	0	6	0	0	2	6	0	2	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	1	0	12.4437	0	2.0416	0	0	17.6313	0	0	2.2565	8.0458	0	0.6568	9.3213	0	0	0	0	0	6.5125	0	2.8552	0	0	16.3993	8.7239	0	17.0397	0	0	0	0	7.3452	0	4.1479	0	2.0416	0	0	2.9385	0	0	1.1283	1.341	0	0.3284	9.3213	0	0	0	0	0	6.5125	0	2.8552	0	0	16.3993	8.7239	0	17.0397	0	0	0	0	7.3452	0	156	401.60495	192	418.11111	52	18.898424	1.8	2.013635	0.230031	1,638	4.666667	24.857391	27	2.405779	0.198451	1,682.705	110.40794	129.06281	59.333332	7,123	11,765.777	19.802469	13	7,295	19,531.889	121.33334	84	1,008	84	40.861874	6.367395	2.429586	477	222	8.222222	1.193416	15.215411	8.553827	7.568084	5.039849	3.763943	2.425394	0.563534	0.285128	0.157668	0.076361	0.041362	0.021464	1,155.6952	105.76343	2.746784	1,050	0.855383	9	4.888889	3.861111	2.716111	1.573611	0.880907	0.614619	0.467396	0.249383	0.049383	0.3	0.101852	0.074252	0.054322	0.032784	0.023808	0.020487	0.016693	0.012469	0.006173	0.636667	5,671	67.06768	110.40794	82.436974	14.416667	6	24	0	24	27	0	5	0	15	17	0	0	0	5	0	1,276.2122	1,288.7885	1,275.1141	1,601.5465	1,677.5261	2.055586	2.041122	2.056812	1.675604	1.608375	10	5	1	1.607602	20.060114	12.91614	13.514793	11.077906	9.297516	7.478587	19.560114	12.627464	13.106545	10.815717	9.078099	6.934778	0.724449	0.420915	0.273053	0.163874	0.099759	0.064211	3.533401	258.62219	20.661026	7.269164	5.722907	5.562533	0.618871	0.366525	0.201399	0.123024	66.944443	0	0	1	3	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	415.29752	0	415.29752	50.678848	40.783108	45.990231	9.751966	16.265728	12.662333	0	0	17.775217	221.39008	9.751966	30.791382	27.482035	0.447259	0	35.487076	65.467766	143.81851	64.76268	25.751898	3.556777	7.98017	0	0	631	2'-amino-6-(5-chloro-2-fluorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is an N-alkylpiperazine that is N,N-dimethyl-N'-trans-4-[2-(piperazin-1-yl)ethyl]cyclopropylurea substituted at position 4 on the piperazine ring by a 2,6-dimethyltetrahydropyrimidin-4-yl group. Used (as the hydrochloride salt) for treatment of major depressive disorder. It has a role as an antidepressant and an antidepressant. It is a N-alkylpiperazine, a N-arylpiperazine, a member of cyclopropanes, an organofluorine compound and an aromatic ether. It is a conjugate base of a 4-(2,6-dimethylpiperazin-1-yl)urea(1+)." }
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)ccc1F)N	BACE_632	1	null	7.443698	403.3067	2.6189	4	1	4	28	0	1	3	94.529999	92.334999	86.827904	38.195	1	0	1	0	0	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	1	0	1	1	0	1	0	0	0	0	0	0	1	0	1	0	0	5	1	0	2	4	0	2	1	0	1	0	0	0	1	1	0	1	0	1	1	0	5	0	0	0	0	0	0	3.0215	0	0.1035	0	0	11.0357	-2.3328	0	0.2695	1.6852	0	-4.3082	8.3387	0	3.8414	0	0	0	5.1484	4.4209	0	1.0832	0	14.2418	6.3201	0	81.306801	0	0	0	0	0	0	3.0215	0	0.1035	0	0	2.2071	-2.3328	0	0.1347	0.4213	0	-2.1541	8.3387	0	3.8414	0	0	0	5.1484	4.4209	0	1.0832	0	14.2418	6.3201	0	16.2614	0	0	0	0	0	0	152	604	182	499	49	18.492958	1.731959	1.935688	0.23254	2,066	5.465609	26.398781	23	2.740416	0.22897	4,775.1641	109.60113	139.31612	68	8,678	19,039	23.285715	12	8,703	41,411	147.57143	107	1,136	108	73.459145	6.404333	4.837915	610	292	10.428572	1.540816	14.296518	7.839795	6.122777	4.236984	2.502528	1.490604	0.51059	0.261326	0.133104	0.070616	0.03575	0.017745	1,695.1666	101.58531	4.548319	180	0.783979	9	5.555556	3	2.686667	1.055556	0.719274	0.542552	0.340624	0.285008	0.241614	0.3	0.120773	0.061224	0.059704	0.025745	0.020551	0.019377	0.012165	0.010962	0.012081	0.630501	8,524	65.533775	109.60113	85.83374	19	60	57	0	168	0	0	9	0	73	0	0	0	84	0	0	1,612.3002	1,616.9644	1,607.9736	2,366.2075	2,607.6543	2.093615	2.088545	2.097677	1.484246	1.361667	13	7	0.857143	1.640784	20.689871	13.031513	13.202392	10.669901	7.581371	6.150106	20.689871	13.031513	13.202392	10.669901	7.581371	5.764023	0.738924	0.434384	0.287008	0.177832	0.108305	0.072962	3.691893	247.42198	22.392414	8.447492	6.881808	6.755705	0.61335	0.361361	0.175676	0.102402	92.333336	0	0	1	2	0	0	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	406.93152	0	406.93152	36.517349	28.7836	90.774353	19.400335	48.390018	10.364537	40.736389	0	17.775217	114.18971	9.751966	30.791382	71.827621	47.566967	0	0	44.625713	51.12484	75.72567	58.281925	-5.536391	9.75903	7.691464	5.321322	632	N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of naphthalenes, an organofluorine compound, an aromatic ether, a member of ureas and a tertiary amino compound." }
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cc(F)cc2F)c1cc(ncc1)C(F)F	BACE_633	1	null	7.441291	467.39349	3.9542	4	0	4	34	0	1	5	77.050003	98.919998	114.0909	55.271999	0	0	0	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	11	1	0	1	10	0	1	1	0	0	0	0	0	1	3	0	0	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	0	26.024599	-2.2476	0	0.5859	5.6836	0	-1.0169	8.8849	0	0	0	0	0	5.8663	15.0648	0	0	0	0	0	0	82.3713	0	0	0	0	0	0	0	0	0	0	0	2.3659	-2.2476	0	0.5859	0.5684	0	-1.0169	8.8849	0	0	0	0	0	5.8663	5.0216	0	0	0	0	0	0	16.4743	0	0	0	0	0	0	190	654	234	587	65	24.96685	1.915493	2.084063	0.200133	2,979	5.310161	30.115404	30	2.604451	0.176547	1,810.6841	154.815	174.93436	78	12,989	26,143	29.896194	14	13,603	54,632	175.23529	111	2,184	142	73.856865	6.795	4.241952	701	323	9.5	1.294118	17.184231	9.961991	7.609484	5.667243	4.113488	2.574744	0.505419	0.262158	0.1335	0.069113	0.036083	0.018132	2,245.7585	216.9613	2.866001	6,264	0.786473	8	5.111111	4.013889	2.531667	2.0875	1.42703	0.99054	0.687846	0.366566	0.127946	0.210526	0.089669	0.061752	0.036691	0.029821	0.020099	