Split (3)

train · 1.21k rows

smiles stringlengths 17 198	CID stringlengths 6 9	Class int64 0 1	Unnamed: 3 float64	pIC50 float64 2.7 10.5	MW float64 138 1.35k	AlogP float64 -3.95 7.62	HBA int64 0 12	HBD int64 0 15	RB int64 0 40	HeavyAtomCount int64 10 97	ChiralCenterCount int64 0 10	ChiralCenterCountAllPossible int64 0 12	RingCount int64 0 7	PSA float64 16.6 525	Estate float64 23.3 275	MR float64 39.2 336	Polar float64 19.7 148	sCH3_Key int64 0 1	ssCH2_Key int64 0 1	dsCH_Key int64 0 1	aaCH_Key int64 0 1	sssCH_Key int64 0 1	tsC_Key int64 0 1	dssC_Key int64 0 1	aasC_Key int64 0 1	aaaC_Key int64 0 1	ssssC_Key int64 0 1	sNH3_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	dNH_Key int64 0 1	ssNH_Key int64 0 1	aaNH_Key int64 0 1	tN_Key int64 0 1	sssNH_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	aasN_Key int64 0 1	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_Key int64 0 1	aaO_Key int64 0 1	aOm_Key int64 0 1	sOm_Key int64 0 1	sF_Key int64 0 1	ssS_Key int64 0 1	aaS_Key int64 0 1	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	ssCH2_Cnt int64 0 25	dsCH_Cnt int64 0 4	aaCH_Cnt int64 0 22	sssCH_Cnt int64 0 14	tsC_Cnt int64 0 2	dssC_Cnt int64 0 13	aasC_Cnt int64 0 10	aaaC_Cnt int64 0 4	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 2	ssNH2_Cnt int64 0 2	dNH_Cnt int64 0 1	ssNH_Cnt int64 0 9	aaNH_Cnt int64 0 2	tN_Cnt int64 0 1	sssNH_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 4	sssN_Cnt int64 0 3	aasN_Cnt int64 0 1	sOH_Cnt int64 0 3	dO_Cnt int64 0 10	ssO_Cnt int64 0 4	aaO_Cnt int64 0 1	aOm_Cnt int64 0 4	sOm_Cnt int64 0 4	sF_Cnt int64 0 10	ssS_Cnt int64 0 2	aaS_Cnt int64 0 1	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	ssCH2_Sum float64 -0.74 82.7	dsCH_Sum float64 0 17.6	aaCH_Sum float64 0 75.9	sssCH_Sum float64 -4.79 25.7	tsC_Sum float64 0 10.4	dssC_Sum float64 -0.02 15.6	aasC_Sum float64 0 20.9	aaaC_Sum float64 0 9.04	ssssC_Sum float64 -15.56 4.35	sNH3_Sum float64 0 9.06	sNH2_Sum float64 0 17.7	ssNH2_Sum float64 0 11.3	dNH_Sum int64 0 13	ssNH_Sum float64 0 51.7	aaNH_Sum float64 0 10.9	tN_Sum float64 0 12.2	sssNH_Sum int64 0 4	dsN_Sum float64 0 14.9	aaN_Sum float64 0 18	sssN_Sum float64 0 13	aasN_Sum float64 0 4.62	sOH_Sum float64 0 51.3	dO_Sum float64 0 197	ssO_Sum float64 0 35.7	aaO_Sum float64 0 9.06	aOm_Sum float64 0 60.5	sOm_Sum float64 0 82.2	sF_Sum float64 0 150	ssS_Sum float64 0 7.67	aaS_Sum float64 0 3.71	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	ssCH2_Avg float64 -0.37 3.62	dsCH_Avg float64 0 4.59	aaCH_Avg float64 0 4.46	sssCH_Avg float64 -3.57 2.96	tsC_Avg float64 0 5.18	dssC_Avg float64 -0.01 2.99	aasC_Avg float64 0 3.35	aaaC_Avg float64 0 2.6	ssssC_Avg float64 -5.44 2.38	sNH3_Avg float64 0 9.06	sNH2_Avg float64 0 11.7	ssNH2_Avg float64 0 5.97	dNH_Avg int64 0 13	ssNH_Avg float64 0 6.98	aaNH_Avg float64 0 5.52	tN_Avg float64 0 12.2	sssNH_Avg int64 0 4	dsN_Avg float64 0 7.78	aaN_Avg float64 0 8.15	sssN_Avg float64 0 5.46	aasN_Avg float64 0 4.62	sOH_Avg float64 0 20.3	dO_Avg float64 0 21.2	ssO_Avg float64 0 10.3	aaO_Avg float64 0 9.06	aOm_Avg float64 0 15.4	sOm_Avg float64 0 21.7	sF_Avg float64 0 20.9	ssS_Avg float64 0 3.83	aaS_Avg float64 0 3.71	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	Balaban centric (BC) int64 0 249	Lopping centric (LC) int64 0 2	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..S (STD(S S)) int64 0 14	Sum of topological distances between S..F (STD(S F)) int64 0 97	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 32	Sum of topological distances between F..F (STD(F F)) int64 0 465	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 13 (RNGCNT13) int64 0 1	Ring Count 14 (RNGCNT14) int64 0 1	Ring Count 15 (RNGCNT15) int64 0 1	Ring Count 16 (RNGCNT16) int64 0 1	Atom Count (ATMCNT) int64 10 97	Bond Count (BNDCNT) int64 10 101	Atoms in Ring System (ATMRNGCNT) int64 0 39	Bonds in Ring System (BNDRNGCNT) int64 0 43	Cyclomatic number (CYCLONUM) int64 0 7	Number of ring systems (NRS) int64 -1 5	Normalized number of ring systems (NNRS) float64 -0.25 1	Ring Fusion degree (RFD) float64 -5 5	Ring perimeter (RNGPERM) int64 0 83	Ring bridge count (RNGBDGE) int64 -41 0	Molecule cyclized degree (MCD) float64 0 0.95	Ring Fusion density (RFDELTA) float64 -2.74 0	Ring complexity index (RCI) float64 -0.06 0.21	Van der Waals surface area (VSA) float64 163 1.73k	MR1 (MR1) float64 -3.5 108	MR8 (MR8) float64 154 1.65k	ALOGP1 (ALOGP1) float64 0 268	ALOGP2 (ALOGP2) float64 -5.54 206	ALOGP3 (ALOGP3) float64 20.1 548	ALOGP4 (ALOGP4) float64 -3.24 62	ALOGP5 (ALOGP5) float64 0 119	ALOGP6 (ALOGP6) float64 0 78.1	ALOGP7 (ALOGP7) float64 0 76.8	ALOGP8 (ALOGP8) float64 0 28.7	ALOGP9 (ALOGP9) float64 -0.82 53.3	ALOGP10 (ALOGP10) float64 53.8 931	PEOE1 (PEOE1) float64 -3.8 196	PEOE2 (PEOE2) float64 0 199	PEOE3 (PEOE3) float64 0 116	PEOE4 (PEOE4) float64 -0.3 123	PEOE5 (PEOE5) float64 -1.24 63.3	PEOE6 (PEOE6) float64 0 161	PEOE7 (PEOE7) float64 -3.55 110	PEOE8 (PEOE8) float64 1.92 865	PEOE9 (PEOE9) float64 -5.54 379	PEOE10 (PEOE10) float64 -2.22 122	PEOE11 (PEOE11) float64 -7.29 29.8	PEOE12 (PEOE12) float64 -3.81 80.2	PEOE13 (PEOE13) float64 -7.38 16.7	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 1 1.55k	pcp stringlengths 4 297	molt5 dict
O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C	BACE_1	1	null	9.154902	431.56979	4.4014	3	2	5	32	2	2	4	77.239998	67.251999	129.9039	58.397999	1	1	0	1	1	0	1	1	1	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	4	4	0	8	2	0	1	5	2	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	18.8929	11.1851	0	30.503099	3.6973	0	1.8755	12.3511	4.4671	1.5151	0	10.1168	0	0	6.3182	0	0	0	0	6.6793	0	0	0	18.007	9.4526	0	0	0	0	0	0	0	0	0	0	4.7232	2.7963	0	3.8129	1.8486	0	1.8755	2.4702	2.2336	1.5151	0	10.1168	0	0	6.3182	0	0	0	0	6.6793	0	0	0	18.007	9.4526	0	0	0	0	0	0	0	0	0	0	172	376	201	401	52	22.769625	1.873171	2.037148	0.209567	3,233	6.518145	30.092714	25	3.090018	0.240719	2,098.6797	128.80836	169.27316	67.5	13,991	20,553	34.261719	12	14,673	31,278	202.0625	145	1,826	126	27.327909	5.864976	1.610317	863	401	12.53125	2.09375	19.442989	11.412099	9.666773	6.400401	4.584056	2.602538	0.607593	0.32606	0.189545	0.100006	0.055903	0.030618	2,567.1096	199.81387	5.550984	1,260	0.97818	8.5	4.222222	2.5	2.293333	1.152778	0.891429	0.526042	0.419249	0.358125	0.22314	0.242857	0.082789	0.048077	0.049855	0.026199	0.021224	0.013843	0.011979	0.010533	0.007198	0.507357	15,872	74.889656	128.80836	93.826958	0	0	16.25	14	38	0	0	0	0	6	0	0	0	0	0	0	0	0	0	0	2,667.2083	2,668.6462	2,667.4497	3,036.9634	3,134.2009	1.570121	1.569283	1.569984	1.387401	1.346356	16	8	1	1.287424	22.880104	15.215147	14.780219	11.706753	9.53985	6.388276	22.880104	15.215147	14.780219	11.706753	9.53985	6.388276	0.715003	0.434718	0.289808	0.182918	0.11634	0.075156	4.247752	291.77194	25.103674	10.726644	9.652367	8.414943	0.597656	0.338535	0.173161	0.096179	67.25	0	0	0	4	0	0	0	0	0	32	35	22	23	4	3	0.75	1.333333	43	-20	0.6875	-1.818182	0.136364	568.26678	0	568.26678	66.530151	76.617577	75.472099	0	11.161491	0	4.298225	0	7.026261	327.16098	10.004236	37.570381	9.441768	0	0	53.205711	78.640335	226.85541	107.43491	37.133846	0	7.98017	0	0	1	(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide	{ "generated_text": "The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic amide and a monocarboxylic acid amide." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C	BACE_3	1	null	8.69897	591.74091	2.5499	4	3	11	42	2	3	5	125.86	96.585999	160.12421	75.639	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	1	0	0	3	6	0	12	2	0	1	6	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	3	1	0	0	0	0	0	0	0	1	0	0	12.4124	14.5122	0	46.134499	2.4791	0	1.2175	14.5296	4.6883	0	0	0	5.0513	0	6.0765	0	0	0	0	0	3.176	3.8779	17.8769	52.500198	8.0765	0	0	0	0	0	0	0	-2.7441	0	0	4.1375	2.4187	0	3.8445	1.2395	0	1.2175	2.4216	2.3441	0	0	0	5.0513	0	6.0765	0	0	0	0	0	3.176	3.8779	17.8769	17.500099	8.0765	0	0	0	0	0	0	0	-2.7441	0	0	224	541.02368	266	482.92307	74	30.224344	1.901887	2.053668	0.181895	6,374	7.40302	37.126125	31	3.098158	0.20368	11,475.836	193.23238	239.21085	89.666664	27,494	42,267.309	50.022675	15	29,026	68,352.234	303.5238	210	3,928	250	53.309444	6.793797	5.31737	1,245	575	13.690476	2.100907	24.584635	14.885323	11.569287	8.659231	5.893385	4.021217	0.585348	0.323594	0.175292	0.0984	0.053094	0.02893	5,362.1826	423.70401	5.826152	6,840	0.970782	9.5	5.111111	3.479167	3.087778	1.961945	1.375556	0.664966	0.649534	0.594383	0.410681	0.206522	0.077441	0.047016	0.044111	0.028852	0.020842	0.010555	0.010826	0.009144	0.006222	0.455309	33,941	104.11436	193.23238	134.73428	0	0	22.277779	37	133	20	0	0	0	92	32	0	0	0	0	0	0	0	0	0	5,154.1504	5,264.9639	5,154.9492	6,668.4922	6,928.9951	1.523296	1.493058	1.523064	1.187419	1.141886	17	9	0.888889	1.236754	30.104795	21.016155	19.891443	16.955809	13.039178	10.296515	29.854795	20.19504	18.544481	15.838103	12.267301	9.262631	0.710828	0.439023	0.280977	0.179978	0.110516	0.069124	4.922265	438.77701	33.851601	15.392702	11.673326	12.406371	0.586253	0.34848	0.181393	0.106484	96.138885	0	0	1	3	1	0	0	0	0	42	46	25	30	5	0	0	0	60	-30	0.595238	-2.4	0	716.65753	1.780932	714.87659	75.255295	111.24863	113.07536	20.673861	11.951725	9.749552	4.298225	0	0	370.40488	27.87048	17.938335	6.779002	33.175568	0	70.365707	47.941147	192.40652	255.75255	23.654478	0.230159	15.87979	0	24.663788	3	[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C	BACE_5	1	null	8.69897	629.71283	3.5086	3	3	11	44	2	3	5	116.63	116.336	159.6347	74.728996	1	1	0	1	1	0	1	1	1	1	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	1	0	0	0	1	0	0	2	6	0	12	2	0	1	6	2	1	0	0	1	0	1	0	0	0	0	0	1	1	1	3	0	0	0	0	3	0	0	0	1	0	0	8.4596	13.3129	0	41.798302	2.0369	0	1.0768	11.5285	4.517	-3.8731	0	0	4.6527	0	5.9065	0	0	0	0	0	3.0949	3.8059	17.655899	52.211201	0	0	0	0	47.596401	0	0	0	-2.8136	0	0	4.2298	2.2188	0	3.4832	1.0185	0	1.0768	1.9214	2.2585	-3.8731	0	0	4.6527	0	5.9065	0	0	0	0	0	3.0949	3.8059	17.655899	17.4037	0	0	0	0	15.8655	0	0	0	-2.8136	0	0	238	667.02368	282	552.9231	78	30.917492	1.846154	2.019137	0.179845	7,300	7.716702	38.558411	34	3.076592	0.202943	104,868.39	206.26669	254.57079	97.166664	31,306	53,828.23	53.636364	17	32,896	96,338.844	331.81818	228	4,568	236	79.771835	6.762085	5.691998	1,311	609	13.840909	2.135331	24.81028	15.089897	11.915895	8.779391	5.96858	4.080145	0.56387	0.314373	0.16783	0.095428	0.051901	0.028139	6,184.9824	467.44318	6.301941	6,840	0.943119	11.5	6	3.854167	3.345556	2.198056	1.457188	0.696216	0.723608	0.674383	0.443738	0.239583	0.084507	0.049412	0.04521	0.030529	0.021429	0.010711	0.011671	0.009774	0.006339	0.502827	40,508	109.99532	206.26669	139.90884	0	0	25.027779	37	90	20	141	0	0	41	17	165	0	0	0	48	0	6	0	0	5,937.2485	6,056.7974	5,933.6045	7,684.6641	8,042.3667	1.50537	1.477665	1.505915	1.175539	1.125017	17	9	0.888889	1.229855	31.89769	21.689474	21.680119	17.4946	13.343642	10.649438	31.64769	20.868361	20.333157	16.376896	12.571765	9.615553	0.719266	0.434758	0.286383	0.17801	0.10932	0.068683	5.005308	467.85724	35.625805	15.255342	12.066371	12.351906	0.598431	0.344876	0.174274	0.103876	115.88889	0	0	1	3	1	0	0	0	0	44	48	25	30	5	0	0	0	60	-30	0.568182	-2.4	0	714.41241	1.780932	712.63153	62.561653	111.24863	113.07536	10.921895	68.653397	4.684363	4.298225	0	0	338.9689	18.118513	17.938335	6.779002	87.23098	0	78.945702	39.361153	179.71288	220.4613	23.654478	0.230159	15.87979	0	26.100143	5	[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1	BACE_7	1	null	8.69897	645.78009	3.1973	5	4	18	45	3	4	3	150.45	117.752	167.17931	76.557999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	2	9	0	11	3	0	2	6	0	0	0	0	1	0	2	0	0	0	0	1	0	0	1	4	0	0	0	0	2	0	0	0	1	0	0	9.4452	22.1091	0	36.474602	2.005	0	1.703	9.9014	0	0	0	0	4.9933	0	11.1528	0	0	0	0	5.748	0	0	17.9865	72.992599	0	0	0	0	35.698002	0	0	0	-2.6971	0	0	4.7226	2.4566	0	3.3159	0.6683	0	0.8515	1.6502	0	0	0	0	4.9933	0	5.5764	0	0	0	0	5.748	0	0	17.9865	18.248199	0	0	0	0	17.849001	0	0	0	-2.6971	0	0	220	625.02368	246	494.46155	64	30.106562	1.80602	1.952352	0.182251	7,848	7.927273	39.389729	23	3.195577	0.200324	112,241.89	203.27359	262.44897	98.666664	32,201	53,233.152	61.084446	13	32,477	87,812	348.79999	230	5,346	277	86.635063	6.664898	5.564315	1,352	658	14.622222	1.975309	26.014671	15.901069	11.97124	8.024185	5.510188	3.30198	0.578104	0.338321	0.19002	0.10992	0.061912	0.037101	7,349.6665	277.60196	5.665988	216	1.014962	11	4.222222	3.375	2.546667	1.701389	1.306122	1	0.91736	0.549375	0.520865	0.234043	0.067019	0.052734	0.039179	0.024658	0.01765	0.012658	0.011187	0.006782	0.006678	0.465912	43,255	104.97761	203.27359	143.75334	0	0	26.277779	36	112	22	72	0	0	58	18	96	0	0	0	20	0	4	0	0	6,549.1367	6,850.1382	6,546.8896	8,534.8574	8,827.8662	2.019142	1.933893	2.01959	1.552177	1.501007	19	10	0.9	1.69727	33.071415	22.343088	20.713106	15.171983	12.369921	8.201917	32.821415	21.489534	19.403936	14.337819	11.519968	7.393702	0.729365	0.457224	0.307999	0.196408	0.129438	0.083075	5.13693	439.99893	39.817539	20.79217	19.232988	18.397623	0.570265	0.312986	0.16202	0.088391	117.30556	0	0	0	3	0	0	0	0	0	45	47	18	18	3	3	1	1	33	-15	0.4	-1.666667	0.166667	811.08026	1.780932	809.29938	78.139679	91.945724	169.23366	21.84379	10.296313	11.360349	0	0	35.550434	392.71033	18.41943	52.097443	76.124863	0	0	63.830162	52.390511	263.78134	190.54213	45.370659	0	23.859961	0	24.663788	7	[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2	BACE_9	1	null	8.60206	556.71503	4.701	4	3	5	41	3	3	6	97.169998	87.084999	148.33389	72.183998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	1	1	0	0	0	0	0	0	0	0	0	0	1	11	0	10	3	0	2	6	0	1	0	0	1	0	1	0	0	0	0	0	0	1	1	2	1	0	0	0	0	0	0	0	0	0	0	4.8664	33.204399	0	40.714001	5.114	0	2.503	17.357401	0	1.5774	0	0	5.5841	0	6.1918	0	0	0	0	0	0	3.6038	18.574699	34.3941	9.9033	0	0	0	0	0	0	0	0	0	0	4.8664	3.0186	0	4.0714	1.7047	0	1.2515	2.8929	0	1.5774	0	0	5.5841	0	6.1918	0	0	0	0	0	0	3.6038	18.574699	17.1971	9.9033	0	0	0	0	0	0	0	0	0	0	224	489	266	508	70	31.205173	2.024691	2.140634	0.179014	5,704	6.956098	36.09338	33	2.961944	0.194935	332.2514	190.32112	230.18575	87.5	25,424	37,163	37.713264	14	27,710	58,618	278.2439	194	3,454	191	44.904354	6.405833	2.097768	1,166	525	12.804878	1.701368	23.980251	15.336926	12.224273	8.784937	6.783939	4.67231	0.584884	0.333411	0.185216	0.103352	0.059508	0.03513	4,234.728	423.25238	5.342304	63,840	1.000234	9.5	4.444445	3.0625	2.866667	1.541667	1.217143	0.939236	0.587302	0.42375	0.326395	0.206522	0.069444	0.04375	0.041546	0.020833	0.016015	0.012866	0.009035	0.007705	0.006044	0.427717	28,403	103.23085	190.32112	123.38963	0	0	20.75	16	67	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	4,927.8569	4,932.1318	4,928.5854	6,046.0718	6,338.3906	1.306653	1.305486	1.306459	1.066643	1.017952	16	8	1	1.134873	28.398766	19.909748	18.290154	15.258466	12.806149	9.730279	28.398766	19.909748	18.290154	15.258466	12.34276	9.730279	0.692653	0.432821	0.277124	0.179511	0.112207	0.07316	4.890214	437.67526	31.00189	14.853516	11.787755	11.231392	0.587253	0.34685	0.183897	0.107534	87.083336	0	1	0	4	0	0	1	0	0	41	46	33	37	6	2	0.333333	3	72	-35	0.804878	-2.121212	0.060606	708.03729	1.780932	706.25641	72.883438	95.887131	97.218269	20.673861	12.641653	5.065188	0	0	0	403.66779	27.87048	35.876671	6.779002	0	0	53.205711	68.418541	299.00003	140.68362	28.755558	0	15.87979	6.904104	24.663788	9	[(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O	BACE_12	1	null	8.522879	621.73712	3.6923	4	3	13	45	3	3	4	106.56	112.169	168.04111	76.471001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	3	8	0	11	3	0	3	7	0	0	0	0	1	0	1	0	0	0	0	0	2	0	1	3	0	0	0	0	2	0	0	0	0	0	0	13.9518	20.937901	0	37.788601	2.2392	0	4.0337	11.491	0	0	0	0	4.6863	0	5.8331	0	0	0	0	0	8.2655	0	18.126699	55.662201	0	0	0	0	35.7188	0	0	0	0	0	0	4.6506	2.6172	0	3.4353	0.7464	0	1.3446	1.6416	0	0	0	0	4.6863	0	5.8331	0	0	0	0	0	4.1327	0	18.126699	18.5541	0	0	0	0	17.8594	0	0	0	0	0	0	228	627	264	574	72	31.035275	1.836735	1.993063	0.179503	7,604	7.680808	39.137543	27	3.202174	0.195785	181,980.69	210.2218	261.07846	99	31,748	51,890	58.174816	15	32,516	85,822	337.95557	223	5,173	259	75.660065	6.700946	2.720497	1,369	654	14.533334	2.011852	26.139423	15.600613	11.727835	7.968093	5.894897	3.404382	0.580876	0.325013	0.177694	0.094858	0.054582	0.03067	6,671.6665	373.99661	5.638259	1,296	0.975038	10	4.666667	4	2.911111	1.701389	1.383673	1.086806	0.818594	0.558125	0.512397	0.208333	0.070707	0.055556	0.039339	0.021813	0.017296	0.013254	0.010106	0.007442	0.007426	0.443845	41,371	109.55843	210.2218	135.57539	0	0	25.5	39	90	0	70	0	0	42	0	72	0	0	0	0	0	4	0	0	6,533.8335	6,541.5552	6,531.7466	8,125.8208	8,576.124	1.694419	1.692533	1.694762	1.372559	1.303545	19	10	0.9	1.462619	32.509495	21.586958	19.334038	15.524338	13.097372	8.61004	32.509495	21.586958	19.334038	15.524338	13.097372	8.61004	0.722433	0.449728	0.29294	0.184814	0.121272	0.077568	5.053276	465.96933	37.696796	18.591265	14.897297	15.574025	0.573995	0.334526	0.185978	0.101268	112.16666	0	0	0	4	0	0	0	0	0	45	48	24	24	4	4	1	1	44	-20	0.533333	-1.666667	0.166667	803.43402	1.780932	801.65308	87.592743	111.01847	120.06608	0	12.653861	11.360349	0	0	35.550434	425.19211	18.41943	53.815006	43.739349	0	0	63.511436	73.922485	295.37277	164.7838	33.334564	0.319971	23.571255	7.98017	24.663788	12	1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-formylated amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1	BACE_13	1	null	8.522879	619.71802	3.0942	3	4	13	43	2	3	4	123.73	114.502	160.57919	72.706001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	1	8	0	12	2	0	1	6	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	0	0	0	0	3	0	0	0	1	0	0	4.5309	18.9228	0	41.882198	2.0987	0	1.1309	11.4516	0	-3.8632	0	0	4.6738	0	11.9281	0	0	0	0	0	3.3579	0	17.6896	52.563599	0	0	0	0	47.6553	0	0	0	-2.6814	0	0	4.5309	2.3653	0	3.4902	1.0494	0	1.1309	1.9086	0	-3.8632	0	0	4.6738	0	5.9641	0	0	0	0	0	3.3579	0	17.6896	17.5212	0	0	0	0	15.8851	0	0	0	-2.6814	0	0	222	633.02368	255	500.92307	67	29.701097	1.842857	1.995158	0.183491	7,064	7.822813	38.066448	28	3.220569	0.20994	33,437.805	193.75096	248.33498	95.166664	29,713	51,064.617	55.222282	14	30,666	89,494.461	328.55814	223	4,539	227	79.971184	6.603701	5.690142	1,284	610	14.186047	2.236885	24.277281	14.949553	11.394562	8.004324	5.728093	3.21143	0.564588	0.32499	0.175301	0.101321	0.05845	0.031485	6,251	366.17578	6.427479	1,296	0.974971	11	5.111111	3.1875	2.537778	1.930556	1.262857	0.640625	0.694633	0.565	0.338945	0.23913	0.078632	0.047575	0.039043	0.028391	0.018302	0.009421	0.011026	0.008692	0.005136	0.480212	39,471	102.91247	193.75096	137.23941	0	0	25.027779	36	92	22	138	0	0	41	17	165	0	0	0	48	0	6	0	0	5,807.1636	5,930.9429	5,803.6821	7,648.2646	8,026.5366	1.657562	1.625039	1.658152	1.272472	1.214701	18	9	1	1.370862	31.286959	21.278791	20.74408	15.760329	12.767984	8.495902	31.036959	20.457676	19.439394	14.657866	11.751502	7.868361	0.72179	0.444732	0.299068	0.185543	0.119913	0.077141	5.004319	429.7944	36.164654	16.937037	15.183266	14.244699	0.584911	0.32643	0.167757	0.094513	114.05556	0	0	0	4	0	0	0	0	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	734.80536	1.780932	733.02441	61.439693	119.82863	119.12807	0	64.35173	9.368727	0	0	0	360.68851	18.41943	24.717337	6.779002	87.23098	0	78.945702	56.490665	196.75798	189.56383	33.920502	0	15.87979	0	26.100143	13	[(2R,3S)-3-[[3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C	BACE_14	1	null	8.522879	650.85107	3.7235	4	5	15	46	3	4	4	152.83	107.418	180.83611	81.755997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	3	8	0	13	4	0	2	5	0	0	0	0	1	0	3	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	12.9625	24.5553	0	48.374599	6.3943	0	3.2469	10.9618	0	0	0	0	5.139	0	18.7792	0	0	0	0	0	3.0324	0	18.440901	72.112	0	0	0	0	0	0	0	0	-2.9615	0	0	4.3208	3.0694	0	3.7211	1.5986	0	1.6234	2.1924	0	0	0	0	5.139	0	6.2597	0	0	0	0	0	3.0324	0	18.440901	18.028	0	0	0	0	0	0	0	0	-2.9615	0	0	232	551.02368	265	482.76923	70	31.898321	1.858586	2.000589	0.177058	8,335	8.05314	40.109024	27	3.323704	0.201751	44,291.391	213.97841	270.12289	98.166664	35,011	52,461.461	61.277882	14	36,173	80,647.539	362.3913	249	5,216	296	64.268784	6.851758	5.557057	1,491	709	15.413043	2.326087	27.283686	16.833261	12.772727	8.690471	6.222011	3.355996	0.593124	0.343536	0.190638	0.105981	0.059827	0.031364	7,525.6665	412.98221	6.619025	1,296	1.030608	10	4.666667	3.5	2.786667	2.090278	1.604082	0.817708	0.777274	0.60375	0.450464	0.204082	0.069652	0.05	0.037658	0.025491	0.019326	0.01062	0.010648	0.008271	0.006256	0.435746	47,770	110.98436	213.97841	146.14822	0	0	25.027779	70	171	35	0	0	0	84	30	0	0	0	0	0	0	0	0	0	6,938.5073	7,070.749	6,939.7573	9,172.8232	9,616.2168	1.692254	1.66269	1.69195	1.285625	1.225425	20	10	1	1.411371	33.355873	22.939402	21.48329	16.099312	13.395274	8.726579	33.105873	22.045063	20.13361	15.363609	12.536793	8.121718	0.719693	0.449899	0.300502	0.187361	0.120546	0.075904	5.205349	471.66537	39.28849	19.775335	17.331297	16.890068	0.575414	0.322383	0.172442	0.097457	106.97222	0	0	0	4	0	0	0	0	0	46	49	24	24	4	4	1	1	44	-20	0.521739	-1.666667	0.166667	845.98022	1.780932	844.19934	86.636002	128.40863	155.08244	0	4.126243	14.05309	0	0	0	457.67386	18.41943	49.434673	6.779002	33.795429	-0.87756	92.293793	75.376389	291.5567	181.6212	48.507313	0.55013	15.87979	7.98017	24.663788	14	[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-3-[[3-(ethylamino)-5-(N-methylsulfonylanilino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of GGTI-2133 free base. The major species at pH 7.3. It is a conjugate acid of a GGTI-2133 free base." }