0.015239	0.012738	0.009164	0.006093	0.485699	11,299	88.035095	154.815	104.29826	20	68	0	0	186	0	0	0	0	0	0	0	0	80	0	0	2,299.0952	2,303.0198	2,293.5083	2,737.855	2,897.1646	1.918751	1.916265	1.922108	1.671128	1.599947	12	6	1	1.492561	24.034805	16.307405	15.448315	13.266194	11.641119	8.4663	24.034805	16.307405	15.448315	13.266194	11.641119	8.266316	0.706906	0.429142	0.271023	0.161783	0.102115	0.060338	4.07983	362.05893	25.359415	10.22467	7.372482	7.626226	0.596133	0.361941	0.207692	0.123374	98.916664	0	0	1	4	0	0	0	34	38	27	28	5	4	0.8	1.25	52	-24	0.794118	-1.777778	0.148148	437.23047	0	437.23047	12.853045	58.251316	98.49704	32.765686	23.915787	30.304316	41.025097	0	53.325649	86.292534	0	32.001633	108.24613	0	0	8.579997	48.192497	47.904594	109.97911	78.028717	0	0	4.2978	0	633	None	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 2,6-difluorophenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic amine and a member of monofluorobenzenes." }
Fc1ccc(cc1-c1cccnc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1cc(C)c(OC)cc1	BACE_634	1	null	7.43	465.47031	3.9794	4	0	4	34	0	1	5	76.099998	87.002998	121.288	56.359001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	0	2	0	2	0	0	10	0	0	2	7	0	2	1	0	0	0	0	0	2	1	1	0	0	0	1	0	3	0	0	0	0	0	0	7.7188	0	1.3702	0	0	31.4877	0	0	2.5	11.3546	0	-2.5785	9.5097	0	0	0	0	0	12.7398	5.5932	2.6439	0	0	0	7.896	0	53.194901	0	0	0	0	0	0	3.8594	0	0.6851	0	0	3.1488	0	0	1.25	1.6221	0	-1.2892	9.5097	0	0	0	0	0	6.3699	5.5932	2.6439	0	0	0	7.896	0	17.7316	0	0	0	0	0	0	192	568	236	548	65	24.849066	1.906542	2.076855	0.200606	3,047	5.431373	30.262508	31	2.674756	0.1817	1,982.9977	153.89409	175.64525	76	13,283	23,948	31.982698	14	13,915	44,695	179.23529	114	2,218	146	55.029404	6.899083	4.292451	736	339	9.970589	1.32872	18.596062	10.662073	8.383069	6.156967	4.464594	2.773191	0.546943	0.280581	0.144536	0.075085	0.039862	0.019668	2,234.4827	215.87195	2.853431	6,264	0.841743	9	5.777778	3.923611	2.797222	1.938333	1.639184	1.102501	0.611765	0.477816	0.235078	0.236842	0.099617	0.060363	0.042382	0.028505	0.025612	0.0175	0.011329	0.011945	0.009403	0.534096	11,914	87.728264	153.89409	103.13046	19	47	39	0	87	0	0	0	0	30	0	0	0	22	0	0	2,384.8928	2,388.1377	2,381.7219	2,931.8027	3,096.9531	1.855822	1.853735	1.857569	1.555433	1.485874	13	7	0.857143	1.462147	24.087212	16.247986	15.675933	13.438885	11.386066	8.601785	24.087212	16.247986	15.675933	13.438885	11.386066	8.401801	0.708447	0.427579	0.270275	0.163889	0.101661	0.061778	4.103079	360.12125	25.472137	9.941978	7.428715	7.448336	0.600229	0.361979	0.200517	0.12007	87	0	0	1	4	0	0	0	34	38	27	29	5	3	0.6	1.666667	55	-26	0.794118	-1.925926	0.111111	501.04349	0	501.04349	48.93737	62.533512	58.377903	30.322231	31.265057	10.745362	36.036945	0	17.775217	205.04988	9.751966	32.001633	63.518978	0.447259	0	34.319988	52.279442	93.237289	173.93533	39.553368	3.271739	0	-1.273525	0	634	3,3-difluoro-8-(4-fluoro-3-pyridin-3-ylphenyl)-8-(4-methoxy-3-methylphenyl)-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine	{ "generated_text": "The molecule is a member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-methoxycyclohexyl groups, respectively. It is a member of triazoles, a member of cyclohexanols and a monomethoxybenzene." }
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1	BACE_635	1	null	7.420217	631.71051	2.1708	6	4	12	44	1	3	4	153.52	116.753	160.49741	73.653999	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	1	0	1	0	1	1	1	0	1	0	0	0	1	0	0	2	0	7	0	0	10	2	0	2	8	0	0	0	1	1	0	0	0	1	0	1	0	2	3	1	0	2	0	0	0	1	0	0	7.5292	0	15.7689	0	0	32.8367	1.6389	0	2.4698	12.3709	0	0	0	4.8271	5.6787	0	0	0	5.1645	0	3.1662	0	30.8843	52.054501	7.9793	0	35.1245	0	0	0	-2.8211	0	0	3.7646	0	2.2527	0	0	3.2837	0.8194	0	1.2349	1.5464	0	0	0	4.8271	5.6787	0	0	0	5.1645	0	3.1662	0	15.4421	17.3515	7.9793	0	17.562201	0	0	0	-2.8211	0	0	226	665.02368	261	537.9231	70	30.224344	1.82699	1.987578	0.181895	7,272	7.687104	38.554333	28	3.180913	0.199981	109,171.03	202.07228	254.34277	97.666664	30,501	52,663.309	56.247932	15	31,391	93,039.078	330.54544	222	4,776	268	82.767105	6.653215	5.399034	1,299	618	14.045455	2.049587	24.840185	14.807257	11.495132	8.150555	5.72804	3.241285	0.56455	0.315048	0.174169	0.099397	0.055612	0.030578	6,414.6665	367.4986	5.718928	1,296	0.945144	11.5	5.111111	3.5625	2.542222	2.034722	1.507755	0.788194	0.838498	0.545	0.454852	0.244681	0.077441	0.050893	0.037386	0.029489	0.020103	0.010236	0.011979	0.007786	0.006406	0.489993	39,426	106.27012	202.07228	141.79782	25.777779	39	164	23	74	0	0	141	39	134	0	0	24	4	0	0	5,899.5698	6,041.9937	5,897.5137	7,836.4175	8,203.7666	1.745944	1.707762	1.74632	1.33486	1.277276	18	9	1	1.427371	32.104797	21.803848	20.725756	16.463531	13.422193	8.702061	31.854795	20.982735	19.42107	15.361069	12.40571	8.078934	0.723973	0.446441	0.294259	0.18733	0.120444	0.076216	5.021708	448.25308	37.20517	17.683895	15.005752	14.953008	0.583658	0.335607	0.172633	0.09273	116.30556	0	0	0	4	0	0	0	44	47	24	24	4	4	1	1	44	-20	0.545455	-1.666667	0.166667	740.95679	1.780932	739.1759	67.386917	102.66863	133.93236	9.751966	21.871319	21.1099	0	0	35.550434	348.68527	28.171394	36.355881	42.329433	33.175568	11.863713	17.159994	85.78997	193.78992	208.34406	35.244987	0	24.068117	0	24.663788	635	None	{ "generated_text": "The molecule is a peptide cation that is the conjugate acid of dapdiamide B, arising from protonation of the amino group. It is a conjugate acid of a dapdiamide B." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1	BACE_637	1	null	7.420217	622.76489	4.9952	4	3	17	45	0	4	4	95.480003	107.668	169.5816	77.505997	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	1	1	0	1	0	0	0	0	0	0	2	0	10	0	0	12	4	0	2	6	0	0	0	1	1	0	0	0	0	0	1	0	1	2	1	0	2	0	0	0	0	0	0	8.8193	0	28.6453	0	0	43.580799	5.3984	0	3.6605	10.9478	0	0	0	5.0602	6.4489	0	0	0	0	0	4.3438	0	18.308001	39.342201	8.1475	0	36.196201	0	0	0	0	0	0	4.4096	0	2.8645	0	0	3.6317	1.3496	0	1.8302	1.8246	0	0	0	5.0602	6.4489	0	0	0	0	0	4.3438	0	18.308001	19.671101	8.1475	0	18.098101	0	0	0	0	0	0	224	595	256	537	66	31.61064	1.888112	2.01871	0.177862	7,806	7.884849	39.355423	25	3.209559	0.199497	12,837.671	205.09494	262.19315	98.5	32,725	52,531	62.109631	13	33,719	85,942	346.93332	229	5,307	277	66.903236	7.034181	2.392893	1,380	657	14.6	1.982222	26.261124	15.993783	11.943811	8.577491	5.838573	3.775074	0.58358	0.333204	0.186622	0.107219	0.060818	0.037011	7,102.8667	398.16858	5.571228	1,080	0.999611	9	4.222222	3.319444	2.196667	1.681111	1.198413	0.895018	0.791163	0.510949	0.453935	0.1875	0.065972	0.050295	0.033795	0.024722	0.016195	0.01105	0.009648	0.006387	0.00582	0.405564	42,910	106.57865	205.09494	136.6187	25.25	14	65	0	46	0	0	51	0	78	0	0	0	4	0	0	6,863.4048	6,871.6055	6,861.4434	8,656.3301	9,152.332	1.609623	1.607739	1.609904	1.281146	1.213449	19	10	0.9	1.423249	32.183224	21.765591	18.955206	15.264112	12.145973	8.055881	32.183224	21.765591	18.955206	15.264112	12.145973	7.753131	0.715183	0.45345	0.296175	0.190801	0.126521	0.079929	5.217979	451.89035	37.696796	19.773581	17.734291	16.564459	0.567355	0.325954	0.174424	0.09423	107.66666	0	0	1	3	0	0	0	45	48	23	23	4	4	1	1	42	-19	0.511111	-1.652174	0.173913	824.0119	1.780932	822.23102	82.152641	119.59846	94.724991	9.751966	7.938765	16.425537	0	0	35.550434	457.86914	28.171394	42.655674	36.25539	0	0	79.264427	61.289234	259.40051	233.14801	35.014828	0	24.148668	0	24.663788	637	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." }
Clc1cc(cc(F)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1	BACE_638	1	null	7.408936	387.83521	3.6175	3	0	1	27	0	1	4	67.919998	66.946999	100.8953	45.992001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	1	0	3	0	1	0	0	6	0	0	2	6	0	2	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	1	0	12.483	0	2.0663	0	0	17.8309	0	0	2.2988	8.3971	0	0.7103	9.3344	0	0	0	0	0	6.5371	0	2.8729	0	0	16.417	8.7486	0	16.2498	0	0	0	0	7.2549	0	4.161	0	2.0663	0	0	2.9718	0	0	1.1494	1.3995	0	0.3551	9.3344	0	0	0	0	0	6.5371	0	2.8729	0	0	16.417	8.7486	0	16.2498	0	0	0	0	7.2549	0	156	401.60495	191	417.11111	51	18.898424	1.8	2.013635	0.230031	1,656	4.717949	24.917171	27	2.405779	0.201173	1,673.2675	109.98889	129.34782	59.333332	7,200	11,975	20.123457	13	7,379	20,061.666	122.66666	85	1,017	82	39.727886	6.093775	2.399756	479	223	8.259259	1.231824	15.215411	8.547844	7.602039	4.996326	3.777753	2.408435	0.563534	0.284928	0.158376	0.076867	0.041514	0.021698	1,165.0286	106.61757	2.799206	1,050	0.854784	9.5	4.444445	3.861111	2.716111	1.601389	0.738866	0.689272	0.354009	0.369699	0.049383	0.316667	0.092593	0.075708	0.054322	0.034072	0.019969	0.024617	0.012643	0.018485	0.004115	0.649076	5,814	66.83564	109.98889	82.335953	14.416667	6	24	0	27	27	0	5	0	17	17	0	0	0	4	0	1,288.2122	1,300.7885	1,287.1141	1,613.5465	1,689.5261	2.0365	2.022252	2.037667	1.663509	1.597427	10	5	1	1.590259	20.060114	12.899303	13.63296	10.807318	9.63073	7.039518	19.560114	12.610628	13.224712	10.571615	9.278171	6.647083	0.724449	0.420354	0.275515	0.16264	0.101958	0.062708	3.547695	257.52383	20.661026	7.269164	5.947767	5.562533	0.618122	0.359195	0.202453	0.119758	66.944443	0	0	1	3	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	415.29752	0	415.29752	50.678848	40.783108	45.990231	9.751966	16.265728	12.662333	0	0	17.775217	221.39008	9.751966	30.791382	27.482035	0.447259	0	35.487076	67.424088	141.86218	64.76268	25.751898	3.556777	7.98017	0	0	638	2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of azabicycloalkanes that is 9H-dibenzo[b,e][1,4]diazepin-5(6H)-one substituted by a 2-(dimethylamino)ethyl group at position 9, a cyclopropyl group at position 4 and a fluoro group at position 3. It is a potent inhibitor of poly (ADP-ribose) polymerase. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antiviral drug. It is a member of ureas, an azabicycloalkane, a tertiary amino compound, a lactam and an organofluorine compound." }
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C	BACE_640	1	null	7.39794	517.63599	1.0459	3	3	10	36	1	3	4	116.63	89.251999	134.03259	61.987	1	0	1	0	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	0	1	1	1	1	0	0	1	0	0	0	1	0	0	2	0	7	0	0	8	2	0	1	4	2	0	0	1	1	0	0	0	0	0	1	1	1	3	0	0	1	0	0	0	1	0	0	8.4711	0	14.9219	0	0	30.074499	2.2533	0	1.1225	9.029	4.5845	0	0	4.6225	5.879	0	0	0	0	0	3.1199	4.0056	17.2008	51.5966	0	0	17.979799	0	0	0	-2.7445	0	0	4.2355	0	2.1317	0	0	3.7593	1.1266	0	1.1225	2.2572	2.2923	0	0	4.6225	5.879	0	0	0	0	0	3.1199	4.0056	17.2008	17.1989	0	0	17.979799	0	0	0	-2.7445	0	0	190	489.02368	226	396.92307	64	25.254532	1.854077	2.016805	0.19899	3,989	6.331746	32.415901	26	2.839639	0.202214	7,020.2607	157.56239	193.72066	78.166664	16,896	27,138.924	36.290123	13	17,349	44,700.539	221.61111	155	2,398	182	56.52758	6.509385	5.292447	875	411	11.416667	1.671296	20.952057	12.865291	9.978317	7.46946	5.087352	3.620929	0.582002	0.329879	0.178184	0.099593	0.053551	0.028967	3,300.6157	229.47272	4.64317	1,140	0.989638	8	4.666667	3.104167	2.865556	1.809167	1.233515	0.630244	0.526077	0.503133	0.369154	0.205128	0.083333	0.048503	0.046219	0.029658	0.020907	0.011671	