S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_15	1	null	8.39794	561.65228	2.7232	3	3	11	38	5	5	3	117.6	104.556	140.0468	61.278	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	1	0	0	0	4	5	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	1	1	2	0	0	0	4	0	0	1	0	0	0	18.3498	10.3862	0	23.2859	3.1168	0	0	10.2041	0	-2.2417	0	9.2477	5.0976	0	0	0	0	0	0	0	0	0	17.6728	17.700399	15.1235	0	0	0	68.501701	0	0	0.1104	0	0	0	4.5874	2.0772	0	3.881	0.7792	0	0	1.7007	0	-1.1209	0	9.2477	5.0976	0	0	0	0	0	0	0	0	0	17.6728	17.700399	7.5618	0	0	0	17.125401	0	0	0.1104	0	0	0	198	589.1322	228	461.63635	61	24.561384	1.714286	1.908566	0.201778	5,168	7.351351	34.545589	26	3.23137	0.227267	401,402.97	162.66774	212.28659	86.333336	21,190	36,869.273	46.63158	15	21,190	62,158	272	194	2,964	174	76.405563	6.560563	5.996195	1,100	536	14.105263	2.32133	22.147554	12.613874	11.048679	6.92581	4.761766	2.962333	0.58283	0.315347	0.187266	0.09894	0.056021	0.032199	4,411.1665	196.52979	6.309306	216	0.946041	12	5.111111	3.5	2.808889	1.666667	1.202449	0.881944	0.698917	0.50125	0.384144	0.3	0.086629	0.057377	0.049279	0.028249	0.02038	0.015206	0.013978	0.010665	0.008731	0.581763	28,110	89.41391	162.66774	120.10982	0	0	23.361111	9	52	11	62	0	0	44	22	110	0	0	0	37	0	27	0	0	4,309.084	4,383.2778	4,304.6597	5,813.6445	6,137.4961	1.887922	1.853235	1.889314	1.434201	1.368851	18	9	1	1.578969	28.539022	18.380833	18.674009	13.623326	10.805736	7.990486	28.250347	17.683908	17.885721	12.918208	9.919109	7.243449	0.74343	0.442098	0.303148	0.184546	0.116695	0.078733	4.510464	359.38205	32.77515	13.953197	12.356284	12.034689	0.601065	0.330844	0.161428	0.093315	104.25926	0	0	0	3	0	0	0	0	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	686.81421	1.780932	685.03326	77.426353	73.423126	79.82579	9.751966	61.994183	15.429726	0	0	17.775217	351.18784	38.175629	12.853045	34.672932	54.055416	0	56.657166	35.376312	192.23645	193.71867	33.514153	0.980913	8.188327	0	26.385181	15	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_16	1	null	8.39794	582.70111	4.4562	4	3	15	42	2	2	3	95.480003	103.836	159.0278	72.775002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	4	7	0	10	2	0	2	8	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	17.7579	18.793699	0	34.4081	1.9362	0	2.6402	14.07	0	0	0	0	4.9232	0	5.8629	0	0	0	0	0	4.2754	0	17.687	36.496101	8.0346	0	0	0	35.289001	0	0	0	0	0	0	4.4395	2.6848	0	3.4408	0.9681	0	1.3201	1.7587	0	0	0	0	4.9232	0	5.8629	0	0	0	0	0	4.2754	0	17.687	18.2481	8.0346	0	0	0	17.644501	0	0	0	0	0	0	206	581	234	524	63	28.144903	1.8	1.954466	0.188495	6,711	7.794425	37.43996	22	3.249694	0.213763	114,064.24	184.08908	241.30664	92.5	27,510	45,529	56	13	27,658	74,782	319.57144	213	4,476	250	63.845158	6.478394	2.403051	1,261	614	14.619047	2.113379	24.830402	14.424637	10.589067	6.942009	4.97714	2.876774	0.5912	0.327833	0.179476	0.096417	0.055302	0.031613	6,069.8335	245.26237	5.983928	216	0.983498	10	4	3.375	2.448889	1.493056	1.141225	0.805556	0.748299	0.405	0.430058	0.227273	0.067797	0.053571	0.038264	0.02297	0.017557	0.012205	0.011512	0.006532	0.007168	0.457682	37,230	97.461708	184.08908	126.81239	0	0	24.25	20	76	0	52	0	0	54	0	80	0	0	0	0	0	4	0	0	5,689.5356	5,696.5649	5,687.6167	7,222.7295	7,646.9219	1.911423	1.909195	1.911839	1.522161	1.441586	19	10	0.9	1.625685	30.64769	20.124962	17.73632	13.758643	11.366273	7.540686	30.64769	20.124962	17.73632	13.758643	11.366273	7.540686	0.729707	0.457386	0.300616	0.191092	0.126292	0.082865	4.925508	401.07263	36.351559	18.755434	15.640712	16.233078	0.567234	0.325668	0.177926	0.096991	103.83334	0	0	0	3	0	0	0	0	0	42	44	18	18	3	3	1	1	33	-15	0.428571	-1.666667	0.166667	778.19788	1.780932	776.41693	92.800079	102.43847	94.147575	9.751966	12.653861	16.425537	0	0	35.550434	414.42993	28.171394	35.876671	43.034393	0	0	37.771442	88.436226	261.31158	200.34628	35.014828	0	23.571255	0	24.663788	16	[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of (R)-oxpoconazole. It is a conjugate acid of a (R)-oxpoconazole. It is an enantiomer of a (S)-oxpoconazole(1+)." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](OCc2ccccc2)C1	BACE_17	1	null	8.30103	608.7384	4.2801	4	3	14	44	4	4	4	95.480003	106.335	165.84489	75.670998	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	3	8	0	11	4	0	2	7	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	14.0524	21.7342	0	38.436298	5.6351	0	2.7211	12.0733	0	0	0	0	5.0671	0	6.0078	0	0	0	0	0	4.305	0	18.329901	36.953098	9.9235	0	0	0	35.762901	0	0	0	0	0	0	4.6841	2.7168	0	3.4942	1.4088	0	1.3606	1.7248	0	0	0	0	5.0671	0	6.0078	0	0	0	0	0	4.305	0	18.329901	18.476601	9.9235	0	0	0	17.8815	0	0	0	0	0	0	222	595	255	542	66	30.62981	1.859155	2.005979	0.180687	7,515	7.943975	38.814991	26	3.350478	0.208477	99,954.82	199.32413	255.66859	96.5	31,481	50,567	62.026859	14	32,368	82,568	341.59091	226	5,086	282	67.3564	6.640367	2.396368	1,396	666	15.136364	2.297521	25.76956	15.500874	11.721855	7.971428	5.505893	3.580461	0.585672	0.329806	0.183154	0.099643	0.056183	0.033152	6,602.7666	378.2749	5.885882	1,080	0.989417	10	4.222222	3.409722	2.547778	1.646111	1.111111	0.99054	0.802737	0.457508	0.462302	0.212766	0.065972	0.051662	0.037467	0.023185	0.015015	0.013207	0.010996	0.006828	0.007579	0.4371	42,653	104.79169	199.32413	132.76627	0	0	24.75	20	68	0	52	0	0	45	0	74	0	0	0	0	0	4	0	0	6,452.6069	6,459.2993	6,450.7041	8,271.6123	8,736.5352	1.611934	1.610355	1.612232	1.270988	1.20634	20	10	1	1.389567	31.639254	21.159437	18.900888	14.990142	12.045546	8.508372	31.639254	21.159437	18.900888	14.990142	12.045546	8.12229	0.719074	0.450201	0.295326	0.187377	0.122914	0.078857	5.118979	441.26126	36.713715	18.432276	16.521894	15.379938	0.57197	0.327866	0.180327	0.099804	106.33334	0	0	1	3	0	0	0	0	0	44	47	23	23	4	4	1	1	42	-19	0.522727	-1.652174	0.173913	797.4021	1.780932	795.62115	86.517632	111.01847	104.15181	0	12.653861	11.360349	0	0	35.550434	436.14954	28.423664	35.876671	43.034393	0	0	63.511436	73.922485	271.73093	202.24306	30.424416	0	23.571255	0	24.663788	17	1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dipeptide famoyl-L-prolinamide. It is a conjugate acid of a dihydroeremoquine." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CN(Cc2ccccc2)C1=O	BACE_19	1	null	8.30103	607.71051	3.6746	4	3	13	44	3	3	4	106.56	110.669	162.8506	74.636002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	3	7	0	11	3	0	3	7	0	0	0	0	1	0	1	0	0	0	0	0	2	0	1	3	0	0	0	0	2	0	0	0	0	0	0	13.8931	17.771	0	37.241299	2.0258	0	3.8253	11.2255	0	0	0	0	4.4819	0	5.7346	0	0	0	0	0	8.0266	0	17.7568	54.741501	0	0	0	0	35.389099	0	0	0	0	0	0	4.631	2.5387	0	3.3856	0.6753	0	1.2751	1.6036	0	0	0	0	4.4819	0	5.7346	0	0	0	0	0	4.0133	0	17.7568	18.2472	0	0	0	0	17.694599	0	0	0	0	0	0	224	623	260	570	69	30.342129	1.833333	1.992906	0.181542	7,246	7.659619	38.534847	27	3.216544	0.200104	180,863.69	202.69482	254.12271	97	30,296	49,958	57.851238	15	31,052	83,388	329.36365	218	4,900	256	74.513481	6.633045	2.71383	1,339	639	14.522727	2.046488	25.432316	15.100613	11.398127	7.728206	5.480223	3.355399	0.578007	0.32129	0.175356	0.093111	0.053206	0.029694	6,350.9668	363.84918	5.61825	1,080	0.963869	10	4.666667	4.006945	2.742778	1.722778	1.334785	1.084255	0.790895	0.547508	0.48281	0.212766	0.071795	0.058072	0.038631	0.02297	0.017563	0.013901	0.010407	0.007711	0.007544	0.453815	39,457	106.44428	202.69482	132.57539	0	0	25	38	90	0	70	0	0	42	0	72	0	0	0	0	0	4	0	0	6,214.7681	6,222.0986	6,212.6963	7,722.2158	8,148.9185	1.672102	1.670245	1.672458	1.355781	1.287847	19	10	0.9	1.44051	31.802389	21.086958	18.980484	15.282756	12.503256	8.572533	31.802389	21.086958	18.980484	15.282756	12.503256	8.269784	0.722782	0.448659	0.292007	0.18413	0.121391	0.076572	5.015575	450.1713	36.713715	17.868479	15.114093	14.909505	0.575676	0.335263	0.185581	0.101422	110.66666	0	0	1	3	0	0	0	0	0	44	47	23	23	4	4	1	1	42	-19	0.522727	-1.652174	0.173913	777.06976	1.780932	775.28888	83.143379	111.01847	120.06608	0	12.653861	11.360349	0	0	35.550434	403.27722	18.41943	53.815006	43.034393	0.704958	0	63.511436	73.922485	273.45789	129.94617	63.722828	0.319971	23.571255	7.98017	24.663788	19	1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-3-ium-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-formylated amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S(=O)(=O)(N1C[C@@H]([NH2+]CC1)[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1)c1ccccc1	BACE_20	1	null	8.30103	657.79077	3.502	4	3	13	46	3	4	4	132.00999	118.419	171.6935	78.388	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	8	0	11	3	0	2	7	0	0	0	0	1	0	1	0	0	0	0	0	2	0	1	4	0	0	0	0	2	0	0	0	1	0	0	13.9384	20.3606	0	35.816601	2.9313	0	2.5489	10.4542	0	0	0	0	4.9018	0	5.8968	0	0	0	0	0	7.8933	0	18.3876	72.5718	0	0	0	0	35.8381	0	0	0	-3.0221	0	0	4.6461	2.5451	0	3.2561	0.9771	0	1.2745	1.4935	0	0	0	0	4.9018	0	5.8968	0	0	0	0	0	3.9467	0	18.3876	18.143	0	0	0	0	17.919001	0	0	0	-3.0221	0	0	236	647.02368	275	519.23077	76	31.322958	1.809836	1.975722	0.178677	8,033	7.761353	39.76643	29	3.224679	0.19347	320,039.88	218.01958	268.44229	100.66666	33,453	54,689.152	58.706993	16	34,181	90,629.844	349.26086	231	5,440	260	88.5327	6.717036	5.708231	1,404	672	14.608696	2.017013	26.754778	16.186033	12.505953	8.737369	6.459723	3.768795	0.581626	0.330327	0.181246	0.099288	0.058196	0.032772	7,045	386.60492	5.763153	1,296	0.990982	11.5	5.777778	4.5625	2.755556	2.006944	1.402449	1.059028	0.921139	0.62375	0.62412	0.234694	0.083736	0.060033	0.035328	0.025087	0.017531	0.013074	0.011372	0.007997	0.008434	0.488851	44,113	113.15655	218.01958	145.86247	0	0	26.277779	39	123	23	70	0	0	78	27	98	0	0	0	20	0	4	0	0	6,540.0015	6,857.7817	6,537.6074	8,553.2744	8,762.4961	1.794509	1.7152	1.794936	1.385313	1.353308	19	10	0.9	1.472951	33.682148	22.708965	21.479187	17.452414	14.382524	9.70817	33.432148	21.920292	20.160255	16.124783	13.277192	8.708877	0.726786	0.447353	0.292178	0.183236	0.119614	0.075729	5.063793	483.83066	39.172676	18.569902	14.646966	15.813755	0.580797	0.339484	0.183637	0.099839	117.97222	0	0	0	4	0	0	0	0	0	46	49	24	24	4	4	1	1	44	-20	0.521739	-1.666667	0.166667	809.25696	1.780932	807.47601	87.095695	110.94519	127.94301	0	10.007607	12.522928	0	0	35.550434	425.19211	18.41943	35.876671	43.034393	33.433266	0	46.35144	88.436226	245.36667	227.19496	22.982132	-0.07328	23.571255	0	24.663788	20	1-N-[(1S,2S)-1-[(2R)-4-(benzenesulfonyl)piperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide	{ "generated_text": "The molecule is an 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." }
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1	BACE_22	1	null	8.30103	643.83533	3.1848	5	4	17	47	5	5	4	124.58	105.751	181.6313	82.794998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4	8	0	14	4	0	3	4	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	18.163601	22.893999	0	56.169601	6.307	0	5.2847	11.2632	0	0.8358	0	0	5.2483	0	13.0185	0	0	0	0	0	4.4557	0	18.7598	58.679401	8.261	0	0	0	0	0	0	0	0	0	0	4.5409	2.8617	0	4.0121	1.5768	0	1.7616	2.8158	0	0.8358	0	0	5.2483	0	6.5093	0	0	0	0	0	4.4557	0	18.7598	19.559799	8.261	0	0	0	0	0	0	0	0	0	0	236	561	274	542	74	32.591469	1.861386	2.000577	0.175165	8,540	7.900093	40.531857	27	3.217047	0.191496	51,796.035	222.15707	276.06052	101	35,667	54,774	64.174736	14	36,617	85,930	363.40427	242	5,706	303	56.759327	7.313022	2.301693	1,407	673	14.319149	2.184699	28.153931	16.771231	12.702636	9.483313	6.385445	4.018303	0.59902	0.335425	0.186803	0.107765	0.06024	0.034942	7,761.6001	417.14169	5.791264	1,080	1.006274	10	5.555556	3.569444	2.899444	2.007778	1.265306	1.020019	0.865237	0.680949	0.547705	0.2	0.081699	0.048236	0.038659	0.025415	0.016222	0.011861	0.009832	0.007738	0.006086	0.439662	47,122	114.1088	222.15707	141.21779	0	0	25.5	33	125	0	0	0	0	92	0	0	0	0	0	0	0	0	0	0	7,528.8213	7,537.0337	7,530.1694	9,588.4043	10,134.823	1.662608	1.660741	1.662308	1.306995	1.236819	18	9	1	1.475004	33.812981	22.661072	19.804771	16.368834	12.830084	8.775095	33.812981	22.661072	19.804771	16.368834	12.830084	8.519352	0.719425	0.453221	0.291247	0.186009	0.121039	0.077449	5.229728	490.17526	39.7808	20.144896	16.262966	17.05064	0.571251	0.337164	0.181422	0.099327	105.75	0	0	1	3	0	0	0	0	0	47	50	23	23	4	4	1	1	42	-19	0.489362	-1.652174	0.173913	886.61005	1.780932	884.8291	100.64436	131.22208	130.67935	9.751966	7.938765	5.065188	0	0	0	501.30832	28.171394	60.594009	7.48396	0	0	128.02078	38.272877	284.44812	254.67233	28.15395	7.98017	24.148668	0	24.663788	22	None	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin." }
s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2	BACE_23	1	null	8.259637	593.7998	3.1143	6	3	12	42	4	4	5	138.42	88.334	163.9319	73.876999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	1	0	0	0	0	5	7	0	8	4	0	1	6	0	2	0	0	1	0	1	0	0	0	0	2	0	0	1	1	2	0	0	0	0	0	1	0	0	0	0	24.2596	21.564699	0	31.186199	6.1966	0	1.5734	16.0616	0	3.6293	0	0	5.619	0	6.317	0	0	0	0	13.6029	0	0	18.6765	18.142099	18.631599	0	0	0	0	0	2.6241	0	0	0	0	4.8519	3.0807	0	3.8983	1.5491	0	1.5734	2.6769	0	1.8146	0	0	5.619	0	6.317	0	0	0	0	6.8015	0	0	18.6765	18.142099	9.3158	0	0	0	0	0	2.6241	0	0	0	0	226	493.44446	264	493.66666	64	30.106562	1.894737	2.047916	0.182251	6,402	7.43554	37.120396	32	3.021725	0.203123	16,831.451	190.57248	239.44707	90	27,574	39,701.668	48.714287	15	29,055	59,729.332	304.85715	211	3,942	198	42.584404	5.894969	2.114928	1,228	569	13.547619	1.781179	25.429935	15.053041	13.198152	7.947815	5.997203	4.058375	0.605475	0.32724	0.196987	0.098121	0.057116	0.031956	5,521.6523	436.30487	5.896851	4,200	0.98172	11.5	4.666667	3.152778	2.623333	1.416667	1.419592	0.881059	0.760141	0.655941	0.515766	0.25	0.071795	0.049262	0.039747	0.020833	0.021509	0.012957	0.011345	0.009506	0.007475	0.486955	33,787	102.22503	190.57248	129.57506	0	0	21.944445	45	106	31	0	0	0	42	40	0	0	0	0	0	0	0	0	0	5,547.1606	5,594.4653	5,547.8667	6,728.1357	6,995.9468	1.411849	1.401365	1.411669	1.169388	1.125225	17	9	0.888889	1.229467	30.260756	20.492682	19.959164	15.232099	12.022227	9.766377	29.907202	20.038557	19.37586	14.550912	11.202855	8.642062	0.712076	0.435621	0.289192	0.179641	0.110919	0.070837	4.977063	432.42389	33.851601	15.866296	15.573553	12.788084	0.592262	0.329294	0.171042	0.096642	88.333336	0	1	1	3	0	0	0	0	0	42	46	24	26	5	3	0.6	1.666667	49	-23	0.571429	-1.916667	0.125	765.76105	1.780932	763.9801	97.665703	47.399673	133.07764	38.974442	9.895092	0	0	0	7.407086	431.34143	38.175629	17.938335	25.662537	0	15.935058	56.657166	47.1716	322.86285	160.57014	32.548347	7.407086	16.168497	0	24.663788	23	[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]-[(2R,3S)-2-hydroxy-3-[[(2R)-2-methoxypropanoyl]amino]-4-[3-(1,3-thiazol-2-yl)phenyl]butyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C	BACE_24	1	null	8.180456	849.98212	4.768	7	5	20	60	5	6	4	191.62	158.41901	223.4537	101.199	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	6	4	0	16	6	0	4	8	0	0	0	0	0	0	4	0	0	0	0	0	1	0	1	6	1	0	0	0	2	0	0	0	1	0	0	25.7749	7.624	0	54.2911	6.5389	0	4.7264	11.8437	0	0	0	0	0	0	23.2617	0	0	0	0	0	2.9393	0	18.566	108.9949	9.5459	0	0	0	34.945702	0	0	0	-3.0197	0	0	4.2958	1.906	0	3.3932	1.0898	0	1.1816	1.4805	0	0	0	0	0	0	5.8154	0	0	0	0	0	2.9393	0	18.566	18.1658	9.5459	0	0	0	17.472799	0	0	0	-3.0197	0	0	302	876.02368	344	722.76923	93	39.588608	1.760391	1.934425	0.158933	17,594	9.940113	49.574348	34	3.545998	0.189666	964,000,000	305.1955	381.14456	132.16667	72,872	123,312	102.14889	21	74,687	212,827.92	586.46667	386	12,028	486	116.58249	7.012821	5.603967	2,378	1,144	19.066668	2.535556	34.745335	20.080507	15.852528	10.260265	6.388118	3.556848	0.579089	0.318738	0.180142	0.097717	0.051517	0.028007	16,338.667	692.40979	7.622788	1,296	0.956215	15.5	7.555556	4.375	3.688889	2.944444	1.653061	1.425347	1.426808	0.95125	0.859708	0.246032	0.085859	0.047043	0.040097	0.030355	0.016367	0.013705	0.01309	0.008344	0.007816	0.500892	121,497	147.1062	305.1955	187.72771	0	0	35.027779	86	311	40	124	0	0	247	59	190	0	0	0	28	0	4	0	0	14,913.195	15,094.62	14,911.861	19,816.25	20,875.186	1.692059	1.673304	1.692084	1.280127	1.215804	25	13	0.923077	1.441604	44.397324	29.208836	28.198334	21.141941	15.941545	10.361712	44.147324	28.314497	26.787649	20.341078	15.519949	10.070191	0.735789	0.449436	0.304405	0.193725	0.125161	0.079293	6.105429	664.15662	53.001495	25.911316	22.429104	22.888975	0.589286	0.330152	0.161354	0.08541	157.97223	0	0	0	4	0	0	0	0	0	60	63	24	24	4	4	1	1	44	-20	0.4	-1.666667	0.166667	1,048.478	0	1,048.478	112.01965	154.14862	195.22806	0	12.653861	16.044712	0	0	35.550434	522.83264	26.642733	78.532349	55.88744	33.175568	0	116.71715	64.186836	298.08005	283.9903	51.733955	0	39.531593	0	0	24	3-N-[(2S,3S,5R)-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide	{ "generated_text": "The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of (S)-sulfoacetyl-N-[(2R,3S)-3-([(1R,2S)-2-carboxyethyl](methyl)aminoethyl)sulfonic acid]; major species at pH 7.3. It is a conjugate base of a (S)-sulfoacetyl-N-[(2R,3S)-3-([(1R,2S)-2-carboxyethyl](methyl)aminoethyl]sulfonic acid." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@H](OCC)C1	BACE_25	1	null	8.154902	560.69562	3.1078	4	3	13	40	4	4	3	95.480003	98.167999	150.8457	66.417	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	4	9	0	6	4	0	2	6	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	1	0	0	0	2	0	0	0	0	0	0	18.7668	25.719	0	19.6994	6.1543	0	2.7821	9.5532	0	0	0	0	5.246	0	6.0646	0	0	0	0	0	4.3186	0	18.444099	36.949001	9.9334	0	0	0	35.735001	0	0	0	0	0	0	4.6917	2.8577	0	3.2832	1.5386	0	1.391	1.5922	0	0	0	0	5.246	0	6.0646	0	0	0	0	0	4.3186	0	18.444099	18.474501	9.9334	0	0	0	17.8675	0	0	0	0	0	0	198	539	227	480	62	26.75861	1.791045	1.952216	0.193316	5,547	7.111538	35.578003	22	3.054752	0.203768	54,386.531	176.25685	224.19066	88.5	22,663	36,477	46.950001	13	22,620	57,682	277.35001	187	3,614	204	66.001671	6.551387	2.388189	1,089	531	13.275	1.78875	24.089914	14.443744	10.722241	7.301605	5.544723	3.17342	0.602248	0.343899	0.18811	0.10284	0.060931	0.03376	4,924.1665	208.67928	5.310704	216	1.031696	9.5	4	3.5	2.408889	1.666667	1.16	0.862847	0.744016	0.46375	0.442302	0.22619	0.070175	0.056452	0.03706	0.024876	0.017059	0.012505	0.010783	0.00748	0.007898	0.46258	28,035	94.294739	176.25685	120.66043	0	0	23.25	20	69	0	52	0	0	45	0	74	0	0	0	0	0	4	0	0	4,787.4165	4,792.9399	4,785.4541	6,047.0674	6,389.0762	1.982458	1.980332	1.982996	1.591666	1.511518	17	9	0.888889	1.712923	29.233475	19.1418	16.961731	13.220738	11.196916	7.4423	29.233475	19.1418	16.961731	13.220738	11.196916	7.4423	0.730837	0.455757	0.297574	0.186208	0.123043	0.079173	4.662132	386.57574	34.373497	17.245323	13.821618	14.819551	0.5675	0.327669	0.184279	0.101023	98.166664	0	0	0	3	0	0	0	0	0	40	42	18	18	3	3	1	1	33	-15	0.45	-1.666667	0.166667	767.87238	1.780932	766.09149	101.55775	68.118484	104.15181	0	10.007607	11.360349	0	0	35.550434	437.12598	28.423664	35.876671	43.034393	0	0	20.611448	81.581955	337.80475	149.32233	22.982132	0	23.571255	0	24.663788	25	1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of amorolfine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a conjugate acid of an amorolfine." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C	BACE_26	1	null	8.09691	654.815	2.571	4	4	15	46	3	4	3	149.67	116.252	175.31371	80.053001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	6	3	0	12	4	0	3	6	0	0	0	0	1	0	3	0	0	0	0	0	1	0	0	5	0	0	0	0	1	0	0	0	1	0	0	26.204201	8.3286	0	42.184502	6.7121	0	3.9439	10.8609	0	0	0	0	5.141	0	17.7952	0	0	0	0	0	2.9926	0	0	87.950302	0	0	0	0	16.745501	0	0	0	-2.9043	0	0	4.3674	2.7762	0	3.5154	1.678	0	1.3146	1.8102	0	0	0	0	5.141	0	5.9317	0	0	0	0	0	2.9926	0	0	17.590099	0	0	0	0	16.745501	0	0	0	-2.9043	0	0	230	617.02368	260	514.76923	69	29.936663	1.741325	1.917068	0.182767	8,463	8.176811	40.163048	26	3.34628	0.204239	4,919,889	210.58932	270.72806	99.666664	34,514	56,256.078	65.175804	16	34,586	91,158.922	367.95651	249	5,472	286	73.042282	6.74582	5.449704	1,501	733	15.934783	2.160681	27.509802	15.924497	12.742025	7.994575	4.841921	2.908481	0.598039	0.33176	0.190179	0.102495	0.053799	0.029678	7,684	284.05298	6.204058	216	0.995281	12.5	6	2.875	2.626667	2.159722	1.425306	1.032986	0.937768	0.689375	0.677482	0.260417	0.089552	0.041667	0.039798	0.029585	0.018273	0.013243	0.012023	0.008511	0.008798	0.513069	48,916	108.69377	210.58932	144.66362	0	0	26.277779	68	172	34	62	0	0	82	26	64	0	0	0	12	0	0	0	0	6,966.585	7,099.353	6,966.2188	9,179.1055	9,628.8975	2.044537	2.00833	2.044504	1.56277	1.490419	21	11	0.909091	1.68551	34.267933	22.527294	22.084816	16.206339	11.355958	7.924899	34.017933	21.632957	20.674133	15.405476	10.934363	7.633379	0.73952	0.450687	0.308569	0.197506	0.121493	0.077892	5.138123	458.18835	40.86702	19.731968	17.792564	17.530146	0.590088	0.319924	0.146041	0.084569	115.80556	0	0	0	3	0	0	0	0	0	46	48	18	18	3	3	1	1	33	-15	0.391304	-1.666667	0.166667	843.84119	1.780932	842.0603	100.80457	103.19013	165.7449	0	10.007607	10.364537	0	0	17.775217	435.95425	1.780932	60.594009	31.33322	33.175568	0	80.671432	71.561272	280.51968	188.88287	46.975361	0.319971	15.382927	7.98017	24.663788	26	[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of isoquinoline B; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an isoquinoline B." }
O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1	BACE_28	1	null	8.09691	402.4458	3.5874	6	0	4	30	1	1	5	91.849998	64.418999	112.0818	52.533001	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	2	2	0	9	1	0	1	7	0	1	0	1	0	0	0	0	0	0	1	2	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	9.4267	4.0682	0	29.2848	2.1511	0	1.1505	13.4627	0	0.137	0	9.0703	0	0	0	0	0	0	6.4521	10.9396	0	0	0	0	24.554899	0	0	0	0	0	0	0	0	0	0	4.7134	2.0341	0	3.2539	2.1511	0	1.1505	1.9232	0	0.137	0	9.0703	0	0	0	0	0	0	6.4521	5.4698	0	0	0	0	8.185	0	0	0	0	0	0	0	0	0	0	168	436	204	470	53	23.057306	2.033898	2.156695	0.208255	2,325	5.344828	27.668488	27	2.873767	0.206941	116.64047	125.48418	150.53841	65	10,312	16,689	29.666666	11	10,933	28,023	155	104	1,530	128	27.121511	2.718422	2.045785	687	312	10.4	1.72	16.831451	9.882451	7.901961	5.248884	3.685333	2.447377	0.561048	0.29066	0.158039	0.074984	0.037993	0.019579	1,621.5206	176.28413	2.888586	6,120	0.871981	7	4	2.034722	2.17	1.333611	0.863719	0.617241	0.362072	0.263133	0.082543	0.205882	0.08	0.038391	0.040943	0.024697	0.018377	0.015431	0.010058	0.009746	0.004855	0.443524	9,266	74.291008	125.48418	91.593452	0	0	15.5	36	76	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	1,802.4166	1,803.4897	1,802.7532	2,348.6516	2,467.4634	1.748089	1.747111	1.74778	1.366973	1.306503	14	7	1	1.3551	20.716969	14.54848	13.671479	11.518234	9.720771	7.87879	20.716969	14.54848	13.671479	11.518234	9.720771	7.552327	0.690566	0.427897	0.27343	0.164546	0.100214	0.062936	4.01095	295.43787	21.82526	9.0944	7.535778	6.616255	0.588333	0.339187	0.193675	0.12234	64.416664	0	0	1	4	0	0	0	0	0	30	34	24	28	5	1	0.2	5	55	-27	0.8	-2.25	0.041667	455.7149	0	455.7149	45.732044	45.658558	71.24173	50.847416	18.911983	28.459358	0	0	0	194.86383	29.003626	12.853045	28.590353	0	0	29.191444	43.449314	105.79472	158.79713	38.276245	0	9.75903	0	0	28	(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine	{ "generated_text": "The molecule is an organic heterobicyclic compound that is 2,3-dihydro-1H-benzo[b]cyclopenta[d]furan substituted by a pyrimidin-5-yl group at position 9 (the carbon bearing the hydroxy group) and a 4-amino-5,6-dimethyl-1,3-dihydro-2H-pyrrolidin-2-yl group at position 1. It is an antifungal drug isolated from the cyanobacterium strain, Fischerella. It has a role as an antifungal agent, an antibacterial agent and a bacterial metabolite. It is an organic heterobicyclic compound, a member of pyrrolidines, a tertiary amino compound and an oxacycle." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2	BACE_29	1	null	8.09691	661.80103	3.6481	4	4	13	48	5	5	5	115.35	116.918	178.6571	81.202003	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	3	8	0	12	5	0	3	6	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	3	0	0	0	0	2	0	0	0	0	0	0	14.0948	21.307199	0	44.1889	7.416	0	4.8418	11.8349	0	0.7269	0	0	5.1141	0	12.6436	0	0	0	0	0	4.3001	0	18.9223	58.228699	0	0	0	0	36.7113	0	0	0	0	0	0	4.6983	2.6634	0	3.6824	1.4832	0	1.6139	1.9725	0	0.7269	0	0	5.1141	0	6.3218	0	0	0	0	0	4.3001	0	18.9223	19.409599	0	0	0	0	18.3557	0	0	0	0	0	0	252	645	295	598	78	33.807865	1.864078	2.022492	0.171985	8,475	7.513298	40.721008	33	2.984754	0.176446	172,094.14	236.51308	280.66782	105	36,047	57,989	58.963543	17	37,635	96,626	353.125	235	5,670	248	78.666397	7.410799	2.411493	1,321	621	12.9375	1.700521	27.924259	16.911266	13.813892	9.620944	7.283984	4.559379	0.581755	0.325217	0.186674	0.101273	0.059219	0.034025	7,385.5713	513.47601	4.946442	6,300	0.97565	12	5.555556	4.479167	3.125	2.421111	1.326531	1.375921	0.915116	0.900015	0.692993	0.230769	0.075075	0.057425	0.03858	0.028823	0.015247	0.014333	0.008972	0.009184	0.006861	0.478408	43,851	121.22062	236.51308	143.43338	0	0	26.5	33	84	0	70	0	0	42	0	80	0	0	0	0	0	4	0	0	7,525.7441	7,534.3174	7,523.563	9,299.1836	9,800.3418	1.525456	1.523754	1.525714	1.235965	1.174405	16	8	1	1.362674	34.42371	22.935198	21.523869	16.781246	14.431556	9.699606	34.42371	22.935198	21.523869	16.781246	14.431556	9.443864	0.717161	0.441062	0.290863	0.176645	0.11733	0.073208	5.199987	531.43921	39.098038	18.08087	15.577181	14.727636	0.585061	0.33049	0.187383	0.103544	116.91666	0	0	1	4	0	0	0	0	0	48	52	27	29	5	3	0.6	1.666667	55	-26	0.5625	-1.925926	0.111111	846.36505	1.780932	844.58411	86.25869	114.06207	130.67935	0	10.58502	11.360349	0	0	35.550434	457.86914	18.41943	60.594009	43.034393	0	0	97.831429	45.368492	305.80869	184.85806	33.657936	7.98017	24.148668	0	24.663788	29	(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide	{ "generated_text": "The molecule is a tertiary ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of rolapitant. It is a conjugate acid of a rolapitant." }
s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC	BACE_32	1	null	7.958607	508.72021	2.1794	3	3	13	34	4	5	3	155.66	77.417	137.0377	60.269001	1	1	0	1	1	0	1	1	0	0	1	0	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	1	0	1	0	0	4	6	0	5	4	0	1	4	0	0	1	0	0	0	2	0	0	0	0	1	1	0	0	3	0	0	0	0	0	0	1	0	1	0	0	17.174801	18.887501	0	18.7715	8.8671	0	1.3874	8.7526	0	0	9.0339	0	0	0	12.4262	0	0	0	0	6.8713	3.0141	0	0	50.708099	0	0	0	0	0	0	2.8877	0	-2.7317	0	0	4.2937	3.1479	0	3.7543	2.2168	0	1.3874	2.1881	0	0	9.0339	0	0	0	6.2131	0	0	0	0	6.8713	3.0141	0	0	16.9027	0	0	0	0	0	0	2.8877	0	-2.7317	0	0	174	383.46811	200	319.76923	47	22.769625	1.781659	1.953641	0.209567	3,603	6.42246	31.277122	22	2.877597	0.216176	19,878.117	138.37219	181.38417	72.166664	14,952	20,914.385	37.35294	12	15,054	29,017.77	211.94118	144	2,310	154	43.607662	6.390342	5.21311	829	400	11.764706	1.629758	20.880426	12.606027	10.238789	6.798733	4.094677	3.042354	0.61413	0.350167	0.200761	0.113312	0.060216	0.035376	3,258.1667	161.75874	4.669422	90	1.050502	9	4.555556	2.256944	1.928333	1.541945	1.034331	0.665816	0.678548	0.506258	0.276706	0.25	0.094907	0.04802	0.039354	0.027535	0.018146	0.01233	0.013305	0.010547	0.006918	0.514144	16,509	77.311478	138.37219	114.15212	0	0	18.472221	50	80	65	0	0	0	16	39	0	0	0	11	0	0	0	0	0	2,931.4004	3,036.678	2,931.8232	3,842.9819	3,962.9397	2.026781	1.962191	2.026475	1.54771	1.495731	15	8	0.875	1.64664	25.483658	17.473074	17.185745	12.715375	8.540338	7.519431	24.880104	16.078737	15.277171	10.94243	7.843311	5.995401	0.731768	0.446632	0.299552	0.191972	0.115343	0.075891	4.334452	305.62646	29.554419	15.421075	15.125	13.404733	0.58806	0.328929	0.159415	0.092958	76.972221	1	0	1	1	0	0	0	0	0	34	36	14	14	3	3	1	1	25	-11	0.411765	-1.571429	0.214286	650.86121	7.06141	643.7998	81.809731	25.970152	154.23772	14.757373	5.003803	0	0	0	14.052523	355.02991	7.06141	24.717337	16.22077	49.730488	-0.619862	25.06081	53.39267	310.47949	85.171516	34.959415	0	7.691464	0	36.995682	32	[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_33	1	null	7.958607	611.69922	2.9408	5	4	16	44	2	2	3	138.57001	114.503	162.6893	74.211998	1	1	0	1	1	0	1	1	0	0	0	1	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	1	0	0	0	0	0	0	3	7	0	10	2	0	3	8	0	0	0	1	1	0	1	0	0	0	0	0	1	0	1	3	1	0	0	0	2	0	0	0	0	0	0	13.2096	17.971001	0	32.535	1.6628	0	2.5051	11.8444	0	0	0	9.0971	4.8469	0	5.6747	0	0	0	0	0	4.0819	0	17.6203	51.964298	8.0037	0	0	0	35.231998	0	0	0	0	0	0	4.4032	2.5673	0	3.2535	0.8314	0	0.835	1.4806	0	0	0	9.0971	4.8469	0	5.6747	0	0	0	0	0	4.0819	0	17.6203	17.3214	8.0037	0	0	0	17.615999	0	0	0	0	0	0	216	641	246	572	67	29.243515	1.783784	1.943762	0.184921	7,443	7.867865	38.691471	23	3.243524	0.205067	441,546.91	198.22119	255.31679	98	30,402	52,369	59.227272	14	30,480	89,500	338.31818	227	4,898	268	77.298378	6.548878	2.4813	1,323	646	14.681818	2.07438	25.316	14.667437	10.664643	7.082189	4.963896	2.924727	0.575364	0.318857	0.17201	0.093187	0.052807	0.029543	6,730.8335	259.87958	5.918348	216	0.956572	10.5	4.444445	3.375	2.528889	1.895833	1.222857	0.899306	0.921139	0.465	0.446587	0.228261	0.071685	0.050373	0.03719	0.026702	0.016751	0.01249	0.012618	0.006458	0.006766	0.462529	41,355	103.40071	198.22119	133.14252	0	0	26	42	136	0	76	0	0	90	0	104	0	0	0	0	0	4	0	0	6,290.1133	6,297.7905	6,288.1567	7,985.2749	8,452.2881	1.981313	1.979035	1.981704	1.57886	1.495735	19	10	0.9	1.679992	32.22504	21.035646	18.635246	14.502213	11.654691	7.96961	32.22504	21.035646	18.635246	14.502213	11.654691	7.96961	0.732387	0.457297	0.300568	0.190819	0.123986	0.080501	5.006026	431.76205	38.331493	19.642969	16.031528	17.112371	0.569589	0.327068	0.174097	0.097277	114.5	0	0	0	3	0	0	0	0	0	44	46	18	18	3	3	1	1	33	-15	0.409091	-1.666667	0.166667	793.57068	1.780932	791.78979	95.632439	102.43847	139.84911	9.751966	12.365154	16.425537	0	0	35.550434	381.55762	28.171394	66.668053	43.034393	0	0	37.771442	75.769287	230.7968	200.34628	55.086552	0	31.262718	0	24.663788	33	[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide." }
O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC	BACE_34	1	null	7.958607	443.6236	7.0789	2	2	8	33	1	1	4	68.010002	66.001999	137.3194	61.431	1	1	0	1	1	0	1	1	1	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	2	9	0	8	2	0	1	5	2	0	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	9.4671	29.965799	0	31.143499	4.6333	0	2.1306	12.8445	4.6593	0	0	10.3793	0	0	6.5254	0	0	0	0	6.8747	0	0	0	18.6752	0	0	0	0	0	0	0	0	0	0	0	4.7335	3.3295	0	3.8929	2.3167	0	2.1306	2.5689	2.3297	0	0	10.3793	0	0	6.5254	0	0	0	0	6.8747	0	0	0	18.6752	0	0	0	0	0	0	0	0	0	0	0	170	342	198	372	52	24.15592	1.960396	2.07923	0.203464	3,492	6.613637	30.877045	22	3.094737	0.235093	270.19992	133.36546	176.02164	68.5	15,090	20,769	37.338844	10	15,846	29,461	211.63637	149	2,067	159	23.968607	6.059338	1.504091	929	431	13.060606	2.009183	20.070276	12.576878	9.694046	7.147194	5.183295	2.836059	0.60819	0.349358	0.197838	0.111675	0.063991	0.033365	2,829.9524	213.87965	5.312051	1,260	1.048073	6	3.777778	1.875	1.911111	1.180556	0.790204	0.529514	0.426808	0.308125	0.227018	0.166667	0.077098	0.036058	0.040662	0.024595	0.016813	0.012034	0.01041	0.008109	0.006879	0.392444	17,154	76.401611	133.36546	98.004669	0	0	16.25	14	14	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2,912.762	2,914.1643	2,912.9785	3,241.2412	3,330.5789	1.577169	1.576414	1.577053	1.420896	1.384081	17	9	0.888889	1.304765	23.208532	16.046045	14.070782	11.873214	9.620282	6.546907	23.208532	16.046045	14.070782	11.873214	9.620282	6.546907	0.703289	0.445723	0.287159	0.185519	0.118769	0.077022	4.404033	299.83826	26.074074	12.807997	10.650887	10.119899	0.572186	0.336201	0.180315	0.101808	66	0	0	0	4	0	0	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	71.003159	61.071251	291.61914	90.395477	37.133846	0	7.98017	0	0	34	(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide	{ "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." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C	BACE_35	1	null	7.920819	552.6402	2.2669	5	2	9	39	2	3	4	141.42	98.002998	146.07629	68.625	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	1	0	0	1	0	1	0	0	1	0	0	0	1	0	0	4	1	0	12	1	0	1	8	0	1	1	0	0	0	1	0	0	0	0	2	1	0	0	3	0	1	0	0	1	0	0	0	1	0	0	15.7022	2.4267	0	40.369701	1.0541	0	0.8147	13.1366	0	0.7936	8.2021	0	0	0	5.2688	0	0	0	0	11.9222	2.8522	0	0	48.996201	0	8.3732	0	0	16.3549	0	0	0	-2.8941	0	0	3.9256	2.4267	0	3.3641	1.0541	0	0.8147	1.6421	0	0.7936	8.2021	0	0	0	5.2688	0	0	0	0	5.9611	2.8522	0	0	16.3321	0	8.3732	0	0	16.3549	0	0	0	-2.8941	0	0	208	573.02368	242	509.76923	62	26.640825	1.8	1.980003	0.193743	5,311	7.167341	35.130203	29	3.238005	0.213526	107,067.23	171.71271	217.79297	84.666664	22,463	37,577.23	49.086128	15	23,197	64,443.383	272.35898	187	3,329	216	57.896862	6.250337	5.344822	1,175	555	14.230769	2.106509	22.479473	12.899536	10.618241	6.825362	4.15668	2.368136	0.576397	0.307132	0.171262	0.089807	0.046704	0.022771	4,428	285.02756	5.181309	1,080	0.921395	11.5	5.777778	2.652778	2.771667	2.034722	1.189478	0.980974	0.8292	0.515941	0.40333	0.27381	0.09319	0.042787	0.046194	0.033356	0.0183	0.01635	0.014807	0.009213	0.00761	0.548006	27,690	93.98336	171.71271	124.35155	0	0	21.777779	54	115	29	57	0	0	36	14	46	0	0	0	12	0	0	0	0	4,042.7861	4,150.2046	4,042.0884	5,370.0107	5,572.1138	1.831573	1.787848	1.83169	1.384555	1.332915	19	10	0.9	1.394273	28.621668	19.224693	19.729748	14.888597	10.652863	7.678595	28.371668	18.330355	18.319065	14.087732	10.231268	7.000992	0.727479	0.436437	0.295469	0.185365	0.114958	0.070717	4.667049	385.25241	32.35701	13.821446	13.093004	11.467196	0.603419	0.335428	0.159162	0.090737	97.555557	0	0	1	3	0	0	0	0	0	39	42	23	23	4	4	1	1	42	-19	0.589744	-1.652174	0.173913	641.39825	7.06141	634.33685	59.474869	97.65374	144.25447	8.761539	9.606385	10.364537	0	0	17.775217	293.50751	15.822949	17.938335	24.554218	33.175568	23.060047	60.059982	58.498222	189.51018	148.94417	15.946196	-5.536391	14.715326	7.71379	36.995682	35	[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the N-[(1R)-1-hydroxyethyl]-4-(trimethylsulfonyl)-1-(1,3-benzothiazol-2-yl)-2-sulfanylpropanamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-tosufloxacin." }
O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C	BACE_36	1	null	7.920819	386.4696	1.5708	4	0	4	29	1	1	4	87.360001	58.752998	112.4211	53.414001	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	4	0	0	9	0	0	2	7	0	1	0	1	0	0	0	0	0	0	1	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	17.052999	0	0	32.590401	0	0	5.0094	17.617599	0	0.9402	0	10.1892	0	0	0	0	0	0	7.4797	11.2603	0	0	0	0	8.3352	0	0	0	0	0	0	0	0	0	0	4.2633	0	0	3.6212	0	0	2.5047	2.5168	0	0.9402	0	10.1892	0	0	0	0	0	0	7.4797	5.6302	0	0	0	0	8.3352	0	0	0	0	0	0	0	0	0	0	158	381	192	420	52	20.977865	1.901639	2.061378	0.218333	2,076	5.1133	26.741201	24	2.685784	0.202495	768.75354	119.08115	143.34073	61.5	8,985	14,355	24.879906	11	9,275	23,298	143.17241	94	1,426	113	20.01223	2.239948	2.053963	612	285	9.827586	1.362664	17.023392	9.434475	7.297547	5.297252	3.806484	2.21808	0.587013	0.294827	0.155267	0.080261	0.044782	0.021961	1,588.9333	135.86009	3.269679	1,080	0.884482	7	4.666667	2.826389	1.975556	1.5075	1.080136	0.580782	0.409951	0.221566	0.119682	0.21875	0.099291	0.054354	0.038736	0.029559	0.022503	0.013507	0.012423	0.009232	0.008549	0.498354	7,797	70.514816	119.08115	86.814987	0	0	14.75	55	42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,596.5476	1,597.4268	1,596.7195	1,864.7548	1,931.4167	2.009597	2.008544	2.009401	1.75201	1.698315	13	7	0.857143	1.550863	20.595648	13.941526	12.812677	11.278618	9.313135	6.450108	20.595648	13.941526	12.812677	11.278618	9.313135	6.194365	0.710195	0.435673	0.27261	0.170888	0.109566	0.064525	3.808185	274.56403	22.203125	9.24038	7	7.074666	0.590107	0.365965	0.202033	0.112074	61.25	0	0	1	3	0	0	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	474.3537	5.244615	469.10907	60.853355	56.493267	90.625015	27.786337	24.204493	18.328981	0	0	0	196.06224	9.751966	0	41.443398	5.244615	0	17.159994	71.630882	135.11073	129.32727	49.110954	0	0	7.05139	8.522473	36	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (S)-nefopam. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+)." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@]1(CCc2n[nH]cc2C1)c1cc(ccc1)C(C)(C)C	BACE_37	1	null	7.920819	511.6265	2.8645	3	4	9	37	3	3	4	94.620003	89.001999	139.8804	63.689999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	5	0	8	2	0	1	7	0	2	0	0	1	0	1	1	0	0	0	1	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	19.3153	13.8567	0	30.2582	2.29	0	1.3191	15.1809	0	3.5089	0	0	5.5294	0	5.7631	5.1537	0	0	0	6.6423	0	0	17.994101	16.4835	0	0	0	0	34.800098	0	0	0	0	0	0	4.8288	2.7713	0	3.7823	1.145	0	1.3191	2.1687	0	1.7544	0	0	5.5294	0	5.7631	5.1537	0	0	0	6.6423	0	0	17.994101	16.4835	0	0	0	0	17.400101	0	0	0	0	0	0	198	499	231	472	59	25.542213	1.819672	1.994374	0.197866	4,333	6.506006	33.193756	28	2.806917	0.2014	21,356.088	162.40836	201.20509	81	18,363	30,251	38.102264	14	18,911	50,455	234.21622	161	2,709	149	50.466694	5.778395	2.353303	899	424	11.459459	1.557341	21.944992	12.821465	11.316905	7.407447	5.224905	3.42563	0.593108	0.320537	0.191812	0.101472	0.057417	0.032015	3,750.0229	253.93857	5.274688	1,044	0.96161	11.5	4.888889	3.131944	2.270556	1.902778	1.142993	1.014739	0.74652	0.480332	0.377202	0.2875	0.082863	0.053084	0.038484	0.031193	0.017585	0.016367	0.012442	0.009063	0.008026	0.54858	20,158	89.805313	162.40836	109.36478	0	0	20.5	33	52	0	80	0	0	5	0	30	0	0	0	0	0	4	0	0	3,758.7585	3,762.78	3,756.6912	4,516.0718	4,737.4751	1.672153	1.670522	1.672738	1.403601	1.342431	14	7	1	1.460213	26.794317	17.448147	17.407478	12.851895	10.374008	7.635426	26.794317	17.448147	17.407478	12.851895	10.374008	7.249343	0.724171	0.436204	0.295042	0.176053	0.114	0.071072	4.441661	366.10059	29.855125	12.592795	11.881129	10.161067	0.59822	0.32695	0.171067	0.098156	89	0	0	1	3	0	0	0	0	0	37	40	21	22	4	3	0.75	1.333333	41	-19	0.567568	-1.809524	0.142857	658.81659	23.105251	635.7113	70.323097	46.453693	108.99591	32.246216	10.58502	11.360349	4.988153	0	35.550434	338.31369	18.41943	32.578724	35.550434	11.530024	0	56.657166	34.459007	271.4938	123.95773	23.302103	18.016033	8.188327	0	24.663788	37	[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(5S)-5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C	BACE_38	1	null	7.920819	421.3483	2.9529	5	1	4	30	2	2	3	113.39	94.501999	96.6605	43.286999	1	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	6	1	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	4	0	0	0	0	0	0	3.5102	0.7921	0	14.7718	-1.2191	2.4969	0.411	4.0071	0	-4.705	0	8.4412	0	0	4.1201	0	9.8577	0	5.7208	4.9939	0	0	0	14.5908	6.3922	0	0	0	64.414803	0	0	0	0	0	0	3.5102	0.7921	0	2.462	-1.2191	2.4969	0.2055	0.8014	0	-2.3525	0	8.4412	0	0	4.1201	0	9.8577	0	5.7208	4.9939	0	0	0	14.5908	6.3922	0	0	0	16.103701	0	0	0	0	0	0	160	596	187	513	50	19.879253	1.747573	1.93991	0.224285	2,561	5.887356	28.159336	23	2.939572	0.230877	13,177.748	119.45737	153.58246	70.5	10,689	22,589	28.666666	12	10,730	47,276	170.73334	121	1,492	150	68.538376	6.506033	5.966884	737	354	11.8	1.76	15.495904	8.57905	6.768793	4.497603	3.021562	1.689465	0.51653	0.268095	0.141017	0.076231	0.040287	0.020603	2,066	115.81469	4.73022	216	0.804286	10	4.666667	2.8125	2.555556	1.416667	0.875918	0.607639	0.381708	0.254375	0.259973	0.3125	0.097222	0.05625	0.053241	0.030142	0.022459	0.01599	0.012724	0.009421	0.010832	0.60995	11,367	70.016045	119.45737	90.479408	0	0	19.25	72	63	0	167	0	0	9	0	52	0	0	0	0	0	27	0	0	2,045.5536	2,049.6763	2,041.8636	2,720.0725	2,926.9204	2.018251	2.014747	2.020868	1.551176	1.451878	15	8	0.875	1.617206	22.104084	14.014006	14.130996	10.617315	8.535411	5.991411	22.104084	14.014006	14.130996	10.617315	8.535411	5.991411	0.736803	0.437938	0.294396	0.179955	0.113805	0.073066	3.888488	267.6839	24.407978	9.719231	8.331165	7.907558	0.604167	0.340707	0.170372	0.100038	94.5	0	0	0	3	0	0	0	0	0	30	32	18	18	3	3	1	1	33	-15	0.6	-1.666667	0.166667	436.56979	0	436.56979	35.110348	37.363598	93.388649	20.673861	86.158287	10.364537	4.699446	0	17.775217	131.03586	9.751966	30.791382	43.445107	72.33786	0	0	53.205711	77.489082	71.461342	57.934544	0.980913	9.75903	7.691464	1.721394	38	N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a cyclohexylpyrazole that is pyrazole-3-carboxylic acid substituted by a 2,4-difluorophenyl group at position 5, a cyano group at position 2 and a 4-amino-5-(trifluoromethyl)pyridin-2-yl group at position 4. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as an antimicrobial agent, a bacterial metabolite and a protein synthesis inhibitor. It is a nitrile, a member of pyrazoles, a nitrile, a member of (trifluoromethyl)benzenes and a nitrile." }