0.010736	0.009865	0.007691	0.466021	18,224	87.867607	157.56239	116.98265	20.027779	36	92	22	34	0	0	41	17	43	0	0	13	0	0	0	3,176.9509	3,269.3728	3,176.2158	4,196.8188	4,363.6968	1.853128	1.803146	1.853319	1.421592	1.368876	14	7	1	1.474541	26.121668	18.066666	17.149416	14.478228	10.991702	9.065133	25.871668	17.24555	15.802455	13.360522	10.219825	8.031249	0.718657	0.442194	0.282187	0.17814	0.107577	0.066927	4.367147	356.74515	29.424488	13.196901	9.552358	10.786447	0.583036	0.343862	0.178524	0.107819	88.805557	0	0	1	2	1	0	0	36	39	19	24	4	-1	-0.25	-4	49	-25	0.527778	-2.631579	-0.052632	623.92224	13.409775	610.51245	70.29097	76.928642	113.07536	22.550739	6.659215	0	0	0	0	334.4173	18.118513	17.938335	24.797474	33.175568	0	42.899986	41.086876	203.66588	170.08205	31.613956	0	15.87979	0	24.663788	640	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(cnc1)C#N	BACE_642	1	null	7.39794	577.71759	0.8802	5	4	12	41	0	3	4	160.41	98.751999	158.18629	71.742996	1	0	1	0	0	1	1	1	1	1	0	0	0	1	1	0	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	1	0	8	0	0	11	2	1	1	6	0	0	0	1	2	0	1	0	0	1	1	0	1	3	0	0	0	0	0	0	1	0	0	4.559	0	19.570299	0	0	39.900501	2.3331	3.1336	1.1987	13.0613	0	0	0	4.8292	12.0147	0	11.0339	0	0	5.8982	3.3931	0	17.6444	52.481499	0	0	0	0	0	0	-2.6384	0	0	4.559	0	2.4463	0	0	3.6273	1.1665	3.1336	1.1987	2.1769	0	0	0	4.8292	6.0074	0	11.0339	0	0	5.8982	3.3931	0	17.6444	17.493799	0	0	0	0	0	0	-2.6384	0	0	208	527.02368	239	448.92307	63	29.00795	1.899614	2.028935	0.18567	6,166	7.519512	36.636536	25	3.190602	0.211307	3,339.8079	180.85553	233.11978	87.666664	26,071	41,675.691	51.580013	12	27,020	68,701.383	300.78049	205	3,927	241	58.072823	6.610425	5.227813	1,214	574	14	2.146342	23.460464	14.455944	10.890093	7.673991	5.513815	3.057747	0.572206	0.328544	0.181502	0.10232	0.058658	0.031852	5,437.6665	333.53363	5.969816	1,296	0.985633	9	4.222222	2.8125	2.28	1.694444	1.181225	0.609375	0.620559	0.485	0.305887	0.204545	0.07037	0.044643	0.037377	0.026476	0.01763	0.009233	0.010173	0.007951	0.004934	0.428399	33,106	97.049232	180.85553	131.80304	22.277779	124	194	52	0	0	0	41	17	0	0	0	0	0	0	0	5,037.5596	5,149.6128	5,038.3647	6,550.939	6,820.8408	1.6691	1.634224	1.668833	1.288382	1.236288	18	9	1	1.371937	29.494066	20.605471	18.955406	15.221537	12.46352	8.142979	29.244066	19.784357	17.650719	14.119075	11.447039	7.515438	0.71327	0.449644	0.294179	0.188254	0.121777	0.078286	4.923863	401.13251	34.374638	17.263882	14.887749	14.474138	0.571777	0.329222	0.174733	0.096727	98.305557	0	0	0	4	0	0	0	41	44	24	24	4	4	1	1	44	-20	0.585366	-1.666667	0.166667	708.64789	1.780932	706.86694	61.439693	94.088631	167.54149	21.84379	27.399853	9.368727	0	0	0	326.9657	18.41943	34.159103	6.779002	51.458008	0	53.205711	56.490665	218.60178	177.62277	51.367836	0	15.87979	0	24.663788	642	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." }
o1ccc(C)c1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1	BACE_643	1	null	7.39794	394.4668	3.4095	4	1	4	29	0	1	4	100.93	66.751999	106.6354	47.960999	1	0	1	0	0	1	1	0	1	1	0	1	1	0	1	0	0	0	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	2	0	5	0	0	6	1	0	3	4	0	1	1	0	1	0	0	0	1	0	1	0	0	2	0	1	0	0	0	0	0	0	0	7.8218	0	15.6882	0	0	20.5396	1.8912	0	3.5752	7.5512	0	0.2817	9.770001	0	4.8581	0	0	0	7.1277	0	3.1649	0	0	32.987499	0	7.0964	0	0	0	0	0	0	0	3.9109	0	3.1376	0	0	3.4233	1.8912	0	1.1917	1.8878	0	0.2817	9.770001	0	4.8581	0	0	0	7.1277	0	3.1649	0	0	16.493799	0	7.0964	0	0	0	0	0	0	0	158	396	193	414	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	63	9,327	14,897	24.537455	11	9,702	24,223	147.86208	102	1,330	100	35.578644	6.331304	2.277193	602	279	9.620689	1.410226	16.773508	10.026938	7.903153	6.090096	4.264381	2.5424	0.578397	0.313342	0.168152	0.090897	0.052005	0.025681	1,745.7333	149.26712	4.104583	900	0.940025	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	87.345146	15.5	24	71	0	0	0	0	20	0	0	0	0	0	0	0	0	1,769.9524	1,771.5183	1,770.2249	2,189.3459	2,298.1018	1.80216	1.800592	1.801892	1.472012	1.405782	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	66.75	0	0	2	2	0	0	0	29	32	22	22	4	4	1	1	40	-18	0.758621	-1.636364	0.181818	486.79599	0	486.79599	62.999836	37.07856	92.418053	20.067173	14.999329	4.684363	5.083186	0	0	249.4655	8.761539	48.729717	16.228121	0.447259	0	30.508081	48.544914	203.27861	65.116417	40.869743	8.639962	7.98017	7.691464	0	643	N-[3-(2-amino-4-cyclohexyl-1-methyl-5-oxoimidazol-4-yl)phenyl]-3-methylfuran-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a cyclohexyl group. It is a metabolite of the analgesic drug, antipyrene. It has a role as a drug metabolite and a human urinary metabolite. It is a member of pyrazoles and a member of cyclohexanols. It derives from an antipyrine." }