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1	BACE_39	1	null	7.886056	564.73871	1.9744	4	5	13	41	3	3	4	127.38	92.000999	159.68539	69.810997	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	2	11	0	8	4	0	3	4	0	0	0	0	1	0	3	0	0	0	0	0	1	0	1	3	0	0	0	0	0	0	0	0	0	0	0	9.5743	32.226299	0	31.366899	6.6216	0	4.8641	9.8209	0	0	0	0	5.1624	0	18.846001	0	0	0	0	0	3.6572	0	18.2952	53.837502	0	0	0	0	0	0	0	0	0	0	0	4.7872	2.9297	0	3.9209	1.6554	0	1.6214	2.4552	0	0	0	0	5.1624	0	6.282	0	0	0	0	0	3.6572	0	18.2952	17.945801	0	0	0	0	0	0	0	0	0	0	0	206	481	236	470	60	29.125732	1.906977	2.034772	0.185294	6,266	7.641463	36.780182	24	3.208451	0.215136	3,029.5188	179.20833	233.77266	88.5	26,599	39,436	52.040451	12	27,699	60,202	305.65854	205	4,127	246	50.071468	6.594826	2.221605	1,243	585	14.268292	2.141583	24.402901	15.195798	11.388449	8.121594	5.406629	3.259214	0.595193	0.345359	0.193025	0.109751	0.062145	0.0336	5,653	346.74167	6.316773	1,080	1.036077	8	4.222222	2.3125	2.205555	1.583056	1.023628	0.690157	0.666163	0.436875	0.321704	0.181818	0.071563	0.038542	0.037382	0.023986	0.015053	0.010955	0.011103	0.007046	0.005362	0.397448	34,254	96.08802	179.20833	123.57404	0	0	22.25	70	131	0	0	0	0	51	0	0	0	0	0	0	0	0	0	0	5,423	5,429.7241	5,424.0508	7,018.0679	7,449.8516	1.554379	1.552463	1.554081	1.206038	1.137198	18	9	1	1.346508	29.19166	19.833738	17.415752	14.231368	10.703799	7.551532	29.19166	19.833738	17.415752	14.231368	10.703799	7.165449	0.711992	0.450767	0.295182	0.192316	0.123032	0.077885	4.983223	396.33676	33.884296	17.477736	16.044445	14.44441	0.570877	0.32887	0.171458	0.096888	92	0	0	1	3	0	0	0	0	0	41	44	23	23	4	4	1	1	42	-19	0.560976	-1.652174	0.173913	776.90936	1.780932	775.12848	93.317474	85.278481	147.20552	0	5.003803	9.368727	0	0	0	436.73538	18.41943	67.373009	7.226261	0	0	66.553795	62.665752	330.37036	118.96958	48.507313	0.319971	23.859961	7.98017	24.663788	39	[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of oseltamivir. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an oseltamivir." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C	BACE_40	1	null	7.886056	439.33881	3.3198	5	1	4	31	3	3	3	113.39	102.335	96.065498	43.195999	1	0	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	6	2	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	5	0	0	0	0	0	0	3.0287	0	0	13.8812	-3.9008	2.4508	-0.0201	2.8502	0	-6.0335	0	8.2256	0	0	3.9615	0	9.8179	0	5.2393	4.916	0	0	0	14.4947	5.9108	0	0	0	81.6231	0	0	0	0	0	0	3.0287	0	0	2.3135	-1.9504	2.4508	-0.0101	0.57	0	-3.0168	0	8.2256	0	0	3.9615	0	9.8179	0	5.2393	4.916	0	0	0	14.4947	5.9108	0	0	0	16.3246	0	0	0	0	0	0	166	650	197	541	55	20.284718	1.722222	1.923883	0.222032	2,734	5.87957	28.806864	24	2.945659	0.222807	43,373.656	126.82362	159.70694	74	11,370	24,700	29.3923	13	11,375	52,981	176.3871	124	1,624	160	80.886749	6.864327	6.370241	762	367	11.83871	1.735692	15.744112	8.657475	6.772059	4.610312	3.023373	1.663815	0.507875	0.262348	0.135441	0.072036	0.03687	0.018695	2,213.6667	120.21204	4.702194	216	0.787043	10	5.333334	3.375	2.906667	1.5	0.915918	0.638889	0.431091	0.294375	0.268238	0.30303	0.106667	0.061364	0.053827	0.029412	0.022339	0.016382	0.013472	0.010151	0.010317	0.616643	12,101	73.688988	126.82362	93.970779	0	0	20.5	72	63	0	203	0	0	9	0	63	0	0	0	0	0	44	0	0	2,185.9644	2,190.825	2,181.1152	2,939.7859	3,175.8896	2.077849	2.073901	2.081267	1.584344	1.478621	15	8	0.875	1.668506	22.974327	14.451563	14.476905	11.33081	9.135945	6.359579	22.974327	14.451563	14.476905	11.33081	9.135945	6.359579	0.741107	0.437926	0.289538	0.177044	0.111414	0.071456	3.896194	284.58865	25.331141	9.907605	7.619358	8.095837	0.606439	0.353134	0.1802	0.101871	102.33334	0	0	0	3	0	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	440.76938	0	440.76938	32.248905	37.363598	93.388649	20.673861	86.158287	10.364537	4.699446	0	17.775217	138.09689	9.751966	30.791382	61.463577	72.33786	0	0	53.205711	51.12484	87.955177	52.398151	2.568832	9.75903	7.691464	1.721394	40	N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a cyclohexyl ester that is a synthetic analogue of fluorophenol, consisting of a cyclohexyl esterified at position 2 and chloroethyl esters of N-(2,3-difluoro-4-phenylbutan-2-yl)-L-alaninamide (the 2R,3R stereoisomer). It is used as a herbicide for the control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide and an agrochemical. It is a nitrile, a member of cyclohexanones, a nitrile, an organofluorine compound and a pyrrolopyrimidine." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[C@@H](C1)C\C=C\C=C/C	BACE_41	1	null	7.853872	596.77069	5.4786	3	3	14	43	4	4	3	86.25	102.668	169.5502	72.153999	1	1	1	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	9	4	6	4	0	2	6	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	2	0	0	0	0	0	0	18.636	27.300501	17.567101	20.021299	7.1246	0	2.8751	9.8228	0	0	0	0	5.4142	0	6.1899	0	0	0	0	0	4.3535	0	18.849501	37.365101	0	0	0	0	36.186501	0	0	0	0	0	0	4.659	3.0334	4.3918	3.3369	1.7812	0	1.4376	1.6371	0	0	0	0	5.4142	0	6.1899	0	0	0	0	0	4.3535	0	18.849501	18.682501	0	0	0	0	18.093201	0	0	0	0	0	0	210	539	239	490	65	28.838051	1.804196	1.955513	0.186216	6,964	7.712071	37.951736	22	3.322882	0.206554	114,780.94	192.5327	247.5463	93.5	28,310	44,278	57.997837	13	28,207	67,954	323.90698	214	4,726	300	63.028984	6.660897	2.377476	1,315	644	14.976745	2.164413	25.991068	15.606106	11.700555	7.96501	5.963566	3.532338	0.604443	0.346802	0.195009	0.107635	0.063442	0.036044	6,226.6665	245.87933	5.629577	216	1.040407	9.5	4	3.5	2.408889	1.666667	1.180408	0.9375	0.801461	0.499375	0.458831	0.211111	0.066667	0.053846	0.035425	0.023474	0.01617	0.0125	0.010686	0.007344	0.0074	0.437223	38,271	100.96912	192.5327	128.75218	0	0	24.25	20	47	0	52	0	0	20	0	54	0	0	0	0	0	4	0	0	6,061.8096	6,067.5762	6,059.5684	7,203.3779	7,530.6279	1.940781	1.939016	1.941271	1.63838	1.569952	20	10	1	1.692657	31.354795	20.6418	18.02239	13.989741	11.648457	7.84847	31.354795	20.6418	18.02239	13.989741	11.648457	7.84847	0.729181	0.458707	0.300373	0.189051	0.12392	0.080086	4.942363	420.42755	37.341309	19.521137	15.824844	16.952206	0.562791	0.320736	0.176852	0.097291	102.66666	0	0	0	3	0	0	0	0	0	43	45	18	18	3	3	1	1	33	-15	0.418605	-1.666667	0.166667	830.50262	1.780932	828.72168	96.211853	103.05024	94.147575	0	10.007607	11.360349	0	0	35.550434	480.17459	18.41943	35.876671	43.034393	0	0	48.098011	91.499435	385.36414	136.99339	22.982132	0	23.571255	0	24.663788	41	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." }
Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1	BACE_42	1	null	7.853872	433.3988	5.0799	3	0	7	31	1	1	3	67.919998	91.251999	99.470001	46.867001	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	3	0	7	1	2	2	5	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	4	0	0	0	0	0	0	3.4608	4.4589	0	19.0278	-2.3552	8.1715	1.4851	4.8297	0	-0.8209	0	9.0859	0	0	0	0	0	0	6.0407	0	2.5343	0	0	16.0634	5.8658	0	0	0	62.912102	0	0	0	0	0	0	3.4608	1.4863	0	2.7183	-2.3552	4.0858	0.7426	0.9659	0	-0.8209	0	9.0859	0	0	0	0	0	0	6.0407	0	2.5343	0	0	16.0634	5.8658	0	0	0	15.728	0	0	0	0	0	0	160	572	191	482	53	20.977865	1.797102	1.967385	0.218333	2,698	5.802151	28.752415	21	2.945142	0.218266	3,886.1509	126.11301	159.03659	71.5	11,085	22,664	35.494278	11	10,932	45,304	174.06451	113	1,893	171	60.284447	6.29786	4.330233	754	366	11.806452	1.735692	16.540255	9.3299	6.736401	4.77991	3.120728	1.931245	0.533557	0.282724	0.143328	0.074686	0.038528	0.019707	2,195.0667	119.20198	3.795643	180	0.848173	7.5	4.666667	3.298611	2.175556	1.514445	1.137914	0.778699	0.424304	0.356574	0.168658	0.227273	0.099291	0.062238	0.041048	0.028574	0.024211	0.01854	0.011166	0.011143	0.006746	0.523484	11,650	72.82399	126.11301	95.082771	0	0	19.25	6	30	0	108	0	0	7	0	64	0	0	0	0	0	66	0	0	2,102.2976	2,105.5754	2,098.4011	2,695.5874	2,868.3718	2.217193	2.214479	2.220102	1.802154	1.713278	16	8	1	1.734051	22.595648	14.789766	13.385446	11.172125	8.791266	6.475043	22.595648	14.789766	13.385446	11.172125	8.791266	6.275059	0.728892	0.448175	0.284797	0.174564	0.108534	0.067474	3.965184	283.4093	25.388872	11.26121	8.241395	9.222884	0.580167	0.340928	0.182801	0.104193	91.25	0	0	1	2	0	0	0	0	0	31	33	17	17	3	3	1	1	31	-14	0.548387	-1.647059	0.176471	479.16974	28.375778	450.79395	40.797089	53.953518	56.947674	9.751966	52.503624	10.745362	0	28.375778	17.775217	208.3195	0	58.561817	27.482035	36.484203	14.038015	25.739992	47.347267	90.487183	124.09721	36.709339	3.271739	7.98017	0	6.970751	42	(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrazole that is hexahydropyrazole which is substituted at positions 1, 2, and 3 by methyl, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-oxazol-2-yl groups, respectively (the R,R stereoisomer). It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of isoxazoles, a nitrile, a difluorobenzene, a tertiary amino compound, a triazole antifungal drug and a conazole antifungal drug." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C	BACE_43	1	null	7.823909	579.73022	2.6207	4	4	13	41	3	4	4	140.8	97.417999	154.31779	73.065002	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	3	3	0	13	4	0	2	5	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	11.6272	8.8056	0	47.8783	6.5251	0	2.078	10.4918	0	0	0	0	5.2607	0	11.5207	0	0	0	0	0	2.9934	0	17.598101	68.833801	0	0	0	0	0	0	0	0	-2.8609	0	0	3.8757	2.9352	0	3.6829	1.6313	0	1.039	2.0984	0	0	0	0	5.2607	0	5.7604	0	0	0	0	0	2.9934	0	17.598101	17.208401	0	0	0	0	0	0	0	0	-2.8609	0	0	212	519.02368	244	445.76923	62	28.432585	1.842697	2.000661	0.187539	5,951	7.257317	36.454372	27	3.124431	0.202522	36,003.605	182.52948	231.63663	87.666664	25,231	38,825.152	50.899464	14	26,193	61,661.539	290.29269	196	3,866	215	59.801815	6.620204	5.388813	1,153	544	13.268292	1.995241	23.955259	14.496207	11.487831	7.923621	5.023683	2.996274	0.584275	0.329459	0.185288	0.105648	0.056446	0.030889	5,315.6665	326.05045	5.323188	648	0.988378	10	5.166667	2.534722	2.310556	2.104167	1.192744	0.821145	0.851616	0.611265	0.45658	0.227273	0.087571	0.040883	0.037878	0.030495	0.016566	0.011565	0.012342	0.008732	0.007134	0.473305	30,554	97.460014	182.52948	130.58807	0	0	22.277779	39	119	23	0	0	0	70	23	0	0	0	0	0	0	0	0	0	4,841.9644	4,956.2954	4,842.6914	6,247.6753	6,482.2236	1.745883	1.708427	1.745622	1.360752	1.309801	17	9	0.888889	1.424641	29.820339	20.401396	19.851904	15.147502	11.054352	7.605177	29.570339	19.507059	18.441219	13.771723	10.632757	7.230323	0.721228	0.443342	0.297439	0.191274	0.119469	0.075316	4.886571	405.27478	34.374638	17.849058	15.367968	14.964753	0.590215	0.332299	0.161066	0.091577	98.472221	1	0	0	3	0	0	0	0	0	41	44	21	21	4	4	1	1	38	-17	0.512195	-1.619048	0.190476	719.31244	27.554613	691.75787	59.605007	111.24863	137.97887	25.773682	10.007607	4.684363	0	0	0	370.01431	18.41943	35.876671	13.558003	33.175568	0	85.799973	45.502552	206.85997	204.1411	27.744167	0	23.571255	0	24.663788	43	cyclopropyl-[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dipeptide N-(2S)-1-[(2R)-2-amino-2-methylcyclohexyl]-L-proline. The major species at pH 7.3. It is a conjugate acid of a N-(2S)-1-[(2R)-2-amino-2-methylcyclohexyl]-L-proline." }
O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C	BACE_45	1	null	7.774691	554.69757	2.6841	7	3	11	40	4	4	5	115.75	86.000999	148.8674	66.107002	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	5	8	0	5	4	0	1	6	0	2	0	0	1	0	1	0	0	0	0	1	0	0	1	1	4	0	0	0	0	0	0	0	0	0	0	24.170401	22.909901	0	20.244699	6.0882	0	1.5398	15.2563	0	3.6137	0	0	5.5841	0	6.2441	0	0	0	0	7.4408	0	0	18.5177	17.987801	34.0695	0	0	0	0	0	0	0	0	0	0	4.8341	2.8637	0	4.0489	1.522	0	1.5398	2.5427	0	1.8069	0	0	5.5841	0	6.2441	0	0	0	0	7.4408	0	0	18.5177	17.987801	8.5174	0	0	0	0	0	0	0	0	0	0	218	517	256	508	62	28.720268	1.889764	2.050342	0.186597	5,576	7.148718	35.654621	32	2.968054	0.205068	12,906.001	178.63754	224.47942	87.5	24,141	36,575	44.849998	15	25,509	57,786	278.79999	195	3,352	170	46.583729	5.792139	2.131684	1,115	515	12.875	1.65625	24.366026	14.450341	12.84813	7.778543	5.871646	3.996709	0.609151	0.328417	0.197664	0.098463	0.057006	0.031974	4,753.2256	393.49753	5.654874	4,060	0.985251	11.5	4.666667	3.256944	2.599444	1.371667	1.404853	0.883681	0.758133	0.627191	0.49087	0.261364	0.074074	0.052531	0.042614	0.022124	0.022659	0.013389	0.012034	0.009955	0.007792	0.510744	28,373	97.276657	178.63754	120.39619	0	0	21.75	16	121	0	0	0	0	120	0	0	0	0	0	0	0	0	0	0	4,890.9463	4,894.8135	4,891.7168	6,094.7617	6,392.1021	1.39764	1.396514	1.397425	1.130462	1.07936	16	8	1	1.229512	28.492989	19.038557	18.668753	14.059331	11.382429	8.880207	28.492989	19.038557	18.668753	14.059331	10.919041	8.494124	0.712325	0.432694	0.287212	0.177966	0.110293	0.070784	4.829381	407.25964	31.425619	14.188965	13.899063	11.147425	0.596875	0.332009	0.170918	0.096898	86	0	1	1	3	0	0	0	0	0	40	44	22	26	5	1	0.2	5	51	-25	0.55	-2.272727	0.045455	736.93829	1.780932	735.15741	106.89089	38.819675	99.014641	40.177792	7.938765	10.130377	0	0	7.407086	426.55908	57.679562	17.938335	16.22077	0	0	39.497169	55.751598	302.60596	150.19856	39.58181	16.632275	16.168497	0	24.663788	45	[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2-hydroxy-3-[[(2R)-2-methoxypropanoyl]amino]butyl]-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]azanium	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin." }
O1CCCCNc2cc(cc(c2)C(=O)N[C@@H](Cc2cc1ccc2)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC	BACE_46	1	null	7.769551	572.75739	5.9707	4	4	8	42	2	2	5	96.43	85.584999	153.9189	75.629997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	3	8	0	11	3	0	1	7	0	1	0	0	1	0	2	0	0	0	0	0	0	0	1	1	2	0	0	0	0	0	0	0	0	0	0	14.2061	23.5257	0	47.019901	5.3671	0	1.5102	20.163601	0	2.1785	0	0	5.6987	0	12.8985	0	0	0	0	0	0	0	18.666	18.798201	18.2645	0	0	0	0	0	0	0	0	0	0	4.7354	2.9407	0	4.2745	1.789	0	1.5102	2.8805	0	2.1785	0	0	5.6987	0	6.4492	0	0	0	0	0	0	0	18.666	18.798201	9.1322	0	0	0	0	0	0	0	0	0	0	220	483	257	486	67	30.799709	1.96109	2.081995	0.180188	6,235	7.24158	36.947399	29	3.091241	0.197992	1,237.171	192.33328	238.40991	89.5	26,939	38,994	43.81406	13	28,505	59,176	296.90475	202	3,986	218	39.953835	6.677087	2.080632	1,216	564	13.428572	1.904762	25.196173	15.373402	12.20893	8.496155	5.894911	3.882002	0.599909	0.334204	0.190765	0.104891	0.058365	0.03318	4,798.6816	379.17783	5.267065	9,504	1.002613	9.5	4.111111	2.729167	2.230556	1.833056	1.158549	0.755173	0.786108	0.381883	0.286395	0.206522	0.067395	0.040734	0.032802	0.024441	0.015046	0.009807	0.010344	0.005786	0.005114	0.412877	32,178	102.57898	192.33328	126.64304	0	0	21.75	18	67	0	0	0	0	45	0	0	0	0	0	0	0	0	0	0	5,327.2202	5,331.9023	5,328.124	6,735.5156	7,087.0981	1.462375	1.461058	1.462129	1.160895	1.103688	17	9	0.888889	1.253779	29.528522	20.347305	18.332859	14.842845	11.85348	8.798527	29.528522	20.347305	18.332859	14.364292	11.85348	8.69436	0.70306	0.442333	0.286451	0.184158	0.117361	0.075603	4.949449	433.56827	33.365784	17.629669	13.900646	14.005423	0.577655	0.333575	0.17656	0.103414	87.083336	1	0	0	3	0	0	0	0	1	42	46	31	33	5	3	0.6	1.666667	63	-30	0.738095	-1.935484	0.096774	770.40295	6.230293	764.17267	85.583565	105.48208	95.336876	14.201327	12.942568	9.749552	0	0	0	447.10696	38.175629	24.717337	6.779002	0	0	63.511436	70.789757	257.49576	246.41284	21.977617	0	15.87979	0	24.663788	46	[(2R)-2-hydroxy-2-[(4S)-19-(methoxymethyl)-2-oxo-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-4-yl]ethyl]-[1-(3-propan-2-ylphenyl)cyclopropyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of darifenacin. It is a conjugate acid of a darifenacin." }
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2	BACE_47	1	null	7.769551	491.68469	4.54	3	3	5	36	3	3	5	75.169998	71.750999	142.0414	63.613998	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	1	13	0	7	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4.9023	41.813099	0	30.9767	5.711	0	2.0391	15.8424	0	1.6481	0	0	5.69	0	6.5836	0	0	0	0	0	0	0	18.584499	18.413099	9.9283	0	0	0	0	0	0	0	0	0	0	4.9023	3.2164	0	4.4252	1.9037	0	2.0391	3.1685	0	1.6481	0	0	5.69	0	6.5836	0	0	0	0	0	0	0	18.584499	18.413099	9.9283	0	0	0	0	0	0	0	0	0	0	192	377	225	394	58	27.21619	2.028169	2.129751	0.191684	4,115	6.531746	32.645294	27	2.852538	0.209395	103.55192	155.52359	195.01901	76	18,173	24,811	32.598766	11	19,537	36,082	228.61111	163	2,362	148	33.251774	5.747052	1.95766	954	434	12.055555	1.558642	21.806952	14.238963	11.326025	8.073996	6.327727	4.416163	0.605749	0.355974	0.20225	0.115343	0.066608	0.039785	3,145.9902	287.90524	5.293035	10,360	1.067922	8	3.111111	2.625	2.253333	1.1875	0.953469	0.668403	0.386763	0.335941	0.244463	0.2	0.057613	0.045259	0.038192	0.018849	0.015134	0.012854	0.008595	0.007999	0.005433	0.404495	19,460	87.041725	155.52359	107.9753	0	0	18	4	26	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	3,657.7202	3,660.4282	3,658.1992	4,396.3711	4,586.7354	1.37174	1.370685	1.371557	1.140567	1.093328	15	8	0.875	1.222389	24.959608	17.532738	15.814652	12.703284	10.839767	8.242343	24.959608	17.532738	15.814652	12.703284	10.376379	8.242343	0.693322	0.438318	0.282405	0.181475	0.114026	0.074255	4.575141	354.39206	27.5625	13.875172	11.340072	10.623178	0.577811	0.333693	0.180011	0.105353	71.75	0	1	0	3	0	1	0	0	0	36	40	29	32	5	2	0.4	2.5	62	-30	0.805556	-2.068965	0.068966	671.49005	1.780932	669.70911	79.485115	71.823029	68.80648	9.751966	10.58502	5.065188	0	0	0	425.97324	28.171394	24.717337	0	0	0	62.104435	59.838543	318.67331	108.39716	28.755558	0	16.168497	0	24.663788	47	[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-[(2R)-2-hydroxy-2-[(3S)-5-oxo-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]azanium	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eliglustat, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1	BACE_48	1	null	7.744728	618.69342	4.8009	5	3	13	45	2	2	4	124.2	114.503	164.0807	76.166	1	1	0	1	1	1	1	1	1	0	0	0	1	0	1	0	1	0	0	0	1	1	1	1	1	0	0	0	1	0	0	0	0	0	0	3	6	0	11	2	1	2	7	2	0	0	0	1	0	1	0	1	0	0	0	1	1	1	2	1	0	0	0	2	0	0	0	0	0	0	12.7245	15.427	0	35.371201	1.6291	3.1524	1.9032	10.0165	3.3891	0	0	0	4.8308	0	5.6449	0	11.5199	0	0	0	3.7724	3.0222	17.572599	35.676701	7.9873	0	0	0	35.135399	0	0	0	0	0	0	4.2415	2.5712	0	3.2156	0.8145	3.1524	0.9516	1.4309	1.6945	0	0	0	4.8308	0	5.6449	0	11.5199	0	0	0	3.7724	3.0222	17.572599	17.8384	7.9873	0	0	0	17.567699	0	0	0	0	0	0	228	667	265	617	71	31.035275	1.836735	1.993063	0.179503	7,779	7.857576	39.286755	27	3.275217	0.200157	120,697.83	207.68517	262.03476	99.5	32,397	55,628	61.949631	15	33,111	96,708	345.73334	232	5,118	277	72.342827	6.825265	2.448412	1,429	683	15.177778	2.011852	25.595072	14.822194	11.023345	7.639151	5.081111	3.180261	0.568779	0.308796	0.16702	0.089872	0.047935	0.025856	6,878.8047	385.60822	5.724623	1,044	0.926387	10	4.666667	3.888889	2.863889	1.889445	1.422222	0.941043	0.844829	0.572199	0.509752	0.208333	0.070707	0.054773	0.040336	0.026612	0.018963	0.012382	0.011116	0.007431	0.006797	0.450654	43,155	108.39544	207.68517	136.78796	0	0	25.75	66	143	0	98	0	0	54	0	80	0	0	0	0	0	4	0	0	6,435.3096	6,444.2749	6,433.4619	8,399.7275	8,943.1318	1.730824	1.728534	1.731118	1.341103	1.263187	20	10	1	1.436174	32.509495	21.624962	19.164412	15.734192	12.480772	8.905778	32.509495	21.624962	19.164412	15.734192	12.480772	8.668778	0.722433	0.45052	0.29037	0.185108	0.117743	0.073464	5.117284	461.23651	37.696796	18.591265	15.320601	15.574025	0.573545	0.335052	0.178183	0.100831	114.5	0	0	1	3	0	0	0	0	0	45	48	21	22	4	3	0.75	1.333333	41	-19	0.466667	-1.809524	0.142857	770.84076	36.388264	734.45245	77.625069	85.278481	97.218269	55.986153	28.797565	16.425537	4.298225	0	35.550434	369.66101	28.171394	35.318058	43.034393	18.28244	0	31.915081	83.637657	208.22612	236.67891	35.014828	0	15.87979	0	34.682064	48	[(2R,3S)-3-[[1-[butyl(methyl)carbamoyl]-5-cyanoindole-3-carbonyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1	BACE_51	1	null	7.69897	445.36969	4.4307	5	0	5	32	1	1	4	93.699997	95.335999	106.5582	49.436001	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	10	0	0	2	6	0	2	0	1	0	0	0	0	0	0	1	2	1	0	0	1	1	0	0	0	4	0	0	0	0	0	0	3.387	0	0	25.060101	0	0	1.2953	5.31	0	-5.5395	0	9.0004	0	0	0	0	0	0	5.9338	10.1761	2.4468	0	0	15.9524	4.9807	0	0	0	58.683102	0	0	0	0	0	0	3.387	0	0	2.506	0	0	0.6476	0.885	0	-2.7697	0	9.0004	0	0	0	0	0	0	5.9338	5.0881	2.4468	0	0	15.9524	4.9807	0	0	0	14.6708	0	0	0	0	0	0	176	628	212	568	57	22.364161	1.828571	2.011499	0.211458	2,788	5.620968	29.210625	27	2.85403	0.203219	6,316.0762	136.38454	164.36977	74.5	11,888	24,744	32.609375	13	12,172	51,903	174.25	114	1,928	134	63.70459	6.595978	6.116276	718	338	10.5625	1.757813	16.468061	9.168164	6.938541	5.001433	3.391642	2.041066	0.514627	0.261948	0.130916	0.070443	0.036469	0.018725	2,146.1001	167.04413	3.550109	1,080	0.785843	9	5.111111	3.736111	2.326667	1.618611	1.257914	0.92021	0.512731	0.44689	0.152637	0.257143	0.096436	0.065546	0.040115	0.027907	0.025158	0.020005	0.011394	0.012078	0.006636	0.555782	11,554	78.788704	136.38454	97.435837	0	0	19.75	56	68	0	190	0	0	7	0	50	0	0	0	0	0	42	0	0	2,130.4941	2,134.1665	2,126.5347	2,849.6377	3,053.0732	1.989039	1.986379	1.99161	1.562758	1.477264	14	7	1	1.533772	23.095648	15.114846	14.97321	11.990875	9.884216	6.971671	23.095648	15.114846	14.97321	11.990875	9.884216	6.771687	0.721739	0.431853	0.282513	0.168886	0.106282	0.065112	3.995971	313.10736	24.875582	9.789689	7.908722	7.610132	0.602848	0.346137	0.189764	0.107388	95.333336	0	0	1	3	0	0	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	444.77426	0	444.77426	25.618038	53.953518	97.160233	31.595757	18.911983	78.064568	0	0	17.775217	121.69493	0	40.543346	46.36557	0.447259	54.055416	25.739992	39.612499	70.946503	101.9246	49.777847	3.271739	7.98017	0	4.109308	51	(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl3-[(3,3,3-trifluoropropyl)sulfanyl]propanoylnitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organofluorine compound." }
Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1	BACE_52	1	null	7.69897	378.37469	3.1444	3	0	3	28	1	1	4	71.580002	73.585999	100.3472	48.398998	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	1	0	0	11	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	2	0	0	0	0	0	0	3.5339	0	0	30.813101	0	0	1.7314	6.0966	0	-0.6077	0	9.0861	0	0	0	0	0	0	6.1124	5.4462	2.6273	0	0	15.943	0	0	0	0	32.838799	0	0	0	0	0	0	3.5339	0	0	2.8012	0	0	0.8657	1.0161	0	-0.6077	0	9.0861	0	0	0	0	0	0	6.1124	5.4462	2.6273	0	0	15.943	0	0	0	0	16.419399	0	0	0	0	0	0	154	462	189	452	52	20.284718	1.898305	2.063605	0.222032	1,842	4.873016	25.799316	24	2.462087	0.199134	366.53241	114.47349	136.11169	62	8,019	14,804	20.897959	11	8,292	27,865	131.57143	90	1,164	90	45.092319	6.285788	2.665095	530	246	8.785714	1.188776	14.934021	8.53222	6.485444	4.857901	3.307721	1.972696	0.533358	0.275233	0.140988	0.073605	0.038462	0.019532	1,423.4667	125.84488	3.292042	1,080	0.825699	6.5	4.666667	3.361111	2.002222	1.195	0.858095	0.592049	0.361576	0.215008	0.069993	0.209677	0.101449	0.064637	0.039259	0.022981	0.019956	0.016916	0.011664	0.008959	0.006363	0.495497	6,587	68.489037	114.47349	84.683357	0	0	15.5	24	15	0	72	0	0	0	0	17	0	0	0	0	0	5	0	0	1,431.4584	1,433.1307	1,429.6945	1,673.7885	1,751.9877	2.011589	2.00974	2.013329	1.769275	1.706367	11	6	0.833333	1.575602	19.88854	13.430395	12.459478	11.175373	9.027765	6.564576	19.88854	13.430395	12.459478	11.175373	9.027765	6.364592	0.710305	0.433239	0.270858	0.169324	0.104974	0.066298	3.695281	264.95575	21.127262	8.554279	6.192409	6.454589	0.595006	0.370473	0.207435	0.121278	73.583336	0	0	1	3	0	0	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	25.739992	58.728821	68.990173	118.38372	31.432074	3.271739	7.98017	0	0	52	(5S)-2-amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-fluoro-4-iodophenyl)-2-methylpyrazol-3-one carrying additional cyclopropyl and 1-(dimethylamino)cyclobutyl substituents at positions 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of cyclopropanes and an olefinic compound." }
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1	BACE_53	1	null	7.638272	557.703	2.5806	4	3	12	41	2	2	5	100.41	89.168999	159.14349	70.068001	1	1	1	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	2	9	3	8	2	0	3	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	0	0	8.5139	24.3659	12.7274	31.076799	2.8264	0	6.1758	9.6032	4.8865	0	0	0	5.1546	0	6.2869	0	0	0	0	0	3.6673	4.0741	18.118799	35.3521	8.1312	0	0	0	0	0	0	0	0	0	0	4.2569	2.7073	4.2425	3.8846	1.4132	0	2.0586	2.4008	2.4433	0	0	0	5.1546	0	6.2869	0	0	0	0	0	3.6673	4.0741	18.118799	17.6761	8.1312	0	0	0	0	0	0	0	0	0	0	214	507	252	514	64	30.224344	1.968	2.090032	0.181895	6,063	7.393902	36.529278	28	3.102562	0.207828	986.94678	183.64738	232.437	88	26,256	39,848	50.042831	13	27,837	63,617	295.7561	202	3,844	241	41.642235	6.788382	2.084048	1,212	558	13.609756	2.077335	24.01325	14.678283	10.902056	8.119544	5.368311	3.614421	0.585689	0.326184	0.17584	0.097826	0.053683	0.029386	5,255.8159	424.97116	5.834009	5,220	0.978552	7.5	4.444445	2.506944	2.217778	1.642222	1.152698	0.605938	0.600151	0.509691	0.311507	0.166667	0.071685	0.039171	0.035203	0.024511	0.016706	0.009773	0.010003	0.00809	0.004945	0.381808	32,074	99.193001	183.64738	124.63438	0	0	21.5	36	108	0	0	0	0	57	0	0	0	0	0	0	0	0	0	0	5,063.5952	5,069.1333	5,064.5186	6,477.4258	6,850.1802	1.449411	1.447822	1.449153	1.140993	1.080115	17	9	0.888889	1.213578	28.769009	19.96106	17.468664	15.11359	11.55227	8.830483	28.769009	19.96106	17.468664	15.11359	11.55227	8.14165	0.701683	0.443579	0.281753	0.182091	0.115523	0.07205	4.970377	415.75659	32.395061	15.827263	14.101563	12.505492	0.574332	0.34427	0.18594	0.10536	89.166664	0	0	2	3	0	0	0	0	0	41	45	26	28	5	3	0.6	1.666667	53	-25	0.634146	-1.923077	0.115385	725.05042	1.780932	723.26947	80.259583	102.75294	105.19844	23.617411	6.659215	9.749552	4.298225	0	0	392.51505	27.87048	35.876671	7.226261	0	0	28.692131	79.025337	280.29895	193.88235	23.654478	0	23.859961	0	24.663788	53	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." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C	BACE_54	1	null	7.638272	389.3313	2.346	5	1	4	28	1	1	3	113.39	85.168999	91.342796	41.542999	1	1	0	1	0	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	6	0	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	3.0775	0.1507	0	14.2741	0	2.4827	0.5641	3.2449	0	-4.1852	0	8.3796	0	0	4.0204	0	9.8057	0	5.2048	4.9498	0	0	0	14.4324	6.3609	0	0	0	52.2201	0	0	0	0	0	0	3.0775	0.1507	0	2.379	0	2.4827	0.282	0.649	0	-2.0926	0	8.3796	0	0	4.0204	0	9.8057	0	5.2048	4.9498	0	0	0	14.4324	6.3609	0	0	0	17.4067	0	0	0	0	0	0	150	538	179	477	50	18.780642	1.768421	1.955679	0.230752	2,088	5.523809	26.493401	22	2.879706	0.232202	3,133.4402	109.15054	139.5795	65	8,791	18,001	23.857143	11	8,852	36,658	149.14285	108	1,152	130	62.479355	6.444767	4.783707	650	310	11.071428	1.647959	14.540589	7.996117	6.208046	4.321248	2.662337	1.424677	0.519307	0.266537	0.137957	0.073241	0.036977	0.018502	1,677	100.49665	4.509882	216	0.799612	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	84.690132	0	0	17.5	72	63	0	107	0	0	9	0	35	0	0	0	0	0	12	0	0	1,630.494	1,633.6633	1,627.9657	2,175.3203	2,339.2549	2.071504	2.067908	2.073926	1.58167	1.479645	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	85.166664	0	0	0	3	0	0	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	406.00595	0	406.00595	36.517349	37.363598	93.388649	19.400335	32.102867	10.364537	40.736389	0	17.775217	118.35703	9.751966	30.791382	79.482048	18.28244	0	0	53.205711	51.12484	87.955177	64.77182	-5.536391	9.75903	7.691464	-1.273525	54	N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-trifluoromethylphenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of (trifluoromethyl)benzenes." }
Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1	BACE_55	1	null	7.619789	369.8447	3.412	3	0	1	26	1	1	4	67.919998	59.279999	100.6789	46.083	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	3	1	0	7	0	0	2	5	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	1	0	12.6713	2.1598	0	23.6206	0	0	2.4683	9.5668	0	0.9044	0	9.3972	0	0	0	0	0	0	6.6307	0	2.9488	0	0	16.492901	8.8421	0	0	0	0	0	0	0	0	7.5541	0	4.2238	2.1598	0	3.3744	0	0	1.2341	1.9134	0	0.4522	0	9.3972	0	0	0	0	0	0	6.6307	0	2.9488	0	0	16.492901	8.8421	0	0	0	0	0	0	0	0	7.5541	0	150	345.60495	184	383.11111	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	55.833332	6,522	10,064.889	19.27219	12	6,712	15,621.556	114.53846	79	924	84	28.672173	6.09966	2.30109	460	213	8.192308	1.207101	14.914797	8.448178	7.454263	4.958389	3.725296	2.374869	0.573646	0.291317	0.162049	0.078705	0.042819	0.022195	1,040.5571	98.696114	2.648183	1,050	0.873949	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	79.10685	0	0	13.166667	6	24	0	0	27	0	5	0	0	17	0	0	0	0	0	0	0	1,164.3771	1,175.9684	1,164.1803	1,429.3298	1,483.6388	2.028634	2.014323	2.028807	1.676385	1.618865	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	59.277779	0	0	1	3	0	0	0	0	0	26	29	20	22	4	2	0.5	2	42	-20	0.769231	-2	0.1	411.18427	0	411.18427	50.678848	49.363106	45.990231	9.751966	16.265728	6.982158	0	0	0	232.15224	9.751966	30.791382	9.706819	0.447259	0	52.647068	58.844093	141.86218	75.524834	20.071724	3.556777	7.98017	0	0	55	(4R)-2'-amino-6-(3-chlorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(dimethylamino)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-alkylpyrrolidine, a member of cyclopropanes and an organic heterotricyclic compound. It is a conjugate base of a spirapril(1+)." }
S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C	BACE_56	1	null	7.585027	608.77142	1.8274	4	3	11	43	2	3	5	127.41	97.918999	168.25391	76.028	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	3	8	0	11	2	0	1	7	0	0	0	0	1	0	1	0	0	0	0	0	3	0	1	3	1	0	0	0	0	0	0	0	1	0	0	12.7168	20.684	0	42.8064	2.5558	0	1.3075	17.346701	0	0	0	0	5.0931	0	6.1939	0	0	0	0	0	12.3123	0	18.047899	53.8312	8.1176	0	0	0	0	0	0	0	-2.6867	0	0	4.2389	2.5855	0	3.8915	1.2779	0	1.3075	2.4781	0	0	0	0	5.0931	0	6.1939	0	0	0	0	0	4.1041	0	18.047899	17.943701	8.1176	0	0	0	0	0	0	0	-2.6867	0	0	228	549.02368	270	485.92307	77	30.917492	1.904059	2.052403	0.179845	6,732	7.45515	37.773232	31	3.089139	0.200167	11,516.861	200.52809	246.24411	92.166664	28,972	44,142.078	51.369389	15	30,542	70,640.922	313.11627	217	4,133	260	54.751785	6.88068	5.335178	1,279	592	13.767442	2.120065	25.368711	15.407186	11.906284	9.020857	6.2919	4.133689	0.58997	0.327812	0.177706	0.101358	0.054712	0.030395	5,633.0479	435.20251	5.833643	8,316	0.983437	9.5	5.333334	3.1875	3.287222	2.138889	1.413152	0.717935	0.647258	0.595	0.420877	0.202128	0.079602	0.041396	0.04503	0.0293	0.019904	0.010878	0.010611	0.008881	0.0061	0.447729	36,037	107.21589	200.52809	138.3092	0	0	23.027779	58	172	25	0	0	0	92	32	0	0	0	0	0	0	0	0	0	5,504.7412	5,618.7441	5,505.7061	7,275.5693	7,604.2896	1.525004	1.49539	1.524742	1.163738	1.113232	17	9	0.888889	1.251807	30.811903	21.516155	20.233091	17.258558	13.531275	10.247932	30.561903	20.69504	18.886129	16.140852	12.759398	9.444426	0.710742	0.44032	0.281883	0.181358	0.110951	0.069444	4.965961	454.23709	34.8241	16.064884	11.606347	13.010351	0.585022	0.348006	0.180453	0.104922	97.472221	0	0	0	4	1	0	0	0	0	43	47	26	29	5	2	0.4	2.5	56	-27	0.604651	-2.076923	0.076923	756.20178	1.780932	754.42084	90.475082	111.24863	102.3132	9.751966	9.059974	19.118279	0	0	0	414.23465	28.171394	19.348251	6.779002	33.175568	0	70.365707	41.130569	269.34143	223.46165	23.654478	0.230159	15.87979	0	24.663788	56	[(2R,3S)-3-[(4-ethyl-10-methyl-11,11-dioxo-11lambda6-thia-1,4,10-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-7-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium	{ "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." }
O=C1N(Cc2ccc(cc2)CN2C[C@@H](NC2=O)CCC)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N	BACE_57	1	null	7.568636	535.76379	7.6174	3	2	11	39	2	2	5	88.529999	78.584	156.1284	64.821999	1	1	0	1	1	0	1	1	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	18	0	4	3	0	3	2	0	1	0	0	0	1	2	0	0	0	0	0	2	0	0	2	0	0	0	0	0	0	0	0	0	0	0	4.9089	61.7976	0	17.123301	7.9644	0	5.6852	5.7943	0	1.3679	0	0	0	13	12.5239	0	0	0	0	0	8.0471	0	0	36.736698	0	0	0	0	0	0	0	0	0	0	0	4.9089	3.4332	0	4.2808	2.6548	0	1.8951	2.8972	0	1.3679	0	0	0	13	6.262	0	0	0	0	0	4.0236	0	0	18.368401	0	0	0	0	0	0	0	0	0	0	0	206	402	242	418	60	29.00795	1.991489	2.103902	0.18567	5,635	7.604589	35.521809	28	3.34313	0.230004	421.59933	169.1118	220.05946	82.5	24,491	32,745	54.896778	12	26,051	45,817	288.97437	203	3,353	251	36.21254	7.077323	1.866446	1,315	605	15.51282	2.370809	23.980297	15.775101	12.82999	9.777938	7.246003	4.505156	0.614879	0.366863	0.213833	0.123771	0.075479	0.039175	4,495	381.2106	5.6981	5,400	1.100588	8.5	4	3.402778	2.259445	1.598333	1.09424	0.654549	0.38148	0.255	0.246814	0.197674	0.066667	0.056713	0.040347	0.024974	0.016834	0.011483	0.00748	0.005543	0.00574	0.427716	31,865	93.271049	169.1118	117.06565	0	0	19.75	64	64	0	0	0	0	11	0	0	0	0	0	0	0	0	0	0	5,022.3569	5,026.1938	5,022.9473	5,916.0313	6,159.5913	1.286132	1.285099	1.285974	1.08651	1.042774	20	10	1	1.14257	27.244066	18.953459	16.968805	14.313497	11.302731	8.200278	27.244066	18.953459	16.968805	14.313497	11.302731	7.697545	0.698566	0.440778	0.282813	0.181184	0.117737	0.07331	4.921626	384.3812	30.457544	14.450556	13.68	11.285345	0.576211	0.336663	0.185262	0.108163	78.583336	0	0	2	3	0	0	0	0	0	39	43	28	28	5	5	1	1	51	-23	0.717949	-1.642857	0.178571	754.84052	0	754.84052	100.87746	35.562599	73.964432	0.704958	21.073372	0	0	0	0	522.65765	0	51.657536	14.262961	0.447259	0	93.568695	20.275957	479.63159	37.512234	20.071724	19.414068	7.98017	10.018279	0	57	(5R)-2-amino-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-3-[[4-[[(4S)-2-oxo-4-propylimidazolidin-1-yl]methyl]phenyl]methyl]imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrrolopyrimidines that is pyrrolo[2,3-d]pyrimidine which is substituted at positions 2 and 4 by o-(tetrahydrofuran-2-yl)phenyl and (1,2,3-triazol-1-yl)methyl groups, respectively. It is a member of tetrahydropyrrolopyrimidines, a tertiary amino compound, a carbohydrazide and a member of pyrrolidines." }
O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N	BACE_58	1	null	7.568636	530.63623	4.7385	4	2	3	40	2	2	5	106.83	90.752998	153.9324	73.960999	1	1	0	1	1	1	1	1	0	1	1	0	0	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	1	4	0	16	1	1	2	8	0	1	1	0	0	0	1	0	1	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	4.5546	9.7457	0	59.861099	1.4791	3.3111	2.2938	18.0875	0	0.6642	8.3268	0	0	0	5.8808	0	11.6749	0	0	0	0	0	0	35.4748	8.7911	0	0	0	0	0	0	0	0	0	0	4.5546	2.4364	0	3.7413	1.4791	3.3111	1.1469	2.2609	0	0.6642	8.3268	0	0	0	5.8808	0	11.6749	0	0	0	0	0	0	17.7374	8.7911	0	0	0	0	0	0	0	0	0	0	212	515	248	527	68	29.413414	1.959184	2.086181	0.184386	4,949	6.344872	34.870167	29	2.623047	0.179146	913.27979	187.20915	219.94035	84.5	21,534	34,260	34.072498	13	22,860	57,258	247.45	187	2,418	144	41.920311	6.742606	2.228682	982	453	11.325	1.375	22.522448	13.419472	10.684925	7.290875	5.195296	3.022226	0.563061	0.304988	0.172338	0.091136	0.051439	0.027727	3,350.4546	277.36862	2.838822	19,008	0.914964	9	4.666667	2.625	2.328889	1.930556	1.143673	1.071181	0.824641	0.57375	0.313948	0.204545	0.075269	0.038603	0.033752	0.025072	0.013779	0.012312	0.010057	0.008437	0.005606	0.421827	22,000	101.04852	187.20915	118.98774	0	0	20.25	28	57	0	0	0	0	16	0	0	0	0	0	0	0	0	0	0	4,065.0476	4,066.9502	4,065.5332	4,841.5142	5,019.3169	1.653595	1.652784	1.65339	1.382756	1.333035	14	8	0.75	1.365028	28.114309	19.318832	17.728197	14.76506	11.89045	8.186256	28.114309	19.318832	17.728197	14.76506	11.89045	8.186256	0.702858	0.439064	0.285939	0.184563	0.117727	0.075103	4.628386	423.74106	31.425619	14.650364	11.554499	11.509919	0.584077	0.341833	0.178482	0.099083	90.75	0	0	0	4	0	0	0	0	1	40	44	34	40	5	-1	-0.2	-5	81	-41	0.85	-2.411765	-0.029412	641.98871	19.065088	622.92365	43.796356	123.16357	116.40801	21.755644	33.181335	0	0	0	0	303.68381	16.813375	35.876671	6.779002	18.28244	0	102.95997	57.431351	115.76454	230.53375	10.035862	-5.536391	7.691464	0	45.356674	58	[(5R,14R)-19-(2-cyanophenyl)-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-5-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
O=C1N[C@@H](C[C@@H](CCCCCCCCC(=O)N(C)[C@H]1C)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C	BACE_60	1	null	7.568636	488.72559	3.9483	3	3	6	35	4	4	2	86.25	74.333	141.2681	60.377998	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	5	11	0	4	5	0	2	2	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	25.349199	38.9571	0	17.812599	10.4994	0	4.0543	6.6982	0	0	0	0	5.5464	0	6.89	0	0	0	0	0	4.2851	0	18.8619	37.937901	0	0	0	0	0	0	0	0	0	0	0	5.0698	3.5416	0	4.4531	2.0999	0	2.0272	3.3491	0	0	0	0	5.5464	0	6.89	0	0	0	0	0	4.2851	0	18.8619	18.968901	0	0	0	0	0	0	0	0	0	0	0	166	341	185	322	52	22.769625	1.764706	1.916615	0.209567	4,114	6.914286	32.372528	16	3.119606	0.229675	14,639.618	141.28717	190.48897	74.5	16,735	23,026	36.264488	10	16,622	31,024	235.08571	162	2,558	171	37.300941	6.054545	1.98447	939	463	13.228572	2.006531	22.762602	13.83219	10.992154	7.545672	4.875459	3.209444	0.65036	0.384228	0.233876	0.137194	0.081258	0.051765	3,320.2917	81.243927	5.527512	96	1.152683	7	4	2.375	1.782222	1.270833	0.958367	0.659722	0.567901	0.31375	0.190083	0.194444	0.085106	0.045673	0.034274	0.023534	0.017748	0.011574	0.011135	0.007844	0.00594	0.431332	20,732	78.035553	141.28717	103.369	0	0	19.25	14	39	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	3,729.8572	3,733.3215	3,730.4067	4,565.9248	4,790.8271	2.137208	2.135133	2.136882	1.740796	1.659039	17	9	0.888889	1.944019	25.794317	16.684448	14.653043	11.453279	8.017704	5.528893	25.794317	16.684448	14.653043	11.453279	8.017704	5.528893	0.736981	0.463457	0.311767	0.208241	0.133628	0.089176	4.3618	300.77502	31.219135	16.761431	12.87574	14.950782	0.571973	0.323039	0.151631	0.079119	74.333336	0	0	0	1	0	0	0	0	1	35	36	22	22	2	2	1	1	42	-20	0.628571	-1.818182	0.090909	768.24646	1.780932	766.46552	114.0093	50.958488	94.724991	0	5.29251	0	0	0	0	503.26117	18.41943	42.655674	0.704958	0	0	83.353333	39.649395	401.88348	109.11325	23.654478	0	24.148668	0	24.663788	60	[(2R)-2-hydroxy-2-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]ethyl]-[(3-propan-2-ylphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir." }
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N	BACE_62	1	null	7.522879	400.47629	2.8537	5	0	5	30	1	1	4	97.360001	66.585999	115.4583	53.415001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	2	0	9	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	3	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	12.834	5.065	0	30.4282	0	0	2.3788	13.1317	0	-0.2435	0	9.5923	0	0	0	0	0	0	6.7291	18.014099	2.9624	0	0	17.0173	0	0	0	0	0	0	0	0	0	0	0	4.278	2.5325	0	3.3809	0	0	1.1894	2.1886	0	-0.2435	0	9.5923	0	0	0	0	0	0	6.7291	6.0047	2.9624	0	0	17.0173	0	0	0	0	0	0	0	0	0	0	0	162	406	198	443	55	21.671013	1.904762	2.059302	0.214813	2,209	5.078161	27.345858	24	2.64388	0.192891	692.50128	126.2074	149.13086	64	9,506	15,379	25.302221	11	9,766	25,075	147.26666	95	1,568	120	28.812737	6.571883	2.498749	600	281	9.366667	1.324444	17.332033	9.989187	7.298142	5.487995	3.676875	2.41432	0.577734	0.302703	0.152045	0.079536	0.040854	0.02215	1,728.7	143.11107	3.162107	1,080	0.908108	7	4.222222	3.361111	2.002222	1.625556	1.19288	0.691043	0.321759	0.202816	0.074278	0.212121	0.087963	0.061111	0.036404	0.027552	0.021301	0.014397	0.009193	0.008818	0.005306	0.478861	8,145	73.850533	126.2074	90.214584	0	0	15.5	94	31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,748.0178	1,748.8905	1,748.155	1,956.3549	2,012.6205	2.026073	2.025124	2.025925	1.828577	1.78289	12	6	1	1.60832	21.302753	14.489568	12.915849	11.818025	9.469564	6.909727	21.302753	14.489568	12.915849	11.818025	9.469564	6.709743	0.710092	0.439078	0.26908	0.171276	0.105217	0.064517	3.835604	290.65274	23.168043	9.868055	6.997686	7.620785	0.583553	0.367907	0.204492	0.121107	66.583336	0	0	1	3	0	0	0	0	0	30	33	23	23	4	4	1	1	42	-19	0.766667	-1.652174	0.173913	486.92743	0	486.92743	54.558132	45.37352	106.60201	21.84379	18.911983	13.263793	9.976306	0	0	216.39789	0	40.23315	28.590353	0.447259	0	46.35144	41.317478	188.54089	86.097252	44.097675	3.271739	7.98017	0	0	62	(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine in which the amino groups at positions 1 and 2 are substituted by a pyridin-4-yl group and a p-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]phenyl group, respectively. It is a potent, selective dopamine D2 and D3 receptors (IC50 values are 320 nM, 13 nM, and 44 nM, respectively). The enantiomer of berbamoyloyl-AMP. It has a role as a dopamine agonist, an antidepressant and an antihypertensive agent. It is a pyrazolidine, a member of pyrazoles, a primary amino compound and a member of pyridines." }
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1	BACE_63	1	null	7.481486	537.75647	3.6475	3	4	15	39	2	2	3	98.279999	83.750999	158.05479	69.148003	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	5	9	0	8	3	0	2	4	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	26.961201	27.839199	0	32.178699	6.0694	0	3.0332	10.2372	0	2.3764	0	0	5.9616	0	12.6404	0	0	0	0	0	3.729	0	18.8011	35.558899	0	0	0	0	0	0	0	0	0	0	0	5.3922	3.0932	0	4.0223	2.0231	0	1.5166	2.5593	0	2.3764	0	0	5.9616	0	6.3202	0	0	0	0	0	3.729	0	18.8011	17.7794	0	0	0	0	0	0	0	0	0	0	0	194	415	219	414	55	26.235361	1.80695	1.959524	0.195234	5,408	7.298245	35.189976	22	3.092433	0.215511	28,001.846	166.60919	218.52815	83	22,243	31,537	48.239315	12	22,352	43,902	277.33334	186	3,562	227	39.918079	6.597521	2.060084	1,083	524	13.435898	2.059172	24.503088	14.642321	11.99933	7.539865	4.884255	3.190078	0.628284	0.35713	0.214274	0.11424	0.063432	0.035445	4,944.3999	214.77731	5.764557	180	1.071389	9.5	4.222222	2.375	2.134445	1.742778	1.023628	0.775227	0.6581	0.4625	0.342212	0.231707	0.075397	0.043182	0.038115	0.027663	0.015278	0.01292	0.011154	0.007839	0.006222	0.463256	28,206	89.931572	166.60919	115.00578	0	0	21	36	66	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	4,712.4287	4,717.3838	4,713.2041	5,889.854	6,208.3828	1.874486	1.872471	1.874173	1.497376	1.420343	17	9	0.888889	1.628965	28.415638	18.57452	17.13306	12.664233	9.444837	6.970453	28.415638	18.57452	17.13306	12.664233	9.444837	6.58437	0.728606	0.453037	0.305948	0.191882	0.12266	0.077463	4.713225	364.4646	33.501488	16.588648	16.280331	14.249856	0.575794	0.311283	0.157771	0.09107	83.75	0	0	1	2	0	0	0	0	0	39	41	17	17	3	3	1	1	31	-14	0.435897	-1.647059	0.176471	792.44092	1.780932	790.65997	106.22495	80.027122	111.25114	0	5.003803	9.368727	0	0	0	480.56516	18.41943	42.655674	7.226261	0	0	78.266518	67.115112	389.00192	113.71822	27.514008	0	23.859961	0	24.663788	63	2,6-dimethylheptan-2-yl-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium	{ "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." }
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCCc3cc(C2)ccc3)CC12CCC2	BACE_64	1	null	7.443698	505.7113	4.9962	3	3	5	37	3	3	5	75.169998	73.250999	146.6424	65.448997	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	1	14	0	7	3	0	1	5	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	4.9164	45.98	0	31.2264	5.7805	0	2.0828	15.9773	0	1.6579	0	0	5.722	0	6.661	0	0	0	0	0	0	0	18.728701	18.621	9.9645	0	0	0	0	0	0	0	0	0	0	4.9164	3.2843	0	4.4609	1.9268	0	2.0828	3.1955	0	1.6579	0	0	5.722	0	6.661	0	0	0	0	0	0	0	18.728701	18.621	9.9645	0	0	0	0	0	0	0	0	0	0	196	381	229	398	59	27.909338	2.027397	2.126136	0.189289	4,458	6.693694	33.422039	27	2.969079	0.208725	108.65082	161.02879	202.37589	78	19,628	26,555	34.622353	11	21,067	38,190	240.97298	171	2,589	156	33.604443	5.814953	1.959717	1,025	467	12.621622	1.726808	22.514057	14.738963	11.679579	8.323996	6.504504	4.541163	0.608488	0.359487	0.204905	0.117239	0.067755	0.040546	3,389.957	302.26303	5.339959	11,200	1.078461	8	3.111111	2.625	2.253333	1.1875	0.953469	0.730903	0.398337	0.3525	0.252015	0.195122	0.056566	0.044492	0.037556	0.018555	0.014898	0.012388	0.007967	0.008011	0.005479	0.395554	21,553	89.361259	161.02879	110.9753	0	0	18.5	4	26	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	3,974.8333	3,977.6438	3,975.3286	4,738.6074	4,935.6885	1.364118	1.363109	1.363943	1.142585	1.096885	16	8	1	1.218658	25.666716	18.032738	16.168205	12.953284	11.016544	8.367343	25.666716	18.032738	16.168205	12.953284	10.553156	8.367343	0.693695	0.439823	0.283653	0.182441	0.114708	0.074708	4.658523	365.83777	28.525877	14.578512	11.955185	11.239591	0.575708	0.331432	0.178525	0.104234	73.25	0	1	0	3	0	0	1	0	0	37	41	30	33	5	2	0.4	2.5	64	-31	0.810811	-2.066667	0.066667	697.85431	1.780932	696.07336	83.934471	71.823029	68.80648	9.751966	10.58502	5.065188	0	0	0	447.88812	28.171394	24.717337	0	0	0	66.553795	59.838543	340.5882	108.39716	28.755558	0	16.168497	0	24.663788	64	[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-[(2R)-2-hydroxy-2-[(3S)-5-oxo-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl]ethyl]azanium	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eliglustat, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1	BACE_67	1	null	7.39794	569.6377	3.0979	3	4	13	41	2	2	4	98.279999	106.752	151.9615	68.954002	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	12	2	0	2	6	0	1	0	0	1	0	2	0	0	0	0	0	1	0	1	2	0	0	0	0	3	0	0	0	0	0	0	4.5429	16.797001	0	42.052101	2.1669	0	2.5504	11.7589	0	-3.8524	0	0	4.679	0	11.9145	0	0	0	0	0	3.5347	0	17.5881	34.467701	0	0	0	0	47.464298	0	0	0	0	0	0	4.5429	2.3996	0	3.5043	1.0834	0	1.2752	1.9598	0	-3.8524	0	0	4.679	0	5.9572	0	0	0	0	0	3.5347	0	17.5881	17.233801	0	0	0	0	15.8214	0	0	0	0	0	0	210	609	241	546	61	28.720268	1.870722	2.014748	0.186597	6,276	7.653658	36.722366	26	3.102562	0.215492	10,629.041	179.7478	233.88165	91.5	26,520	46,365	51.613327	13	27,467	82,822	306.14633	206	4,106	209	66.887024	6.511424	5.67414	1,184	560	13.658537	2.122546	22.954819	13.837259	10.211485	7.067854	4.671874	2.976705	0.559874	0.314483	0.167401	0.094238	0.052493	0.029767	5,580.3335	342.28448	6.294946	1,080	0.943449	9.5	4.444445	2.625	2.214444	1.631667	1.084036	0.591199	0.608718	0.485	0.284565	0.215909	0.07286	0.043033	0.036907	0.025495	0.016938	0.009535	0.010495	0.007951	0.004665	0.439123	34,362	96.667557	179.7478	123.68816	0	0	23.75	36	66	0	138	0	0	22	0	114	0	0	0	0	0	6	0	0	5,285.3335	5,293.2451	5,282.063	6,808.3262	7,249.6685	1.589011	1.586841	1.5896	1.246678	1.174985	17	9	0.888889	1.344925	29.407202	19.63438	18.17058	14.032143	10.780818	7.718278	29.407202	19.63438	18.17058	14.032143	10.780818	7.332195	0.717249	0.446236	0.297878	0.187095	0.121133	0.077181	4.930238	399.01132	33.711288	16.225069	15.399996	13.340682	0.580023	0.326469	0.169669	0.096341	106.75	0	0	1	3	0	0	0	0	0	41	44	23	23	4	4	1	1	42	-19	0.560976	-1.652174	0.173913	702.58099	1.780932	700.80005	59.237293	119.59846	111.25114	0	64.35173	9.368727	0	0	0	338.77362	18.41943	42.655674	7.226261	54.055416	0	78.945702	52.041302	179.00742	186.57935	33.690342	0	23.859961	0	26.100143	67	[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of equimolar amounts of cyclohexyl-L-proline and fenticonazole nitrate, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cyclohexyl-L-proline nitrate." }
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1	BACE_68	1	null	7.39794	386.44641	3.2032	4	0	4	29	1	1	4	80.809998	65.085999	111.4188	52.888	1	0	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	0	0	11	0	0	2	6	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	11.5851	0	0	37.761398	0	0	2.2544	12.6636	0	-0.2964	0	9.4516	0	0	0	0	0	0	6.5665	5.7629	2.8903	0	0	16.6803	7.8823	0	0	0	0	0	0	0	0	0	0	3.8617	0	0	3.4329	0	0	1.1272	2.1106	0	-0.2964	0	9.4516	0	0	0	0	0	0	6.5665	5.7629	2.8903	0	0	16.6803	7.8823	0	0	0	0	0	0	0	0	0	0	158	402	194	430	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	8,881	14,574	24.606421	11	9,159	24,308	141.51724	92	1,436	116	26.54434	6.439898	2.491981	608	283	9.75862	1.353151	16.58634	9.266628	7.051487	5.327886	3.644916	2.152285	0.571943	0.289582	0.150032	0.078351	0.041896	0.021101	1,571.3334	134.35522	3.146146	1,080	0.868746	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	87.294685	0	0	15	30	49	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	1,596.5714	1,597.3956	1,596.7422	1,864.5504	1,929.8733	2.007295	2.006347	2.007108	1.759347	1.708618	13	7	0.857143	1.573215	20.595648	13.968399	12.618859	11.632292	9.35275	6.387557	20.595648	13.968399	12.618859	11.632292	9.35275	6.187573	0.710195	0.436512	0.268486	0.171063	0.107503	0.063789	3.788489	276.46378	22.203125	9.24038	6.491084	7.074666	0.590047	0.37388	0.203806	0.112275	65.083336	0	0	1	3	0	0	0	0	0	29	32	23	23	4	4	1	1	42	-19	0.793103	-1.652174	0.173913	459.47595	0	459.47595	48.332359	71.11351	76.956314	31.595757	21.558237	5.065188	0	0	0	204.85458	9.751966	40.23315	9.706819	0.447259	0	51.479984	45.655769	114.55614	156.32124	20.071724	3.271739	7.98017	0	0	68	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one	{ "generated_text": "The molecule is a pyrazole substituted at position 1 by a 4-(1-cyclopropyl-2-hydroxypropyl)phenyl group and at position 3 by a pyrrolidin-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of pyrrolidines and a member of cyclopropanes." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C(F)(F)F)[C@@H]1F)N)C	BACE_69	1	null	7.39794	439.33881	3.3198	5	1	5	31	3	3	3	113.39	102.335	96.065498	43.195999	1	0	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	0	0	6	2	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	5	0	0	0	0	0	0	3.0287	0	0	13.8812	-3.9008	2.4508	-0.0201	2.8502	0	-6.0335	0	8.2256	0	0	3.9615	0	9.8179	0	5.2393	4.916	0	0	0	14.4947	5.9108	0	0	0	81.6231	0	0	0	0	0	0	3.0287	0	0	2.3135	-1.9504	2.4508	-0.0101	0.57	0	-3.0168	0	8.2256	0	0	3.9615	0	9.8179	0	5.2393	4.916	0	0	0	14.4947	5.9108	0	0	0	16.3246	0	0	0	0	0	0	166	650	197	541	55	20.284718	1.722222	1.923883	0.222032	2,734	5.87957	28.806864	24	2.945659	0.222807	43,373.656	126.82362	159.70694	74	11,370	24,700	29.3923	13	11,375	52,981	176.3871	124	1,624	160	80.886749	6.864327	6.370241	762	367	11.83871	1.735692	15.744112	8.657475	6.772059	4.610312	3.023373	1.663815	0.507875	0.262348	0.135441	0.072036	0.03687	0.018695	2,213.6667	120.21204	4.702194	216	0.787043	10	5.333334	3.375	2.906667	1.5	0.915918	0.638889	0.431091	0.294375	0.268238	0.30303	0.106667	0.061364	0.053827	0.029412	0.022339	0.016382	0.013472	0.010151	0.010317	0.616643	12,101	73.688988	126.82362	93.970779	0	0	20.5	72	63	0	203	0	0	9	0	63	0	0	0	0	0	44	0	0	2,194.7261	2,199.4126	2,189.8494	2,906.0032	3,130.7114	2.070343	2.066571	2.073766	1.601405	1.49871	15	8	0.875	1.668506	22.974327	14.451563	14.476905	11.33081	9.135945	6.359579	22.974327	14.451563	14.476905	11.33081	9.135945	6.359579	0.741107	0.437926	0.289538	0.177044	0.111414	0.071456	3.896194	284.58865	25.331141	9.907605	7.619358	8.095837	0.606439	0.353134	0.1802	0.101871	102.33334	0	0	0	3	0	0	0	0	0	31	33	18	18	3	3	1	1	33	-15	0.580645	-1.666667	0.166667	440.76938	0	440.76938	32.248905	37.363598	93.388649	20.673861	86.158287	10.364537	4.699446	0	17.775217	138.09689	9.751966	30.791382	61.463577	72.33786	0	0	53.205711	51.12484	87.955177	52.398151	2.568832	9.75903	7.691464	1.721394	69	N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a cyclohexyl ester that is a synthetic analogue of fluorophenol, consisting of a cyclohexyl esterified at position 2 and chloroethyl esters of N-(2,3-difluoro-4-phenylbutan-2-yl)-L-alaninamide (the 2S,3S stereoisomer). It is used as a herbicide for the control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide and an agrochemical. It is a nitrile, a member of cyclohexanones, a nitrile, an organofluorine compound and a pyrrolopyrimidine." }
Fc1c(cccc1OC)-c1cc(ccc1)[C@]1([NH+]=C(N2CC(F)(F)CN=C12)N)c1ccncc1	BACE_70	1	null	7.39	452.4516	1.8108	3	0	4	33	1	1	5	77.709999	82.335999	114.3468	54.971001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	2	0	11	0	0	2	6	0	2	0	1	0	0	0	0	0	0	1	1	1	0	0	0	1	0	0	0	3	0	0	0	0	0	0	3.3539	1.7357	0	36.624802	0	0	3.7925	9.5149	0	-1.5474	0	9.9432	0	0	0	0	0	0	6.3307	5.7453	3.0441	0	0	0	7.301	0	0	0	53.453499	0	0	0	0	0	0	3.3539	0.8679	0	3.3295	0	0	1.8962	1.5858	0	-0.7737	0	9.9432	0	0	0	0	0	0	6.3307	5.7453	3.0441	0	0	0	7.301	0	0	0	17.817801	0	0	0	0	0	0	186	551	229	530	63	24.443602	1.941176	2.097435	0.202263	2,857	5.410985	29.593468	30	2.680273	0.187763	584.78802	146.86827	169.4184	74	12,522	22,772	29.195593	13	13,176	43,116	173.15152	115	1,919	140	52.42001	7.013722	4.254273	734	336	10.181818	1.349862	17.7262	10.304175	7.98068	5.950162	4.338576	2.707024	0.537158	0.278491	0.142512	0.074377	0.039442	0.020052	2,129.7012	211.64026	3.42693	6,264	0.835474	8	5.333334	3.986111	2.561667	1.493889	1.140544	0.852466	0.55054	0.368758	0.230285	0.216216	0.095238	0.063272	0.03941	0.022635	0.02001	0.016394	0.011968	0.009704	0.009211	0.494846	11,257	84.541039	146.86827	100.76737	0	0	18.5	39	47	0	92	0	0	0	0	27	0	0	0	0	0	24	0	0	2,234.8333	2,237.9866	2,231.7593	2,766.6082	2,927.157	1.809686	1.807614	1.811416	1.511444	1.44253	13	7	0.857143	1.424958	23.216969	15.854139	15.051887	13.035268	11.244865	8.347221	23.216969	15.854139	15.051887	13.035268	11.244865	8.147238	0.703545	0.42849	0.268784	0.162941	0.102226	0.062671	4.060873	344.03726	24.514957	9.702385	7.171694	7.207683	0.59533	0.364235	0.208879	0.123338	84.833336	0	0	1	4	0	0	0	0	0	33	37	27	29	5	3	0.6	1.666667	55	-26	0.818182	-1.925926	0.111111	482.71606	5.244615	477.47144	44.161297	71.11351	70.709793	30.322231	18.911983	10.745362	36.036945	0	17.775217	182.93971	9.751966	19.148586	71.909821	0.447259	0	42.899986	36.276318	41.786266	201.54718	31.598284	13.020271	0	-7.379991	21.710098	70	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the member of the imidazole group of equimolar amounts of equimolar amounts of cinacalcet and hydrogen chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cinacalcet." }
O=C(N[C@H]([C@H](O)C[NH2+][C@H]1CC(Cc2nn(cc12)CC(C)(C)C)(C)C)Cc1ccccc1)C	BACE_71	1	null	7.356547	441.6293	1.8778	3	3	9	32	3	3	3	83.760002	67.167	128.1886	56.452999	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	6	5	0	6	3	0	1	3	0	2	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	30.7871	15.7904	0	24.498501	5.5504	0	1.5712	9.6301	0	4.3483	0	0	5.6657	0	6.0494	0	0	0	0	8.0457	0	4.5154	17.9776	16.535101	0	0	0	0	0	0	0	0	0	0	0	5.1312	3.1581	0	4.0831	1.8501	0	1.5712	3.21	0	2.1741	0	0	5.6657	0	6.0494	0	0	0	0	8.0457	0	4.5154	17.9776	16.535101	0	0	0	0	0	0	0	0	0	0	0	168	339	190	343	45	21.265547	1.761468	1.943613	0.216851	3,124	6.298387	29.836584	23	2.886698	0.228606	22,971.514	127.91745	168.16145	68	12,992	18,462	33.140625	12	13,073	26,021	195.25	139	1,800	130	28.120033	5.019133	1.974801	790	380	11.875	1.585938	20.558926	11.804492	11.476474	6.13845	4.696771	3.068255	0.642466	0.347191	0.229529	0.109615	0.064339	0.035677	2,716.2012	143.02939	5.335388	174	1.041573	10.5	3.111111	2.944444	2.141667	1.546111	0.837551	0.894168	0.399109	0.413125	0.302936	0.308824	0.062222	0.065432	0.044618	0.032211	0.018612	0.019438	0.009734	0.012151	0.007972	0.573242	14,419	73.390976	127.91745	92.536308	0	0	17	29	48	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	2,729.6165	2,732.291	2,730.0378	3,378.2039	3,556.1917	1.813201	1.811395	1.812919	1.466554	1.393788	15	8	0.875	1.588594	23.518297	14.916435	15.542691	9.915695	8.436767	6.299793	23.518297	14.916435	15.542691	9.915695	8.436767	5.997044	0.734947	0.438719	0.310854	0.177066	0.115572	0.074038	4.131098	284.42145	26.602076	11.16	12.888889	9.277474	0.596317	0.294133	0.161869	0.098628	67.166664	0	0	1	2	0	0	0	0	0	32	34	15	16	3	2	0.666667	1.5	30	-14	0.46875	-1.866667	0.133333	650.30768	1.780932	648.52673	97.715881	45.011761	92.886002	10.921895	5.29251	0	4.988153	0	0	393.49149	18.41943	26.504679	0	11.530024	0	94.428604	-3.551821	306.39438	126.99455	28.755558	7.98017	8.188327	0	24.663788	71	[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of 1,-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-methyl-L-alanine. The major species at pH 7.3. It is a conjugate acid of a 1,-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-methyl-L-alanine." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(NC(=O)Cn1c2cc(ccc2cc1)C#N)=N	BACE_72	1	null	7.356547	457.31259	2.9079	4	2	7	31	0	0	3	122.8	80.891998	116.0676	53.792	1	1	0	1	0	1	1	1	1	0	0	0	0	1	1	0	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	1	2	0	7	0	1	3	5	2	0	0	0	0	1	3	0	1	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	0	2	0	3.2097	2.9702	0	21.2384	0	2.8553	2.3887	6.4504	3.617	0	0	0	0	11	13.3398	0	10.41	0	0	0	0	3.0621	0	29.094299	0	0	0	0	0	0	0	0	0	15.0463	0	3.2097	1.4851	0	3.0341	0	2.8553	0.7962	1.2901	1.8085	0	0	0	0	11	4.4466	0	10.41	0	0	0	0	3.0621	0	14.5472	0	0	0	0	0	0	0	0	0	7.5232	0	158	435.20987	182	433.22223	46	21.095648	1.805825	1.974874	0.217723	3,251	6.991398	29.78808	20	3.211	0.269577	7,618.2773	117.86346	165.18129	67.666664	13,657	23,372.889	33.023933	11	13,924	40,301.086	209.74193	156	1,666	135	39.922485	5.325687	2.060711	914	435	14.032258	2.097815	16.422518	9.133256	6.721419	4.35359	2.833709	1.727807	0.529759	0.276765	0.146118	0.076379	0.040482	0.021871	2,797.2415	151.90277	6.916946	174	0.830296	8	3.333333	2.479167	2.172778	0.878889	0.788617	0.411494	0.302855	0.2425	0.122543	0.242424	0.072464	0.053895	0.049381	0.021972	0.024644	0.012859	0.011217	0.008981	0.004713	0.497838	17,339	68.815086	117.86346	98.560875	0	0	16.833334	101	92	0	0	94	0	12	0	0	28	0	0	0	0	0	0	4	2,532.2478	2,562.5081	2,532.0127	3,497.7278	3,742.1423	1.745344	1.728969	1.745364	1.262637	1.178456	18	9	1	1.372753	23.543242	15.33861	14.434772	11.104836	9.302519	6.837153	22.543242	14.761259	13.69319	10.440982	8.456458	5.969594	0.727201	0.447311	0.297678	0.183175	0.120807	0.08067	4.220761	260.94186	26.515368	12.567368	11.741118	10.749302	0.582028	0.326934	0.178895	0.102842	80.888885	0	0	1	2	0	0	0	0	0	31	33	15	17	3	1	0.333333	3	33	-16	0.483871	-2.133333	0.066667	481.90305	0	481.90305	42.194962	51.479984	120.18996	10.921895	39.832325	8.518303	4.298225	0	0	204.46739	-0.300915	58.436535	13.042606	18.28244	0	62.39415	47.502571	81.90612	135.15753	30.107586	19.414068	15.96034	0	0	72	N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-2-(6-cyanoindol-1-yl)acetamide	{ "generated_text": "The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 1-(2-aminoethyl)-2,4-diaminonaphthalene. It has a role as an anti-arrhythmia drug. It is a member of benzamides, a dichlorobenzene, a nitrile and a primary amino compound." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C	BACE_73	1	null	7.327902	473.61829	4.278	2	3	9	34	2	2	3	65.940002	81.167999	130.00121	58.838001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	4	7	0	7	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	0	0	0	0	0	19.581499	22.9757	0	27.008699	2.5109	0	1.3796	10.0568	0	3.973	0	0	5.7629	0	5.8327	0	0	0	0	0	0	0	18.059	16.5091	0	0	0	0	34.826099	0	0	0	0	0	0	4.8954	3.2822	0	3.8584	1.2555	0	1.3796	2.0114	0	1.9865	0	0	5.7629	0	5.8327	0	0	0	0	0	0	0	18.059	16.5091	0	0	0	0	17.413099	0	0	0	0	0	0	176	425	202	388	53	22.651842	1.773913	1.946885	0.210111	3,550	6.327986	31.131395	23	2.821711	0.214556	12,882.381	141.36749	181.01149	74	14,720	23,386	32.941177	12	14,802	36,294	208.82353	148	2,068	124	46.418785	5.691464	2.335633	800	386	11.352942	1.588235	20.834641	12.339794	10.843616	7.030452	5.126414	3.06759	0.612784	0.342772	0.208531	0.113394	0.065723	0.037871	3,156.1667	156.69473	5.469247	216	1.028316	10.5	4.222222	2.8125	1.773333	1.791667	1.039184	0.784722	0.570673	0.334375	0.318029	0.291667	0.081197	0.053066	0.033459	0.033179	0.018557	0.015091	0.012142	0.008155	0.008155	0.546513	16,263	79.539177	141.36749	99.612694	0	0	19	4	14	0	28	0	0	5	0	30	0	0	0	0	0	4	0	0	3,100.9346	3,104.3674	3,099.002	3,737.2534	3,923.8408	1.888772	1.886856	1.889541	1.579017	1.50873	14	7	1	1.659154	24.93251	15.981819	15.774277	11.203	9.302227	6.094495	24.93251	15.981819	15.774277	11.203	9.302227	6.094495	0.733309	0.443939	0.303351	0.180694	0.119259	0.075241	4.204068	312.96967	28.453619	12.417217	11.225083	10.391611	0.59246	0.320014	0.167188	0.093857	81.166664	0	0	0	3	0	0	0	0	0	34	36	18	18	3	3	1	1	33	-15	0.529412	-1.666667	0.166667	653.36938	23.105251	630.26416	79.791893	46.453693	68.80648	21.32432	7.938765	11.360349	0	0	35.550434	382.14346	18.41943	24.717337	35.550434	0	0	61.106525	36.54715	304.68671	108.20742	23.302103	7.98017	8.188327	0	24.663788	73	[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-tert-butylphenyl)cyclohexyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N	BACE_74	1	null	7.318759	335.40289	1.9669	4	0	1	25	1	1	4	84.470001	55.501999	95.689903	42.805	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	3	2	0	6	0	0	2	4	0	2	0	1	0	0	0	0	0	0	1	2	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	13.6519	5.3443	0	20.1005	0	0	2.7166	9.2342	0	1.872	0	9.5076	0	0	0	0	0	0	6.8176	11.0516	3.0583	0	0	16.706499	0	0	0	0	0	0	0	0	0	0	0	4.5506	2.6721	0	3.3501	0	0	1.3583	2.3086	0	0.936	0	9.5076	0	0	0	0	0	0	6.8176	5.5258	3.0583	0	0	16.706499	0	0	0	0	0	0	0	0	0	0	0	144	338	177	366	47	18.087494	1.875	2.061636	0.235131	1,326	4.42	23.305948	25	2.428493	0.203279	539.61841	98.678574	116.10381	53.5	5,858	9,379	18.016001	11	6,057	15,169	106.08	73	827	84	24.980934	6.09752	2.179004	441	203	8.12	1.1744	14.652768	8.346833	7.711292	5.160235	3.999621	2.631302	0.586111	0.298101	0.175257	0.084594	0.047615	0.025547	919.41907	90.503975	2.454909	1,050	0.894304	7.5	4.222222	3.361111	2.173889	1.490278	0.69805	0.446216	0.279935	0.129066	0.049383	0.267857	0.09596	0.071513	0.048309	0.034658	0.021153	0.018592	0.013997	0.010756	0.012346	0.582794	4,382	61.190189	98.678574	73.806541	0	0	12.75	56	25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,070.619	1,071.2615	1,070.7207	1,225.1213	1,266.7341	1.98133	1.980257	1.981162	1.759641	1.709319	10	5	1	1.602908	17.819626	11.822934	11.945272	10.006471	8.489629	6.283567	17.819626	11.822934	11.945272	10.006471	8.489629	6.083582	0.712785	0.422248	0.271483	0.16404	0.101067	0.062077	3.445447	231.81586	18.367348	6.557851	5.258488	4.818013	0.610238	0.362469	0.202928	0.121891	55.5	0	0	1	3	0	0	0	0	0	25	28	20	22	4	2	0.5	2	42	-20	0.8	-2	0.1	402.78958	0	402.78958	54.84317	12.655202	97.160233	21.84379	18.911983	13.263793	0	0	0	184.11142	0	30.791382	28.590353	0.447259	0	37.771442	17.179159	178.56459	53.810783	44.097675	3.556777	7.98017	0	0	74	(4R)-2'-amino-2,2,3'-trimethyl-6-pyrimidin-5-ylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one	{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-diaminophenyl and (1,2,4-triazol-1-yl)methyl groups, respectively. It is a member of pyrazoles, a member of triazoles, a tertiary amino compound and a member of pyrazoles." }