FC(F)(F)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_644	1	null	7.39794	440.41779	3.6593	4	0	5	32	0	1	4	80.809998	88.335999	112.3513	52.615002	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	1	0	1	0	0	0	0	0	0	2	0	0	0	0	11	0	0	2	6	0	2	1	0	0	0	0	0	1	1	1	0	0	1	1	0	3	0	0	0	0	0	0	6.5046	0	0	0	0	32.881302	0	0	1.4258	6.8703	0	-5.1769	9.167	0	0	0	0	0	6.0975	5.6024	2.5306	0	0	16.320601	6.9691	0	47.582401	0	0	0	0	0	0	3.2523	0	0	0	0	2.9892	0	0	0.7129	1.1451	0	-2.5884	9.167	0	0	0	0	0	6.0975	5.6024	2.5306	0	0	16.320601	6.9691	0	15.8608	0	0	0	0	0	0	176	564	215	526	60	22.364161	1.828571	2.011499	0.211458	2,637	5.316532	28.86727	27	2.678729	0.189725	7,603.6606	139.03291	162.68581	72.5	11,251	21,354	28.113281	13	11,496	40,727	164.8125	107	1,850	134	58.791779	6.408329	5.941556	677	319	9.96875	1.410156	17.220234	9.583575	7.279909	5.437917	3.695994	2.248444	0.538132	0.273816	0.137357	0.073485	0.0385	0.019723	2,063.4333	160.60966	3.326461	1,080	0.821449	8.5	5.555556	3.861111	2.242222	1.917222	1.442449	1.055662	0.456058	0.324066	0.169166	0.242857	0.104822	0.064352	0.036758	0.03143	0.025306	0.01852	0.009914	0.011175	0.009398	0.545134	10,174	80.102562	139.03291	96.812637	18.75	30	49	0	96	0	0	7	0	33	0	0	0	6	0	0	2,058.1606	2,060.9231	2,055.147	2,521.0881	2,660.7756	2.056659	2.054474	2.058824	1.742206	1.668326	13	7	0.857143	1.616636	23.095648	15.179725	14.614094	12.391111	10.069966	7.201141	23.095648	15.179725	14.614094	12.391111	10.069966	7.001157	0.721739	0.433706	0.275738	0.167447	0.104895	0.064231	3.914889	319.73468	24.932596	9.825295	7.163433	7.655316	0.599834	0.36535	0.198818	0.112393	88.333336	0	0	1	3	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	472.07471	0	472.07471	38.311676	71.11351	76.956314	31.595757	75.613655	5.065188	0	0	0	173.41862	9.751966	40.23315	9.706819	54.502674	0	42.899986	41.568829	81.683815	158.96748	20.071724	3.271739	7.98017	0	1.436357	644	2-amino-5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methyl-5-(3-pyridin-3-ylphenyl)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-dimethoxy-4-(trifluoromethyl)phenyl, cyclohexyl, and 3-(trifluoromethyl)phenyl groups, respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of pyrazoles, a member of (trifluoromethyl)benzenes and an aromatic ether." }
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cc(ccc1)C#N)c1ccncc1)N	BACE_645	1	null	7.39794	367.40329	2.6123	4	0	4	28	0	1	4	95.370003	66.418999	105.6521	50.432999	1	0	0	0	0	1	0	1	1	1	0	1	1	0	0	0	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	12	0	1	2	5	0	1	1	0	0	0	1	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	3.6274	0	0	0	0	38.406399	0	2.9693	1.9869	9.0192	0	-0.4264	9.1935	0	0	0	10.6036	0	6.2685	5.5294	2.7428	0	0	16.0998	0	0	0	0	0	0	0	0	0	3.6274	0	0	0	0	3.2005	0	2.9693	0.9935	1.8038	0	-0.4264	9.1935	0	0	0	10.6036	0	6.2685	5.5294	2.7428	0	0	16.0998	0	0	0	0	0	0	0	0	0	152	398	186	425	51	20.572401	1.942197	2.084916	0.220474	1,884	4.984127	25.936256	23	2.610005	0.204783	172.76863	113.40815	136.69942	59.5	8,198	14,141	22.010204	10	8,488	24,927	134.57143	92	1,192	110	28.161272	6.254696	2.509303	570	264	9.428572	1.326531	15.202656	8.711196	6.553884	4.943493	3.369336	2.001302	0.542952	0.281006	0.145642	0.076054	0.040111	0.020421	1,456.9667	128.80652	3.393322	1,080	0.843019	6	4.222222	3.048611	1.771111	1.229722	0.777279	0.513924	0.251968	0.216258	0.110705	0.193548	0.093827	0.059777	0.035422	0.024112	0.018076	0.015115	0.008999	0.009403	0.00738	0.45828	6,934	67.827248	113.40815	84.068787	14.25	66	25	0	0	0	0	0	0	0	0	0	0	0	0	0	1,466.506	1,467.1307	1,466.6057	1,618.3511	1,659.0927	1.967365	1.966593	1.967243	1.802839	1.764494	12	6	1	1.543054	19.725405	13.557715	12.101074	11.117017	8.965236	6.271967	19.725405	13.557715	12.101074	11.117017	8.965236	6.071983	0.704479	0.437346	0.268913	0.171031	0.106729	0.06529	3.746686	261.94116	21.240376	9.013333	6.497501	6.837378	0.58476	0.369128	0.206969	0.118636	66.416664	0	0	1	3	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	410.09286	0	410.09286	25.618038	79.693512	94.403648	21.84379	38.661777	0	0	0	0	149.8721	0	40.23315	9.706819	18.7297	0	42.899986	52.105152	67.033852	148.06056	20.071724	3.271739	7.98017	0	0	645	3-[3-(2-amino-1-methyl-5-oxo-4-pyridin-4-ylimidazol-4-yl)phenyl]benzonitrile	{ "generated_text": "The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by cyano and 2,4-diaminophenyl groups. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an antiviral agent and a bacterial metabolite. It is a member of triazoles, a nitrile and a member of cyclopropanes." }
Fc1c(cccc1F)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1	BACE_646	1	null	7.39794	378.37469	3.1444	3	0	3	28	0	1	4	71.580002	73.585999	100.3472	48.398998	1	0	0	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	11	0	0	2	6	0	1	1	0	0	0	0	0	1	1	1	0	0	1	0	0	2	0	0	0	0	0	0	3.5339	0	0	0	0	31.826	0	0	1.7314	5.0837	0	-0.6077	9.0861	0	0	0	0	0	6.1124	5.4462	2.6273	0	0	15.943	0	0	32.330601	0	0	0	0	0	0	3.5339	0	0	0	0	2.8933	0	0	0.8657	0.8473	0	-0.6077	9.0861	0	0	0	0	0	6.1124	5.4462	2.6273	0	0	15.943	0	0	16.1653	0	0	0	0	0	0	154	462	190	453	53	20.284718	1.898305	2.063605	0.222032	1,840	4.867725	25.792004	24	2.462087	0.198994	368.28522	114.60682	136.08755	62	8,012	14,773	20.744898	11	8,284	27,737	131.42857	90	1,160	88	45.187134	6.309492	2.665095	530	246	8.785714	1.188776	14.934021	8.538203	6.462654	4.88109	3.31575	1.953062	0.533358	0.275426	0.140492	0.072852	0.038555	0.019728	1,422.8	125.78594	3.299795	1,080	0.826278	6	4.888889	3.486111	1.922222	1.195	0.858095	0.592049	0.361576	0.215008	0.069993	0.193548	0.10628	0.065776	0.037691	0.023431	0.019956	0.016916	0.011664	0.008959	0.006363	0.48422	6,578	68.589035	114.60682	84.78437	15.5	24	15	0	72	0	0	0	0	17	0	0	0	3	0	0	1,430.125	1,431.7974	1,428.3611	1,672.4551	1,750.6543	2.012803	2.010948	2.014553	1.770075	1.707072	11	6	0.833333	1.576675	19.88854	13.447231	12.331274	11.424967	9.08274	6.280473	19.88854	13.447231	12.331274	11.424967	9.08274	6.080489	0.710305	0.433782	0.268071	0.170522	0.105613	0.064686	3.689172	265.32065	21.127262	8.554279	5.960428	6.454589	0.595176	0.378004	0.207913	0.115639	73.583336	0	0	1	3	0	0	0	28	31	23	23	4	4	1	1	42	-19	0.821429	-1.652174	0.173913	400.46436	0	400.46436	25.618038	71.11351	76.956314	21.84379	18.911983	11.360349	0	0	35.550434	139.10994	0	40.23315	45.257252	0.447259	0	42.899986	41.568829	68.990173	118.38372	20.071724	14.632088	7.98017	0	0	646	2-amino-5-[3-(2,3-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methylenepiperidin-1-yl groups, respectively. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and in pruritic (severe itching) skin and skin structure infections. It has a role as an antifungal drug, an antiinfective agent and a sterol biosynthesis inhibitor. It is a member of pyrazoles, a member of piperidines, a tertiary amino compound, an organofluorine compound and an olefinic compound." }