O(C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(OC)=O)C)C)Cc1ccccc1)C	BACE_75	1	null	7.31158	1,007.2221	3.1884	12	6	28	72	8	8	3	276.17999	184.41701	266.63	112.741	1	1	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	11	9	0	10	10	0	9	2	0	1	0	1	0	0	4	0	0	0	0	0	3	0	1	9	2	0	0	0	0	0	0	0	0	0	0	51.1702	21.3008	0	39.379299	11.2043	0	12.2627	5.53	0	0.9167	0	9.9729	0	0	25.1689	0	0	0	0	0	12.0638	0	19.3997	176.6801	17.294201	0	0	0	0	0	0	0	0	0	0	4.6518	2.3668	0	3.9379	1.1204	0	1.3625	2.765	0	0.9167	0	9.9729	0	0	6.2922	0	0	0	0	0	4.0213	0	19.3997	19.6311	8.6471	0	0	0	0	0	0	0	0	0	0	354	988	402	881	111	45.081669	1.684211	1.870366	0.148936	29,019	11.353287	56.88237	36	3.793986	0.182676	20,200,000,000,000	396.57492	480.59113	160	117,090	193,549	127.08796	26	117,151	319,286	806.08331	574	16,710	524	140.16463	7.27593	2.893902	3,213	1,582	21.972221	3.141975	43.767902	24.594172	20.261528	12.341227	8.1191	5.136452	0.607888	0.332354	0.196714	0.101158	0.055994	0.032103	28,392.6	675.69977	11.077543	180	0.997061	18.5	8.888889	6.180555	5.112222	3.427222	2.986893	2.062536	1.549036	1.298742	0.987552	0.25	0.0863	0.055681	0.040573	0.025016	0.020599	0.013481	0.010757	0.009277	0.007261	0.511684	232,523	180.86923	396.57492	213.75833	0	0	43	273	990	0	0	0	0	830	0	0	0	0	0	0	0	0	0	0	26,078.803	26,115.207	26,084.826	35,291.82	37,728.27	1.989288	1.986515	1.988838	1.480734	1.386663	28	14	1	1.795749	54.034077	33.734089	31.838467	23.204702	17.872278	12.41819	54.034077	33.734089	31.838467	23.204702	17.872278	12.032107	0.750473	0.455866	0.309111	0.190202	0.123257	0.077627	6.561791	850.59363	66.280495	32.792912	27.440954	30.187923	0.585036	0.322949	0.167192	0.090328	184.41667	0	0	1	2	0	0	0	0	0	72	74	17	17	3	3	1	1	31	-14	0.236111	-1.647059	0.176471	1,406.3215	0	1,406.3215	196.68768	104.34203	294.07071	19.503931	5.29251	0	0	0	0	786.42462	26.390463	172.8907	40.390213	0	0	127.02287	94.462967	586.91821	214.90131	60.535145	7.98017	56.069351	8.360995	10.399104	75	methyl (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate	{ "generated_text": "The molecule is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent." }
S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_76	1	null	7.309804	547.62567	2.6832	3	4	9	37	4	5	3	125.61	108.251	133.58701	59.375	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	5	0	6	4	0	0	6	0	2	0	1	1	0	0	0	0	0	0	0	0	0	2	2	0	0	0	0	4	0	0	0	1	0	0	14.9315	8.9487	0	23.0348	1.9049	0	0	10.5298	0	-2.474	0	9.2702	4.9101	0	0	0	0	0	0	0	0	0	31.452101	35.389	0	0	0	0	66.452301	0	0	0	-2.5396	0	0	4.9772	1.7897	0	3.8391	0.4762	0	0	1.755	0	-1.237	0	9.2702	4.9101	0	0	0	0	0	0	0	0	0	15.726	17.6945	0	0	0	0	16.6131	0	0	0	-2.5396	0	0	198	577.02368	228	423.46155	60	23.462772	1.675472	1.885379	0.206448	4,718	7.084084	33.692253	28	3.105441	0.224453	989,975.94	158.14983	204.30313	83.666664	19,367	34,585.77	43.813004	16	19,349	59,987.848	255.02702	180	2,776	163	85.657036	6.423774	6.146331	1,015	494	13.351352	2.287801	21.393625	12.754996	11.786082	7.518734	5.464746	3.510574	0.578206	0.327051	0.196435	0.108967	0.06584	0.038158	3,993.6667	182.61346	5.934377	216	0.981154	13.5	5.555556	3.5625	2.92	1.777778	1.263673	0.954861	0.785336	0.576875	0.392409	0.346154	0.092593	0.059375	0.054074	0.031746	0.02217	0.017051	0.015399	0.012018	0.008918	0.650579	24,705	87.703651	158.14983	116.30405	0	0	22.777779	9	52	11	62	0	0	41	15	134	0	0	0	37	0	27	0	0	3,994.8511	4,088.6162	3,990.1284	4,826.1094	4,988.8179	1.8914	1.84165	1.892998	1.591661	1.55196	17	9	0.888889	1.603837	28.008783	17.812717	19.583286	13.637847	10.425294	7.914819	27.758783	16.959164	18.297056	12.823072	9.395264	6.989276	0.750237	0.43485	0.304951	0.185842	0.113196	0.07597	4.384002	350.88205	31.787863	12.417627	11.72336	10.668373	0.618436	0.330675	0.148036	0.087569	107.80556	0	0	0	3	0	0	0	0	0	37	39	18	18	3	3	1	1	33	-15	0.486486	-1.666667	0.166667	648.48401	1.780932	646.70313	54.331882	88.148872	94.907593	0	64.640434	10.364537	0	0	17.775217	318.31549	35.057926	12.853045	51.570648	54.055416	0	65.23716	21.714685	180.72266	147.03113	36.498634	0.980913	16.376654	0	26.385181	76	[(3R,4S,5S)-5-[[4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]phenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)CF	BACE_77	1	null	7.309804	407.32169	2.3978	5	1	5	29	1	1	3	113.39	92.668999	91.195	41.452	0	1	0	1	0	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	6	0	1	2	5	0	2	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	4	0	0	0	0	0	0	0	-0.7365	0	13.4377	0	2.4388	0.1605	2.1671	0	-5.3936	0	8.1774	0	0	3.871	0	9.767901	0	4.7603	4.876	0	0	0	14.3415	6.1587	0	0	0	68.612396	0	0	0	0	0	0	0	-0.3683	0	2.2396	0	2.4388	0.0803	0.4334	0	-2.6968	0	8.1774	0	0	3.871	0	9.767901	0	4.7603	4.876	0	0	0	14.3415	6.1587	0	0	0	17.153099	0	0	0	0	0	0	154	590	185	495	53	19.473787	1.77551	1.95719	0.226608	2,258	5.561576	27.193424	22	2.862315	0.22511	3,312.8435	115.55012	145.80721	68.5	9,462	20,062	24.925089	11	9,497	42,229	155.72414	111	1,297	140	73.248367	6.476017	5.150026	675	323	11.137931	1.659929	14.625661	8.116932	6.129737	4.295878	2.752428	1.46962	0.504333	0.261837	0.133255	0.069288	0.035288	0.017706	1,826	105.77542	4.488301	216	0.78551	8.5	5.333334	3.125	2.648889	1.25	0.72898	0.557292	0.369866	0.214375	0.19396	0.274194	0.115942	0.058962	0.052978	0.027174	0.020249	0.018576	0.012754	0.007656	0.008816	0.588486	9,482	68.311096	115.55012	89.114754	0	0	18.75	72	63	0	143	0	0	9	0	48	0	0	0	0	0	25	0	0	1,753	1,756.9854	1,749.4285	2,388.8386	2,586.0325	2.130974	2.126757	2.134266	1.603416	1.492746	14	7	1	1.664316	21.233841	13.719494	12.906442	10.946396	8.671799	6.161632	21.233841	13.719494	12.906442	10.946396	8.671799	6.161632	0.732201	0.442564	0.280575	0.176555	0.111177	0.074237	3.770392	259.82208	23.428288	9.496349	6.619976	7.671835	0.596164	0.368109	0.190133	0.104409	92.666664	0	0	0	3	0	0	0	0	0	29	31	18	18	3	3	1	1	33	-15	0.62069	-1.666667	0.166667	410.20554	36.94923	373.25632	33.655903	28.7836	75.941307	45.42767	32.102867	10.364537	40.736389	0	17.775217	125.41805	9.751966	30.791382	97.500519	18.28244	0	0	42.899986	18.252514	109.87006	72.216103	-5.536391	9.75903	7.691464	-1.273525	77	N-[3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a pyrrolopyridine that is pyrrolo[2,3-b]pyridine which is substituted at positions 2, 4, and 5 by cyano, fluorine, and 3-amino-2,3-difluorophenyl groups, respectively. It is a nitrile, a pyrrolopyridine, a nitrile and a primary amino compound." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C	BACE_78	1	null	7.2924	353.35031	1.9168	5	1	4	26	1	1	3	113.39	69.418999	91.540199	41.724998	1	1	0	1	0	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	2	0	6	0	1	2	5	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	4.0497	3.974	0	16.068899	0	2.5757	1.4334	5.5786	0	0.3133	0	8.814	0	0	4.3399	0	9.8859	0	6.177	5.1067	0	0	0	14.626	7.3331	0	0	0	17.566601	0	0	0	0	0	0	4.0497	1.987	0	2.6781	0	2.5757	0.7167	1.1157	0	0.3133	0	8.814	0	0	4.3399	0	9.8859	0	6.177	5.1067	0	0	0	14.626	7.3331	0	0	0	17.566601	0	0	0	0	0	0	136	428	159	409	42	18.087494	1.846154	2.005058	0.235131	1,770	5.446154	25.079435	19	2.888155	0.247382	345.19705	96.084709	127.24004	58	7,527	14,165	22.035503	9	7,646	26,652	136.15384	98	992	114	39.979576	6.363648	2.132228	600	284	10.923077	1.627219	13.991767	7.868153	6.015024	4.125455	2.685824	1.3708	0.538145	0.281005	0.150376	0.080891	0.041966	0.021759	1,408.3334	90.653526	4.460076	216	0.843016	7	3.777778	2.25	1.666667	0.951389	0.568163	0.432292	0.271101	0.134375	0.1608	0.25	0.094444	0.053571	0.04386	0.02883	0.018939	0.016011	0.011787	0.006108	0.01005	0.52355	7,349	58.492264	96.084709	78.690132	0	0	15	72	63	0	35	0	0	9	0	13	0	0	0	0	0	0	0	0	1,371.4822	1,373.5109	1,370.8708	1,797.3446	1,916.856	1.98433	1.981543	1.984965	1.530429	1.439274	14	7	1	1.542057	18.733841	12.408834	11.52045	9.437786	7.669587	4.700126	18.733841	12.408834	11.52045	9.437786	7.669587	4.700126	0.720532	0.443173	0.288011	0.185055	0.119837	0.074605	3.695152	215.49577	20.669699	8.961201	7.475245	7.124051	0.588553	0.345065	0.17797	0.09462	69.416664	0	0	0	3	0	0	0	0	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	397.60678	0	397.60678	40.966709	37.363598	93.388649	20.673861	32.102867	10.364537	4.699446	0	17.775217	140.27191	9.751966	30.791382	43.445107	18.28244	0	0	53.205711	77.489082	89.256058	57.934544	0	9.75903	7.691464	0	78	N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a cyano group at position 4, a aminocarbonyl group at position 4 and a methoxy group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a nitrile, an aminopyridine, a pyridine alkaloid, a monocarboxylic acid amide and an alkaloid. It derives from a hydride of a 2,2'-bipyridine." }
S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C	BACE_79	1	null	7.275724	544.79059	2.5398	6	5	19	37	5	5	0	161.92999	89.832001	149.72501	59.703999	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	8	8	0	0	7	0	4	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	1	4	0	0	0	0	0	1	0	0	0	0	0	38.8741	23.8687	0	0	12.1703	0	6.8879	0	0	0	0	0	0	0	25.055201	0	0	0	0	0	0	0	18.6408	73.924301	0	0	0	0	0	3.6176	0	0	0	0	0	4.8593	2.9836	0	0	1.7386	0	1.722	0	0	0	0	0	0	0	6.2638	0	0	0	0	0	0	0	18.6408	18.4811	0	0	0	0	0	3.6176	0	0	0	0	0	164	400.44446	177	341	49	21.095648	1.597122	1.768537	0.217723	4,830	7.252252	33.856522	11	3.243803	0.226304	5,422,720	148.85999	205.06223	81	18,165	27,014.334	46.141708	11	16,692	36,405.332	261.08109	179	3,037	231	57.530827	6.329178	2.246995	978	516	13.945946	2.274653	24.186762	13.642153	10.818616	6.034366	4.024628	2.582683	0.653696	0.378949	0.235187	0.12315	0.071868	0.040995	4,830	-114.9465	6.32785	1	1.136846	9.5	4	2.5	2.56	1.5	0.979592	0.9375	0.592593	0.48	0.363636	0.263889	0.086957	0.05102	0.045714	0.02381	0.016603	0.016164	0.010217	0.0096	0.007737	0.523974	25,131	79.428825	148.85999	114.48441	249	2	22.444445	39	121	27	0	0	0	80	39	0	0	0	0	0	0	0	0	0	4,408.4644	4,471.9668	4,409.1929	5,640.1445	5,921.7383	5.910556	5.837661	5.909546	4.610309	4.385495	18	9	1	5.409897	28.896795	17.917429	15.8272	10.271046	7.624332	6.013225	28.543242	17.313875	15.400423	9.992207	7.391175	5.739872	0.771439	0.480941	0.334792	0.203923	0.131985	0.091109	4.3436	306.21872	37.5	21.273731	17.730486	21.561214	0.558494	0.289035	0.147887	0.089974	89.833336	0	0	0	0	0	0	0	0	0	37	36	0	0	0	0	0	0	0	0	0	0	0	842.68634	0	842.68634	141.67374	16.638498	152.0058	0	0	0	0	0	0	532.36829	16.638498	85.311348	13.558003	17.368519	0	66.283707	31.258135	497.52246	34.493179	40.143448	7.98017	32.128838	0	0	79	(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide	{ "generated_text": "The molecule is a tripeptide composed of three L-leucine units joined to L-serine via a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-serine." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C(F)F	BACE_80	1	null	7.267606	389.3313	2.0811	5	1	5	28	1	1	3	113.39	84.751999	91.3526	41.542999	0	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	0	2	0	6	1	1	2	5	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	3	0	0	0	0	0	0	0	2.4498	0	14.3419	-2.1861	2.4856	0.5987	3.3439	0	-1.2977	0	8.3963	0	0	4.0319	0	9.8082	0	5.2511	4.955	0	0	0	14.4389	6.9153	0	0	0	51.047501	0	0	0	0	0	0	0	1.2249	0	2.3903	-2.1861	2.4856	0.2993	0.6688	0	-1.2977	0	8.3963	0	0	4.0319	0	9.8082	0	5.2511	4.955	0	0	0	14.4389	6.9153	0	0	0	17.0158	0	0	0	0	0	0	146	534	173	459	48	19.186106	1.816216	1.984205	0.2283	2,096	5.544973	26.516922	20	2.879706	0.232624	1,081.6155	108.38387	139.67809	65	8,821	18,083	24.428572	10	8,892	36,946	149.71428	108	1,168	130	60.85741	6.390315	4.379079	650	310	11.071428	1.647959	14.325047	8.093264	5.966122	4.219706	2.790594	1.461369	0.511609	0.269775	0.138747	0.07403	0.038758	0.019485	1,693	101.45547	4.469563	216	0.809326	7.5	4.222222	2.5	2.146667	1.1875	0.648163	0.494792	0.320484	0.174375	0.177329	0.25	0.098191	0.052083	0.046667	0.027616	0.019064	0.017062	0.01187	0.006707	0.008866	0.529259	8,780	64.571487	108.38387	86.082436	0	0	17.5	72	63	0	107	0	0	9	0	39	0	0	0	0	0	12	0	0	1,640.994	1,644.1514	1,638.4569	2,171.0137	2,332.1318	2.057598	2.054077	2.059989	1.584215	1.483785	14	7	1	1.617519	20.31119	13.35221	12.254283	10.238966	8.230063	5.579299	20.31119	13.35221	12.254283	10.238966	8.230063	5.579299	0.7254	0.445074	0.284983	0.179631	0.114306	0.074391	3.770523	243.02065	22.507435	9.753987	7.237882	7.840616	0.588776	0.355748	0.186535	0.103135	84.75	0	0	0	3	0	0	0	0	0	28	30	18	18	3	3	1	1	33	-15	0.642857	-1.666667	0.166667	406.00595	0	406.00595	30.660986	41.946434	93.388649	20.673861	32.102867	10.364537	40.736389	0	17.775217	118.35703	9.751966	30.791382	79.482048	18.28244	0	0	42.899986	44.61676	94.79245	68.891983	-5.536391	9.75903	12.274301	0	80	N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-trifluoromethylphenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of (trifluoromethyl)benzenes." }
O=C1N(CC[C@]12[N@H+](CCC2)CCC)[C@H](C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1)C	BACE_81	1	null	7.259637	550.77509	1.4544	3	3	13	40	5	5	4	90.690002	84.084	157.13361	70.596001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	1	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	4	10	0	9	4	0	2	3	0	1	0	0	1	0	1	0	0	1	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	20.1215	32.103901	0	37.901501	6.8675	0	4.1008	9.6128	0	1.5921	0	0	5.403	0	6.6772	0	0	4	0	0	4.4885	0	18.514601	39.490101	0	0	0	0	0	0	0	0	0	0	0	5.0304	3.2104	0	4.2113	1.7169	0	2.0504	3.2043	0	1.5921	0	0	5.403	0	6.6772	0	0	4	0	0	4.4885	0	18.514601	19.7451	0	0	0	0	0	0	0	0	0	0	0	206	420	243	426	64	28.027121	1.867704	2.015119	0.188891	5,927	7.598718	36.085239	26	3.264107	0.220705	8,186.4751	174.15746	226.83917	85	25,111	34,739	50.785	13	26,045	49,365	296.35001	201	3,814	216	40.8885	6.684117	2.065202	1,236	583	14.575	2.175	24.864895	15.339361	12.214124	9.103803	6.093037	4.369368	0.621622	0.356729	0.203569	0.113798	0.066229	0.040457	5,303.4668	333.14749	6.401555	900	1.070188	8.5	5.555556	3.229167	2.353333	1.573333	1.034331	0.669324	0.607214	0.430949	0.332219	0.197674	0.092593	0.050456	0.038579	0.026667	0.018146	0.011952	0.01104	0.007561	0.005932	0.454668	32,599	94.638985	174.15746	119.20668	0	0	21	33	57	0	0	0	0	18	0	0	0	0	0	0	0	0	0	0	5,239.0713	5,245.4614	5,240.0615	6,740.1602	7,147.9722	1.497825	1.495946	1.497535	1.16007	1.093353	19	10	0.9	1.328727	28.700096	19.246056	17.119032	14.588229	10.884543	7.983864	28.700096	19.246056	17.119032	14.588229	10.884543	7.401659	0.717502	0.447583	0.285317	0.182353	0.11831	0.075527	4.851534	388.41028	32.904274	15.643333	13.043945	12.868313	0.578899	0.348294	0.183312	0.100645	84.083336	0	0	2	2	0	0	0	0	0	40	43	21	22	4	3	0.75	1.333333	41	-19	0.525	-1.809524	0.142857	795.83075	-1.718616	797.54932	101.18568	88.322083	107.05688	0	7.938765	0	0	0	0	491.3273	14.919882	42.655674	0.704958	0	0	99.557152	31.09988	307.95419	219.67654	23.654478	-5.536391	16.168497	7.98017	36.995682	81	[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(5S)-6-oxo-1-propyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl]propanoyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium	{ "generated_text": "The molecule is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion." }