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1	BACE_647	1	null	7.39794	513.97491	4.9921	6	2	9	37	0	0	5	108.31	83.280998	140.9675	69.223	0	0	1	0	0	1	0	0	0	1	0	0	1	0	0	0	0	0	0	1	0	1	1	0	1	0	0	0	0	0	0	1	0	0	0	3	0	0	15	0	0	0	10	0	0	1	0	0	0	0	0	0	3	0	1	1	0	2	0	0	0	0	0	0	1	0	0	0	5.0568	0	0	49.281898	0	0	0	18.278601	0	0	9.4919	0	0	0	0	0	0	16.8561	0	3.7251	13.4682	0	15.4367	0	0	0	0	0	0	8.1446	0	0	0	1.6856	0	0	3.2855	0	0	0	1.8279	0	0	9.4919	0	0	0	0	0	0	5.6187	0	3.7251	13.4682	0	7.7184	0	0	0	0	0	0	8.1446	0	194	513.60492	228	542.11108	58	28.027121	2.036697	2.132915	0.188891	4,671	7.013514	33.78709	26	3.205698	0.221182	169.75276	158.76024	203.68469	79.833336	20,336	33,849.891	49.552959	11	21,592	59,225.668	252.48648	166	3,200	221	31.277716	3.021394	1.599137	1,130	520	14.054054	2.067202	19.789454	11.589372	8.128459	5.66571	3.845021	2.255815	0.53485	0.282668	0.145151	0.075543	0.040474	0.020887	3,619.5334	322.73303	4.432161	6,480	0.848003	6	3.777778	2.222222	1.938889	1.198889	0.894648	0.603316	0.535407	0.365949	0.225187	0.146341	0.06746	0.038314	0.034623	0.02032	0.015696	0.010774	0.010296	0.007786	0.005492	0.351611	24,035	88.494965	158.76024	116.55281	19.166666	82	131	0	0	46	0	30	0	0	33	0	0	0	0	0	3,410.6821	3,430.1899	3,411.0669	4,854.0483	5,180.4771	1.638243	1.630651	1.63803	1.177066	1.105752	19	10	0.9	1.199802	26.114309	18.4072	16.180216	13.897253	11.312981	8.025645	25.614309	18.118525	15.809425	13.538839	11.003988	7.47233	0.692279	0.441915	0.282311	0.180518	0.115831	0.072547	4.753957	362.39566	28.965628	14.378905	12.665955	11.256595	0.570528	0.334929	0.184742	0.105568	83.277779	0	0	1	4	0	0	0	37	41	29	29	5	5	1	1	53	-24	0.783784	-1.655173	0.172414	558.6662	0	558.6662	19.850883	132.45151	88.871826	41.095451	3.611739	30.376328	13.584602	0	7.026261	221.79761	35.589241	12.853045	28.325302	0	0	69.80706	62.016308	8.171522	272.46109	61.254311	0	8.188327	0	0	647	2-[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-3-yl]oxyethanol	{ "generated_text": "The molecule is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-(2-hydroxyethoxy)-6-methylpyridin-2-yl group at position 1 and by a (1-hydroxy-4-oxopyridin-1(2H)-yl)ethyl group at position 5. It is a member of pyrazolopyridines, a tertiary amino compound, a primary alcohol, a member of pyridines, a pyridine alkaloid and a member of oxolanes." }
FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_648	1	null	7.39794	403.39761	4.2956	3	0	7	29	1	1	3	67.919998	81.084999	103.6011	45.966	1	0	1	0	1	1	1	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	1	0	2	0	2	8	1	0	2	4	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	3	0	0	0	0	0	0	3.5797	0	2.8745	0	7.0945	25.112499	-2.2909	0	1.833	6.4705	0	-0.5557	9.214	0	0	0	0	0	6.2537	0	2.6866	0	0	16.2514	5.9467	0	46.2686	0	0	0	0	0	0	3.5797	0	1.4373	0	3.5472	3.1391	-2.2909	0	0.9165	1.6176	0	-0.5557	9.214	0	0	0	0	0	6.2537	0	2.6866	0	0	16.2514	5.9467	0	15.4229	0	0	0	0	0	0	150	498	179	430	49	19.879253	1.82199	1.984747	0.224285	2,230	5.492611	27.135094	20	2.805368	0.220811	1,369.9219	114.95968	145.19191	66	9,217	18,173	30.846611	10	9,102	34,927	153.79311	99	1,589	148	47.404083	6.185426	4.281934	661	320	11.034483	1.633769	15.687234	8.900954	6.452952	4.627788	3.111481	1.926799	0.540939	0.287128	0.146658	0.07713	0.040409	0.020943	1,799.3334	104.23069	3.508567	180	0.861383	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.399613	0.305324	0.143967	0.225806	0.090909	0.063492	0.038444	0.025844	0.022042	0.017107	0.012891	0.010528	0.006856	0.507064	9,152	67.588287	114.95968	88.75264	17.5	6	30	0	84	0	0	7	0	45	0	0	0	32	0	0	1,744	1,746.4998	1,741.3267	2,246.1162	2,386.7686	2.203352	2.200878	2.205641	1.782355	1.69604	15	8	0.875	1.731767	21.018297	13.879083	12.514108	10.379917	8.376405	6.028976	21.018297	13.879083	12.514108	10.379917	8.376405	5.828992	0.724769	0.447712	0.284412	0.172999	0.108784	0.067	3.823441	259.05508	23.485882	10.423879	7.783682	8.441861	0.577485	0.338732	0.187455	0.107387	81.083336	0	0	1	2	0	0	0	29	31	17	17	3	3	1	1	31	-14	0.586207	-1.647059	0.176471	461.07578	0	461.07578	37.226643	79.99939	56.947674	9.751966	53.393822	5.065188	0	0	0	218.69109	0	58.561817	9.706819	36.484203	0	51.488575	46.431667	77.867096	131.28377	31.029167	3.271739	7.98017	0	6.970751	648	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-4-fluorobut-1-enyl]phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(prop-2-yn-1-yl)-2-(trifluoromethoxy)pyrazole carrying an additional 4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 5. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a N-acylpiperazine, a member of pyrazoles, an organofluorine compound, a tertiary alcohol, an enol and a member of pyrazoles." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO	BACE_649	1	null	7.39794	415.43311	3.8118	4	1	8	30	1	1	3	88.150002	80.584999	109.8942	48.528999	1	0	1	0	1	1	1	0	1	1	0	1	1	0	0	0	0	0	1	0	1	0	1	1	1	0	1	0	0	0	0	0	0	1	0	3	0	2	8	1	0	2	4	0	1	1	0	0	0	0	0	1	0	1	0	1	1	1	0	2	0	0	0	0	0	0	3.6351	0	6.9421	0	7.8571	25.8873	-2.2652	0	1.958	6.8717	0	-0.4876	9.315	0	0	0	0	0	6.3643	0	2.7521	0	13.8207	16.450701	6.0135	0	29.9088	0	0	0	0	0	0	3.6351	0	2.314	0	3.9286	3.2359	-2.2652	0	0.979	1.7179	0	-0.4876	9.315	0	0	0	0	0	6.3643	0	2.7521	0	13.8207	16.450701	6.0135	0	14.9544	0	0	0	0	0	0	154	478	183	430	50	20.572401	1.827411	1.985254	0.220474	2,506	5.76092	28.076057	20	2.960873	0.224865	1,669.2837	119.59551	152.64833	67.5	10,331	19,428	34.484444	10	10,213	35,462	167.06667	108	1,772	168	44.930759	6.24609	4.271275	731	354	11.8	1.786667	16.463591	9.449922	6.84113	4.880917	3.257625	2.006932	0.548786	0.29531	0.152025	0.080015	0.041764	0.02158	2,047.2	114.7608	3.871146	180	0.88593	7	4	3.111111	1.922222	1.292222	0.92576	0.581633	0.411958	0.320949	0.160496	0.21875	0.088889	0.062222	0.037691	0.025338	0.021529	0.016156	0.012484	0.010353	0.006687	0.493412	10,821	69.699142	119.59551	91.399086	17.75	6	63	0	54	0	0	32	0	54	0	0	0	2	0	0	1,982.3988	1,984.4586	1,980.6506	2,486.9954	2,619.0139	2.144697	2.142869	2.145994	1.77002	1.695799	16	8	1	1.699988	21.725405	14.379083	12.867661	10.629917	8.553182	6.163477	21.725405	14.379083	12.867661	10.629917	8.553182	5.963493	0.72418	0.449346	0.285948	0.174261	0.109656	0.067767	3.934922	268.69971	24.523317	11.146543	8.399091	9.111673	0.574903	0.335775	0.184944	0.104995	80.583336	0	0	1	2	0	0	0	30	32	17	17	3	3	1	1	31	-14	0.566667	-1.647059	0.176471	493.64136	0	493.64136	41.069	96.637894	65.136002	9.751966	53.393822	5.065188	0	0	0	222.58749	16.638498	40.543346	9.706819	36.484203	0	51.488575	50.881031	106.61926	123.83948	31.029167	3.271739	16.168497	0	6.970751	649	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[3-[(E)-5-hydroxypent-1-enyl]phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-hydroxyethyl)pyrazole carrying additional pyridinium-1-yl and 3-(trifluoromethyl)phenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite. It is a member of pyrazoles, a member of pyridines, a member of naphthalenes, an organofluorine compound and a primary alcohol." }
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCC	BACE_650	1	null	7.39794	383.3913	4.7039	3	0	5	28	1	1	3	67.919998	74.584999	94.416397	45.214001	1	0	1	0	0	1	1	1	1	1	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	0	2	0	1	0	0	8	1	2	2	4	0	1	1	0	0	0	0	0	1	0	1	0	0	1	1	0	2	0	0	0	0	0	0	7.7399	0	2.2139	0	0	24.6761	-2.2826	9.0346	1.8192	6.1453	0	-0.5588	9.162	0	0	0	0	0	6.1953	0	2.6737	0	0	16.0987	5.9222	0	29.5529	0	0	0	0	0	0	3.8699	0	2.2139	0	0	3.0845	-2.2826	4.5173	0.9096	1.5363	0	-0.5588	9.162	0	0	0	0	0	6.1953	0	2.6737	0	0	16.0987	5.9222	0	14.7765	0	0	0	0	0	0	146	460	175	427	48	19.186106	1.816216	1.984205	0.2283	1,983	5.246032	26.206165	20	2.783389	0.217632	1,129.8309	110.24531	137.91562	62.5	8,223	15,535	27.852041	10	8,115	28,313	141.64285	91	1,418	128	40.761417	6.170674	4.26246	593	287	10.25	1.607143	15.447462	8.664097	6.183598	4.427158	2.974133	1.846314	0.551695	0.288803	0.143805	0.075037	0.039133	0.020289	1,580.4667	94.711754	3.2229	180	0.86641	7	4	3.111111	1.922222	1.292222	0.92576	0.566008	0.379204	0.285324	0.090909	0.233333	0.093023	0.064815	0.039229	0.026372	0.023144	0.017688	0.013076	0.010974	0.005682	0.521654	7,759	65.431221	110.24531	84.691978	16.25	6	30	0	54	0	0	7	0	22	0	0	0	2	0	0	1,533.5178	1,535.3906	1,531.8694	1,968.7754	2,084.7161	2.258079	2.255854	2.259713	1.828367	1.744066	14	7	1	1.758695	20.31119	13.379083	12.160554	10.129917	8.186192	5.96919	20.31119	13.379083	12.160554	10.129917	8.186192	5.769205	0.7254	0.445969	0.282804	0.171694	0.107713	0.067084	3.715016	249.1873	22.564951	9.793041	7.270227	7.892125	0.580253	0.342752	0.191323	0.111432	74.583336	0	0	1	2	0	0	0	28	30	17	17	3	3	1	1	31	-14	0.607143	-1.647059	0.176471	444.49265	28.375778	416.11688	39.209167	62.533512	56.947674	9.751966	52.503624	5.065188	0	28.375778	0	190.10574	0	40.543346	9.706819	50.821964	0	61.785709	27.205265	99.977264	105.20045	31.029167	3.271739	7.98017	0	6.970751	650	(5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is pyrazole in which the hydrogens at positions 1, 3, and 5 are substituted by a methyl, cyclohexyl, and 4-(p-cyanophenyl)-2-oxoethyl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme essential for the replication of the mycobacteria. It has a role as an antifungal agent, an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor and a bacterial metabolite. It is a member of pyrazoles, a member of cyclopropanes, a nitrile, an enol, an enone, a tertiary amino compound, a conazole antifungal drug and an imidazole antifungal drug." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)C1	BACE_652	1	null	7.39794	484.55649	-0.2869	5	5	10	34	0	7	3	126.71	92.666	119.3298	51.521	1	0	1	0	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	0	1	0	1	1	0	0	1	0	0	0	0	0	0	2	0	7	0	0	3	7	0	2	3	0	0	0	1	1	0	0	0	0	0	1	0	3	2	0	0	2	0	0	0	0	0	0	9.1517	0	17.7113	0	0	7.9747	8.0319	0	2.8712	2.5965	0	0	0	4.7329	5.9818	0	0	0	0	0	3.8267	0	49.781399	36.473099	0	0	34.817402	0	0	0	0	0	0	4.5758	0	2.5302	0	0	2.6582	1.1474	0	1.4356	0.8655	0	0	0	4.7329	5.9818	0	0	0	0	0	3.8267	0	16.5938	18.236601	0	0	17.408701	0	0	0	0	0	0	174	495	203	417	52	22.599726	1.758621	1.943903	0.210353	3,584	6.388592	31.210348	22	2.937652	0.216649	24,668.49	140.39848	181.24571	77.5	14,841	25,514	34.636677	13	14,904	43,500	210.82353	143	2,306	176	73.532234	6.109654	2.425808	847	408	12	1.823529	19.66188	12.036001	9.571076	6.988822	4.420647	3.1928	0.578291	0.334333	0.187668	0.10752	0.059738	0.036699	3,204.5	159.09435	5.041166	150	1.003	8.5	4.444445	3.631944	1.993333	1.406944	0.933107	0.854238	0.572452	0.422839	0.305073	0.236111	0.087146	0.069845	0.03761	0.028139	0.017606	0.015532	0.010801	0.009192	0.008474	0.511982	16,564	78.905418	140.39848	102.61541	20.75	14	79	0	46	0	0	76	0	98	0	0	0	4	0	0	3,201.8096	3,206.3291	3,200.0798	4,153.3022	4,419.4883	1.843998	1.8415	1.844652	1.430953	1.347732	15	8	0.875	1.652515	24.990835	16.099463	14.918917	12.041134	9.073254	6.390291	24.990835	16.099463	14.918917	12.041134	9.073254	5.701459	0.735025	0.447207	0.292528	0.185248	0.122612	0.074045	4.241732	311.02603	28.453619	12.910089	11.661966	10.804081	0.587465	0.343812	0.182065	0.094047	92.666664	0	0	2	1	0	0	0	34	36	16	16	3	3	1	1	29	-13	0.470588	-1.625	0.1875	631.9931	1.780932	630.21216	67.541542	75.655487	111.10165	0	2.646255	11.360349	0	0	35.550434	328.13739	51.696423	42.655674	36.25539	0	0	14.755086	43.175022	239.24458	108.59741	30.424416	0	40.525322	0	24.663788	652	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." }
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC	BACE_653	1	null	7.39794	379.3909	0.8389	5	0	4	28	0	1	4	102.29	69.418999	102.7921	46.505001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	0	0	0	0	1	1	1	1	0	1	0	0	1	0	0	0	0	0	0	2	0	1	0	0	8	0	0	2	5	0	1	1	0	0	0	0	0	1	3	1	1	0	1	0	0	1	0	0	0	0	0	0	7.8027	0	2.2296	0	0	22.4361	0	0	1.8018	6.1775	0	-0.6017	9.1665	0	0	0	0	0	6.1833	16.417299	2.6716	3.1879	0	16.1028	0	0	17.1565	0	0	0	0	0	0	3.9014	0	2.2296	0	0	2.8045	0	0	0.9009	1.2355	0	-0.6017	9.1665	0	0	0	0	0	6.1833	5.4724	2.6716	3.1879	0	16.1028	0	0	17.1565	0	0	0	0	0	0	154	450	190	461	51	20.284718	1.898305	2.063605	0.222032	1,836	4.857143	25.793577	24	2.577984	0.198236	471.39157	114.46201	135.95067	62	7,970	14,173	22.37755	11	8,209	25,480	131.14285	87	1,236	102	38.856598	6.550821	2.676249	553	257	9.178572	1.204082	15.372753	8.688685	6.451065	4.870778	3.083844	2.048343	0.549027	0.28028	0.140241	0.072698	0.037155	0.018966	1,421.3667	125.65923	3.012738	900	0.84084	6.5	4.666667	3.236111	2.034444	1.448611	1.134059	0.643282	0.304398	0.165324	0.049485	0.209677	0.101449	0.063453	0.039891	0.028404	0.024653	0.016082	0.009819	0.009185	0.005498	0.502615	6,533	68.435402	114.46201	85.611855	15.5	123	35	0	47	0	0	0	0	7	0	0	0	0	0	0	1,424.5536	1,426.135	1,423.7859	1,720.3168	1,807.6201	2.038547	2.036615	2.039351	1.730537	1.658886	12	6	1	1.592294	19.88854	13.468399	12.275026	11.361652	8.57665	6.760639	19.88854	13.468399	12.275026	11.361652	8.57665	6.174572	0.710305	0.434464	0.266848	0.169577	0.103333	0.063006	3.701062	265.49408	21.183815	8.589971	6.467826	6.498869	0.592625	0.374246	0.20512	0.119163	69.416664	0	0	2	2	0	0	0	28	31	22	22	4	4	1	1	40	-18	0.785714	-1.636364	0.181818	422.66354	0	422.66354	42.385132	19.633526	132.00191	43.68758	18.911983	18.943968	0	0	17.775217	129.3242	0	32.578724	46.36557	11.977283	0	8.579997	30.111975	123.84835	108.17188	49.777847	3.271739	7.98017	0	0	653	2-amino-5-(1-ethylpyrazol-4-yl)-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-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 a pyridin-3-yl group, chloro group and an ethyl group, respectively. It is a member of pyrazoles, a member of pyridines, a member of monochlorobenzenes and a tertiary amino compound." }
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C(=O)N(C2)C)C)c(F)cc1	BACE_657	1	null	7.39794	389.81131	1.5252	4	1	3	27	0	1	3	100.68	72.696999	97.650902	44.478001	1	0	1	0	0	1	0	0	1	1	0	1	1	0	1	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	2	0	1	0	0	6	0	0	3	5	0	1	1	0	1	0	0	0	1	1	1	0	0	2	0	0	1	0	0	0	0	1	0	7.7261	0	1.7507	0	0	16.1509	0	0	1.8273	5.4866	0	0.1089	8.893	0	4.3469	0	0	0	6.156	5.1296	3.0937	0	0	29.335699	0	0	17.7537	0	0	0	0	6.8349	0	3.863	0	1.7507	0	0	2.6918	0	0	0.6091	1.0973	0	0.1089	8.893	0	4.3469	0	0	0	6.156	5.1296	3.0937	0	0	14.6679	0	0	17.7537	0	0	0	0	6.8349	0	144	425.60495	170	411.11111	46	18.205276	1.770492	1.962599	0.23437	1,902	5.418803	25.720476	21	2.865274	0.235814	2,702.9812	102.95145	133.06949	60.333332	8,047	14,295.556	23.135803	11	8,131	25,218.666	140.88889	101	1,077	113	44.550598	6.502226	2.323327	613	292	10.814815	1.552812	14.662625	8.031901	6.44252	4.242578	2.944624	1.484469	0.54306	0.276962	0.149826	0.077138	0.042676	0.020908	1,508.6666	93.640625	4.343181	216	0.830886	8	4.666667	2.75	2.088889	1.111111	0.71102	0.538194	0.332326	0.205625	0.218651	0.275862	0.108527	0.059783	0.050949	0.030864	0.020912	0.01794	0.013293	0.00894	0.012147	0.58707	7,802	62.078648	102.95145	83.540749	15.416667	56	56	0	28	45	0	10	0	14	20	0	0	0	11	0	1,469.6289	1,483.1759	1,468.6257	1,927.0804	2,048.6025	2.061502	2.04793	2.062511	1.595206	1.504382	14	7	1	1.602763	20.26722	12.980871	12.780005	10.430337	8.12412	5.360715	19.76722	12.692196	12.371756	10.141662	7.957453	5.146639	0.732119	0.437662	0.287715	0.184394	0.115325	0.072488	3.683719	231.58069	22.090588	9.040694	7.298769	7.396824	0.604497	0.353953	0.175378	0.096129	72.694443	0	0	0	3	0	0	0	27	29	18	18	3	3	1	1	33	-15	0.666667	-1.666667	0.166667	421.55878	0	421.55878	49.164135	37.363598	108.6225	10.921895	12.353073	12.281507	4.699446	0	17.775217	168.3774	0	58.436535	34.443245	0	0	26.907076	65.523445	112.37342	66.489906	34.950817	7.05139	0	15.382927	0	657	N-[3-(5-amino-1,3-dimethyl-6-oxo-2H-pyrazin-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-dihydropyrazolidine-3,5-dicarboxamide which is substituted at positions 2 and 4 by 2,4-dimethylphenyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a member of pyrazolidines, a member of benzamides, an aromatic amide and a monocarboxylic acid amide." }