S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_82	1	null	7.259637	505.6402	2.7596	2	3	8	35	3	4	4	95.150002	87.500999	132.3071	60.943001	1	1	0	1	1	0	0	1	1	1	0	0	1	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	5	0	8	4	0	0	4	2	1	0	0	1	0	0	1	0	0	0	0	0	0	1	2	0	0	0	0	2	0	0	0	1	0	0	15.1166	10.418	0	31.7967	2.8118	0	0	10.9012	4.1845	1.8069	0	0	5.0655	0	0	5.0687	0	0	0	0	0	0	17.6961	35.5303	0	0	0	0	33.541901	0	0	0	-2.3259	0	0	5.0389	2.0836	0	3.9746	0.7029	0	0	2.7253	2.0922	1.8069	0	0	5.0655	0	0	5.0687	0	0	0	0	0	0	17.6961	17.7652	0	0	0	0	16.771	0	0	0	-2.3259	0	0	190	463.02368	221	363.46155	55	24.15592	1.810345	1.994053	0.203464	4,089	6.872269	32.285847	28	3.109191	0.231002	16,388.393	146.5386	190.18742	75.666664	17,407	27,677	39.742043	14	18,009	44,806.152	233.65715	166	2,368	157	56.0047	5.842173	5.072426	983	462	13.2	2.262857	20.767834	12.760638	11.663165	7.658683	5.660182	3.74133	0.593367	0.335806	0.204617	0.110995	0.06506	0.03668	3,339.5632	238.54869	5.705182	1,044	1.007419	11	4.444445	3.166667	2.523889	1.434444	0.943628	0.717014	0.729899	0.503133	0.243038	0.289474	0.077973	0.057576	0.048536	0.028126	0.020077	0.014633	0.01553	0.010938	0.006569	0.562862	20,936	83.066124	146.5386	111.211	0	0	19.277779	9	37	11	32	0	0	12	6	64	0	0	0	20	0	2	0	0	3,393.2769	3,478.9639	3,391.127	4,003.426	4,097.3501	1.589042	1.545075	1.589704	1.358586	1.33403	17	9	0.888889	1.321928	25.630104	17.263189	18.216593	12.965411	10.83458	8.557444	25.380104	16.409636	16.930363	12.150637	9.804551	7.329151	0.725146	0.431833	0.297024	0.176096	0.112696	0.075558	4.408819	331.64401	28.391916	11.636243	11.754647	9.439293	0.60483	0.324066	0.16903	0.102012	87.055557	0	0	1	3	0	0	0	0	0	35	38	21	22	4	3	0.75	1.333333	41	-19	0.6	-1.809524	0.142857	609.54449	1.780932	607.76355	53.350971	71.820168	93.218689	10.921895	12.541348	0	40.335167	0	0	327.35626	24.192556	0	69.832375	0	0	65.23716	30.294682	197.89909	152.91364	21.704178	10.035862	12.771164	0	24.663788	82	(3-tert-butylphenyl)methyl-[(3R,4S,5S)-5-[[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C	BACE_83	1	null	7.242604	1,024.231	4.1898	10	5	24	73	7	8	5	249.31	184.252	274.61349	121.917	1	1	0	1	1	0	1	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	8	7	0	18	8	0	7	6	0	0	0	0	0	0	4	0	0	0	0	0	3	0	1	9	1	0	0	0	0	0	0	0	1	0	0	34.477699	16.6751	0	67.462402	8.3746	0	8.7956	12.8751	0	0	0	0	0	0	24.1285	0	0	0	0	0	10.9238	0	18.838301	170.5016	8.0323	0	0	0	0	0	0	0	-2.9962	0	0	4.3097	2.3822	0	3.7479	1.0468	0	1.2565	2.1458	0	0	0	0	0	0	6.0321	0	0	0	0	0	3.6413	0	18.838301	18.944599	8.0323	0	0	0	0	0	0	0	-2.9962	0	0	370	1,002.0237	427	870.76923	117	48.547405	1.769697	1.944555	0.143522	30,233	11.504186	57.562382	42	3.814042	0.182761	75,500,000,000	406.76129	489.2515	159.16667	125,879	204,413.31	130.95215	26	130,060	342,205.16	828.30139	590	17,396	580	135.29427	7.227083	5.612166	3,451	1,649	22.589041	3.249765	43.039299	25.01306	19.730528	13.334883	8.521654	5.321342	0.589579	0.324845	0.18269	0.099514	0.053595	0.029895	28,543.467	1,322.5824	11.033244	6,480	0.974535	17.5	9.333333	5.430555	5.076666	3.691111	2.741995	1.95316	1.564657	1.315617	1.057851	0.227273	0.08642	0.046415	0.040941	0.026942	0.019042	0.013108	0.010866	0.0092	0.007502	0.480207	245,800	186.65068	406.76129	226.47597	0	0	41.527779	204	774	75	0	0	0	676	131	0	0	0	0	0	0	0	0	0	26,274.654	26,509.02	26,279.729	34,537.398	36,502.176	1.435347	1.424182	1.435072	1.097246	1.037887	29	15	0.933333	1.255418	53.819611	35.462055	33.61274	26.222847	19.427437	13.717551	53.569611	34.567715	32.202057	25.421982	19.005842	13.039948	0.73383	0.448931	0.298167	0.189716	0.119534	0.075375	6.793001	889.57483	64.32206	31.484051	26.1	27.741358	0.586888	0.336713	0.169936	0.094204	183.80556	0	0	1	4	0	0	0	0	0	73	77	29	29	5	5	1	1	53	-24	0.39726	-1.655173	0.172414	1,308.9003	41.122921	1,267.7773	135.8221	159.12662	247.97723	50.874886	12.653861	4.684363	0	0	0	697.76117	26.390463	125.56835	28.525923	33.175568	0	149.31142	86.87767	451.38684	303.11746	40.693581	0	55.491936	8.360995	0	83	methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate	{ "generated_text": "The molecule is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(-n2nccc2)ccc1	BACE_84	1	null	7.229148	483.5733	2.6335	3	3	9	35	2	2	4	83.760002	84.917999	130.173	60.02	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	10	2	0	1	5	0	1	0	0	1	0	1	0	0	0	0	1	0	1	1	1	0	0	0	0	2	0	0	0	0	0	0	3.7737	21.913401	0	34.881802	2.3039	0	1.3029	8.4682	0	1.7907	0	0	5.521	0	5.7105	0	0	0	0	6.2322	0	3.3549	17.752501	16.2959	0	0	0	0	34.460701	0	0	0	0	0	0	3.7737	3.1305	0	3.4882	1.1519	0	1.3029	1.6936	0	1.7907	0	0	5.521	0	5.7105	0	0	0	0	6.2322	0	3.3549	17.752501	16.2959	0	0	0	0	17.2304	0	0	0	0	0	0	182	483	211	453	53	25.136749	1.917808	2.050724	0.199455	3,873	6.509244	32.006508	24	2.905041	0.214794	1,506.793	147.39973	188.34482	77	16,610	27,907	35.808979	11	17,317	48,169	221.31429	156	2,286	137	46.958523	5.703402	2.346436	896	419	11.971429	1.689796	19.961119	12.196465	9.513772	6.916955	5.056711	3.083466	0.570318	0.32096	0.179505	0.103238	0.060924	0.033516	3,387.3333	241.96097	5.597481	1,080	0.962879	8.5	3.777778	2.340278	1.645556	1.506944	0.885624	0.641546	0.471175	0.316242	0.284971	0.223684	0.071279	0.044156	0.029919	0.02691	0.015537	0.011664	0.009239	0.007354	0.006951	0.439743	18,270	82.708282	147.39973	105.80866	0	0	19.5	35	54	0	82	0	0	5	0	30	0	0	0	0	0	4	0	0	3,286.3452	3,290.6711	3,284.4714	4,133.1318	4,383.2388	1.619343	1.61741	1.619919	1.304374	1.235324	15	8	0.875	1.386425	24.838287	16.842974	15.515944	12.085313	9.833055	7.009074	24.838287	16.842974	15.515944	12.085313	9.833055	6.517492	0.709665	0.443236	0.292754	0.180378	0.118471	0.074914	4.438797	330.92303	27.904806	13.100196	12.31552	10.444527	0.579376	0.326419	0.181718	0.100588	84.916664	0	0	1	3	0	0	0	0	0	35	38	23	23	4	4	1	1	42	-19	0.657143	-1.652174	0.173913	608.43146	1.780932	606.65051	53.039043	79.742088	103.01637	21.84379	5.29251	15.658573	0	0	35.550434	294.28864	18.41943	24.717337	36.70599	11.530024	0	21.609356	58.609291	227.91353	144.79211	23.302103	7.98017	8.188327	0	24.663788	84	[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-pyrazol-1-ylphenyl)cyclohexyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)[C@@H]1[NH2+]C(N(C)C1=O)(C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1)C	BACE_87	1	null	7.148742	654.77191	0.6436	5	4	11	46	4	5	4	161.11	120.002	170.3855	78.081001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	1	0	0	0	1	0	0	6	1	0	12	4	0	3	6	0	1	0	0	1	0	2	0	0	0	0	0	2	0	1	5	0	0	0	0	1	0	0	0	1	0	0	25.2812	2.3166	0	41.029099	3.654	0	3.2494	10.1779	0	1.2004	0	0	4.7891	0	11.2579	0	0	0	0	0	6.8688	0	18.0933	87.720001	0	0	0	0	16.6998	0	0	0	-2.9705	0	0	4.2135	2.3166	0	3.4191	0.9135	0	1.0831	1.6963	0	1.2004	0	0	4.7891	0	5.629	0	0	0	0	0	3.4344	0	18.0933	17.544001	0	0	0	0	16.6998	0	0	0	-2.9705	0	0	244	659.02368	286	561.76923	77	30.342129	1.735849	1.934041	0.181542	7,900	7.63285	39.667553	33	3.225241	0.189741	10,758,076	219.93341	267.69073	100.66666	32,960	54,989.77	57	19	33,726	93,444.156	343.47827	234	5,036	286	84.195404	6.858884	5.509566	1,362	650	14.130435	2.266541	26.990015	15.472116	12.986477	8.924922	5.393058	3.299604	0.586739	0.315757	0.177897	0.098076	0.050878	0.027046	6,935.6001	380.60144	5.690648	1,080	0.947272	13.5	7.333334	4.361111	3.036667	2.541945	1.640091	1.269168	1.136842	0.863449	0.754011	0.27551	0.100457	0.056638	0.04277	0.032589	0.019525	0.014758	0.013219	0.010158	0.009544	0.565624	42,516	114.36945	219.93341	144.3541	0	0	26.277779	67	196	34	62	0	0	116	34	78	0	0	0	12	0	0	0	0	6,484.9063	6,616.061	6,484.3228	8,374.4385	8,730.8506	1.81382	1.780764	1.813841	1.416854	1.359029	18	9	1	1.496557	34.223961	22.367428	22.839224	17.82155	12.598082	8.927611	33.973961	21.473089	21.428541	17.020687	12.176486	8.436107	0.738564	0.438226	0.293542	0.187041	0.114873	0.072103	4.992056	489.72858	39.230583	16.639544	14.306348	14.190847	0.607272	0.34681	0.16285	0.093181	119.55556	0	0	1	3	0	0	0	0	0	46	49	23	23	4	4	1	1	42	-19	0.5	-1.652174	0.173913	796.96619	1.780932	795.18524	86.207703	119.82863	163.89737	-3.239345	10.007607	10.364537	0	0	17.775217	392.12448	18.41943	53.815006	31.33322	33.880527	0	60.059982	62.662544	285.07263	160.50662	37.920414	-2.919374	23.571255	7.98017	24.663788	87	1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-3-ium-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide	{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the carboxy group of 4-(1,3-thiazol-2-yl)piperidine-2-carboxylic acid with the amino group of (2S,3S)-2-amino-3-carboxy-2-methylpropanenitrile in which the amide nitrogen is replaced by a (1R,3S)-3-carboxy-3-(trimethylsulfonyl)propyl group. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a sulfonamide, a member of 1,3-thiazoles, an organic sulfide, a tertiary alcohol, a secondary alcohol and a tertiary carboxamide." }
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1C=C(N2CCCC2=O)C(=O)N(C=1)C1CCCC1)Cc1ccccc1	BACE_90	1	null	7.119186	611.67438	3.3829	4	3	12	44	2	2	5	108.25	115.085	158.1582	71.650002	0	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	1	1	1	1	0	0	0	0	1	0	0	0	0	0	0	0	10	0	11	3	0	3	5	0	1	0	0	1	0	1	0	0	0	0	0	1	1	1	3	0	0	0	0	3	0	0	0	0	0	0	0	25.648899	0	37.978901	3.8099	0	3.4684	8.800201	0	-3.8624	0	0	4.6827	0	5.9811	0	0	0	0	0	3.3073	3.6773	17.7586	52.815899	0	0	0	0	47.751701	0	0	0	0	0	0	0	2.5649	0	3.4526	1.27	0	1.1561	1.76	0	-3.8624	0	0	4.6827	0	5.9811	0	0	0	0	0	3.3073	3.6773	17.7586	17.605301	0	0	0	0	15.9172	0	0	0	0	0	0	232	665	271	598	68	31.61064	1.906137	2.051197	0.177862	7,363	7.783298	38.646107	31	3.076592	0.203799	11,444.999	202.97385	254.9288	98.5	31,669	54,764	55.68182	15	33,420	98,804	334.68182	228	4,694	236	79.714279	6.745752	5.691747	1,313	609	13.840909	2.135331	24.431601	15.171199	11.677316	8.490408	5.230188	3.950195	0.555264	0.316067	0.171725	0.097591	0.051276	0.031602	6,457.7334	488.05688	6.324078	5,400	0.9482	9.5	5.333334	2.840278	2.595556	1.999722	1.13034	0.706703	0.692358	0.585	0.370681	0.197917	0.078431	0.041769	0.037617	0.026663	0.015484	0.009954	0.01049	0.008478	0.005295	0.426803	40,851	107.59215	202.97385	133.12082	0	0	25.25	33	84	0	135	0	0	42	0	162	0	0	0	0	0	6	0	0	6,173.3867	6,182.5581	6,169.981	7,978.6021	8,497.5225	1.447076	1.445085	1.447532	1.128451	1.062596	17	9	0.888889	1.217576	31.269009	21.096375	19.751461	15.90785	11.72603	9.284228	31.269009	21.096375	19.751461	15.90785	11.72603	8.406564	0.710659	0.439508	0.290463	0.182849	0.114961	0.073101	5.123604	457.36642	35.138969	16.284073	15.523553	13.004671	0.587933	0.337922	0.175647	0.100231	115.08334	0	0	2	3	0	0	0	0	0	44	48	28	28	5	5	1	1	51	-23	0.636364	-1.642857	0.178571	734.08813	1.780932	732.30725	60.872654	109.34258	123.13677	10.921895	64.050812	4.684363	0	0	0	361.07907	18.118513	53.815006	7.226261	54.055416	0	77.538704	37.318661	211.68037	193.81654	23.654478	0	23.859961	6.904104	26.100143	90	[(2R,3S)-3-[[1-cyclopentyl-6-oxo-5-(2-oxopyrrolidin-1-yl)pyridine-3-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium	{ "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." }
FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1	BACE_92	1	null	7.11	461.4321	2.4538	3	0	6	33	1	1	4	74.050003	89.334999	104.0813	49.860001	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	0	1	0	0	0	1	0	0	0	0	0	0	1	3	0	8	1	2	2	4	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	0	2	0	0	0	4	0	0	0	0	0	0	3.5648	3.2411	0	26.4013	-2.2602	8.8686	3.6548	7.2428	0	-1.6819	0	9.8863	0	0	0	0	0	0	6.2647	0	2.981	0	0	0	13.5831	0	0	0	65.4599	0	0	0	0	0	0	3.5648	1.0804	0	3.3002	-2.2602	4.4343	1.8274	1.8107	0	-0.841	0	9.8863	0	0	0	0	0	0	6.2647	0	2.981	0	0	0	6.7915	0	0	0	16.365	0	0	0	0	0	0	178	597	213	518	57	23.34499	1.867925	2.028758	0.206968	3,045	5.767046	29.993847	26	2.849777	0.201822	1,913.2985	141.71976	171.22314	76	12,819	25,335	37.294765	12	12,971	50,128	184.54546	116	2,262	180	57.37764	6.121068	4.304452	778	369	11.181818	1.625344	17.617605	9.996496	7.560647	5.304351	3.852183	2.477263	0.533867	0.27768	0.142654	0.074709	0.039308	0.019818	2,345.7012	177.28134	3.100718	1,044	0.833041	9	4.444445	3.486111	2.521667	1.528611	1.208209	0.826424	0.543478	0.459074	0.243038	0.25	0.083857	0.06116	0.041339	0.024264	0.022374	0.016866	0.012352	0.011771	0.008101	0.523983	12,878	80.975334	141.71976	101.40472	0	0	20	15	64	0	104	0	0	12	0	76	0	0	0	0	0	52	0	0	2,384.0952	2,388.1853	2,380.0671	3,218.6887	3,451.5398	1.97694	1.974181	1.979262	1.530341	1.442518	15	8	0.875	1.556835	23.639618	15.747986	15.043676	11.70439	10.094809	7.88532	23.639618	15.747986	15.043676	11.70439	10.094809	7.685336	0.716352	0.437444	0.283843	0.164851	0.103008	0.064044	4.107141	325.36429	25.8456	10.798497	8.733559	8.457383	0.585554	0.328241	0.186539	0.115848	91.833336	0	0	1	3	0	0	0	0	0	33	36	21	23	4	2	0.5	2	44	-21	0.636364	-2	0.095238	504.59668	33.620392	470.97629	49.834618	62.533512	60.705395	8.47844	52.503624	5.065188	36.036945	28.375778	0	201.06319	10.004236	19.458784	54.134605	36.484203	14.337763	25.739992	44.36734	17.986147	215.95212	37.490536	7.340097	0	-7.379991	28.680849	92	None	{ "generated_text": "The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by cyclopropyl, methyl, and 4-methoxyphenyl 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 antileishmanial agent and an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor. It is a member of triazoles, a member of cyclopropanes, an ether, an organofluorine compound, a tertiary alcohol, a member of cyclopropanes and a tertiary amino compound." }
[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC	BACE_94	1	null	7.102373	329.41821	2.4388	2	0	3	25	1	1	4	65.239998	47.084999	87.850197	44.511002	1	1	0	1	1	1	1	1	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	7	1	2	2	4	0	1	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	8.0626	3.3788	0	25.776501	2.5942	8.7197	5.3069	9.676601	0	1.552	0	10.0398	0	0	0	0	0	0	7.5202	5.9465	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.0313	3.3788	0	3.6824	2.5942	4.3599	2.6534	2.4192	0	1.552	0	10.0398	0	0	0	0	0	0	7.5202	5.9465	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	138	301	168	344	42	18.780642	1.986755	2.119596	0.230752	1,471	4.903333	23.814072	22	2.694694	0.228534	69.282036	93.765297	118.70451	52	6,492	9,836	19.4272	9	6,764	15,260	117.68	84	842	98	15.766025	2.108671	1.668215	516	236	9.44	1.4624	14.504793	8.583526	6.69464	5.012753	3.521032	2.282928	0.580192	0.306555	0.163284	0.087943	0.048903	0.025942	1,150	113.20145	3.59287	540	0.919663	6	3.277778	1.986111	1.442222	1.014445	0.448163	0.375071	0.214427	0.165008	0.097749	0.214286	0.086257	0.047288	0.036056	0.026696	0.014939	0.014426	0.009747	0.009706	0.008886	0.4594	5,436	57.862583	93.765297	74.271431	0	0	12	30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,145.6666	1,146.1873	1,145.7441	1,262.4523	1,294.7333	1.840503	1.839696	1.840383	1.678746	1.639834	12	6	1	1.433838	17.440947	12.120159	11.075248	9.62252	7.711181	5.771526	17.440947	12.120159	11.075248	9.047606	7.711181	5.474116	0.697638	0.432863	0.270128	0.167548	0.1071	0.066758	3.655938	218.517	18.367348	8.792244	6.585034	6.459608	0.584857	0.357605	0.202169	0.118222	51.083332	1	0	1	2	0	0	0	0	0	25	28	20	20	4	4	1	1	36	-16	0.8	-1.6	0.2	401.85712	38.069756	363.78735	40.302475	47.913269	70.421089	22.76877	17.733082	0	0	28.375778	0	174.34264	0	9.441768	27.804478	0	14.038015	17.159994	55.7575	148.44559	88.265862	25.085007	0	0	3.527008	12.331894	94	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+)." }
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N	BACE_95	1	null	7.09691	361.40051	0.6334	5	0	4	27	1	1	4	102.29	61.751999	102.5757	46.596001	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	1	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	2	1	0	9	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	3	1	1	0	1	0	0	0	0	0	0	0	0	0	0	0	7.9591	2.3055	0	28.5509	0	0	2.0741	7.5583	0	-0.3928	0	9.2601	0	0	0	0	0	0	6.3373	16.9286	2.7898	3.2814	0	16.221001	0	0	0	0	0	0	0	0	0	0	0	3.9795	2.3055	0	3.1723	0	0	1.037	1.8896	0	-0.3928	0	9.2601	0	0	0	0	0	0	6.3373	5.6429	2.7898	3.2814	0	16.221001	0	0	0	0	0	0	0	0	0	0	0	148	394	182	426	48	19.879253	1.94012	2.088129	0.224285	1,685	4.80057	25.09445	23	2.596344	0.203908	216.7164	108.01995	129.74266	58.5	7,364	12,416	21.336077	10	7,624	21,251	124.81481	82	1,156	99	26.661777	6.253584	2.502083	534	247	9.148149	1.21262	15.07214	8.583036	6.337244	4.789317	3.046091	2.010397	0.558227	0.286101	0.144028	0.074833	0.038558	0.01971	1,307.6	119.66499	3.061338	900	0.858304	6	4.222222	2.923611	1.701111	1.254167	0.922721	0.493977	0.248457	0.145324	0.049485	0.2	0.09596	0.060909	0.03544	0.026128	0.02197	0.014114	0.009202	0.008548	0.006186	0.47227	5,965	65.248177	108.01995	82.281723	0	0	14.25	123	35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,312.7024	1,313.7078	1,312.8585	1,551.0787	1,616.342	1.996478	1.995093	1.996264	1.720593	1.659093	12	6	1	1.566112	19.018297	13.057715	11.747521	10.879533	8.261737	6.407233	19.018297	13.057715	11.747521	10.879533	8.261737	5.821167	0.704381	0.435257	0.266989	0.169993	0.104579	0.063274	3.672042	250.68675	20.280001	8.393595	6.5	6.304523	0.587899	0.371216	0.205686	0.118935	61.75	0	0	2	2	0	0	0	0	0	27	30	22	22	4	4	1	1	40	-18	0.814815	-1.636364	0.181818	418.55029	0	418.55029	42.385132	28.213524	132.00191	43.68758	18.911983	13.263793	0	0	0	140.08636	0	32.578724	28.590353	11.977283	0	25.739992	23.488304	121.89202	118.93403	44.097675	3.271739	7.98017	0	0	95	(5S)-2-amino-5-(1-ethylpyrazol-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." }
O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C	BACE_97	1	null	7.026872	360.40909	2.6265	4	0	2	27	1	1	4	91.709999	63.668999	101.6118	45.965	1	1	0	1	0	1	1	1	0	1	0	1	0	0	0	0	1	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	1	0	7	0	1	2	5	0	2	0	1	0	0	0	0	1	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.6279	2.1347	0	23.269199	0	3.0175	2.4252	9.2964	0	0.8478	0	9.3966	0	0	0	0	10.6876	0	6.6206	0	2.9319	0	0	16.5173	8.837	0	0	0	0	0	0	0	0	0	0	4.2093	2.1347	0	3.3242	0	3.0175	1.2126	1.8593	0	0.4239	0	9.3966	0	0	0	0	10.6876	0	6.6206	0	2.9319	0	0	16.5173	8.837	0	0	0	0	0	0	0	0	0	0	154	386	189	416	51	19.186106	1.840909	2.035205	0.2283	1,678	4.780627	25.004404	26	2.509362	0.204534	1,126.1749	109.35252	129.66862	58	7,294	12,219	20.773663	12	7,483	20,681	124.2963	86	1,034	103	30.978874	6.124036	2.334558	519	241	8.925926	1.278464	15.484046	8.732803	7.636524	5.125442	3.825558	2.453069	0.573483	0.291093	0.162479	0.078853	0.042984	0.022301	1,187.6952	108.69191	2.86619	1,050	0.87328	8.5	4.444445	3.548611	2.485	1.608333	0.718458	0.583369	0.33738	0.279383	0.147844	0.283333	0.094563	0.069581	0.050714	0.03422	0.019418	0.020835	0.012976	0.013969	0.01232	0.599608	5,993	66.407356	109.35252	79.513008	0	0	14	36	43	0	0	0	0	5	0	0	0	0	0	0	0	0	0	0	1,326.131	1,326.8147	1,326.2853	1,570.4066	1,628.3573	1.991116	1.990137	1.990883	1.688707	1.632413	11	6	0.833333	1.572064	19.396976	12.754786	12.748141	10.75736	9.01557	6.837056	19.396976	12.754786	12.748141	10.75736	9.01557	6.637072	0.718407	0.42516	0.271237	0.165498	0.101299	0.06321	3.585115	255.61693	20.280001	7.35627	5.757785	5.525376	0.608245	0.36513	0.201037	0.120441	63.666668	0	0	1	3	0	0	0	0	0	27	30	20	22	4	2	0.5	2	42	-20	0.740741	-2	0.1	419.55734	0	419.55734	50.678848	49.363106	63.437569	9.751966	36.015522	5.065188	0	0	0	205.24516	9.751966	30.791382	9.706819	18.7297	0	25.739992	58.844093	139.94521	94.439529	20.071724	3.556777	7.98017	0	0	97	3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile	{ "generated_text": "The molecule is a cyclic ketone that is cyclohexanone in which the hydrogens at position 5 are replaced by amino groups, whilst those at position 6 are replaced by cyano groups. It is a cyclic ketone, a nitrile and a primary amino compound. It derives from a cyclohexanone." }
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1	BACE_98	1	null	7.026872	599.78278	5.8397	4	3	16	44	2	2	4	100.41	95.501999	171.7834	80.000999	1	1	0	1	1	0	1	1	1	0	0	0	1	0	1	0	0	0	0	0	1	1	1	1	1	0	0	0	0	0	0	0	0	0	0	3	9	0	14	2	0	2	4	2	0	0	0	1	0	1	0	0	0	0	0	1	1	1	2	1	0	0	0	0	0	0	0	0	0	0	13.8541	27.1092	0	54.0303	2.6087	0	2.8878	10.0287	4.442	0	0	0	5.1218	0	6.1962	0	0	0	0	0	4.5103	3.5571	18.082899	37.7159	8.149	0	0	0	0	0	0	0	0	0	0	4.618	3.0121	0	3.8593	1.3043	0	1.4439	2.5072	2.221	0	0	0	5.1218	0	6.1962	0	0	0	0	0	4.5103	3.5571	18.082899	18.858	8.149	0	0	0	0	0	0	0	0	0	0	218	519	252	522	67	31.205173	1.913044	2.032382	0.179014	7,516	7.945032	38.79055	24	3.345938	0.20861	4,059.1841	198.96344	255.67815	94	31,409	47,096	61.73967	12	32,220	71,706	341.63635	235	4,692	270	43.517056	6.894854	2.14044	1,414	675	15.340909	2.235537	26.245302	15.814692	11.32371	7.998096	5.325038	3.407623	0.596484	0.336483	0.18264	0.098742	0.05325	0.029376	6,721.7124	385.08936	6.272086	1,044	1.009448	7	4.222222	3.201389	2.410556	1.580278	1.178957	0.809984	0.735993	0.477824	0.333337	0.148936	0.0681	0.047782	0.035449	0.021948	0.015719	0.010946	0.010082	0.006826	0.005128	0.365789	42,703	104.40316	198.96344	133.52856	0	0	23.5	34	102	0	0	0	0	54	0	0	0	0	0	0	0	0	0	0	6,301.9883	6,309.7798	6,303.2544	8,234.375	8,749.0977	1.660711	1.65864	1.66038	1.276471	1.202285	20	10	1	1.391598	31.312979	21.443422	18.007128	15.106531	11.875837	8.665967	31.312979	21.443422	18.007128	15.106531	11.875837	8.428968	0.711659	0.456243	0.290438	0.1865	0.118758	0.075937	5.148515	440.46301	36.829334	19.732571	16.111383	16.51676	0.5579	0.328475	0.180422	0.10595	95.5	0	0	1	3	0	0	0	0	0	44	47	21	23	4	2	0.5	2	44	-21	0.477273	-2	0.095238	823.85199	1.780932	822.07111	90.97316	128.17847	97.218269	21.378819	9.047772	5.065188	4.298225	0	0	467.69214	28.171394	35.318058	7.48396	0	0	115.31015	41.449295	271.85214	250.05069	23.654478	0	15.87979	0	34.682064	98	[(2R,3S)-3-[[1-(dibutylcarbamoyl)indole-3-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation that is the conjugate acid of equimolar amounts of cyclohexyl-N-(1,2,3-trimethylpiperazin-1-yl)-N-methylpiperazine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cyclohexyl-N-(1,2,3-trimethylpiperazin-1-yl)-N-methylpiperazine." }
Clc1ccc(nc1)C(=O)Nc1cc([C@]2([NH+]=C(N)[C@@H]3[C@H](C2)C3)C)c(F)cc1	BACE_99	1	null	7.017729	373.83179	1.0624	2	1	3	26	3	3	4	81.980003	61.195999	94.5252	44.549	1	1	0	1	1	0	1	1	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	1	2	0	6	2	0	2	5	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	0	0	1	0	4.7243	5.8494	0	17.524099	4.2775	0	3.4412	7.2202	0	1.4322	0	10.2155	0	0	4.6025	0	0	0	0	5.2628	0	0	0	14.8931	0	0	0	0	18.2791	0	0	0	0	6.9221	0	4.7243	2.9247	0	2.9207	2.1387	0	1.7206	1.444	0	1.4322	0	10.2155	0	0	4.6025	0	0	0	0	5.2628	0	0	0	14.8931	0	0	0	0	18.2791	0	0	0	0	6.9221	0	146	360.60495	176	367.11111	43	18.898424	1.890909	2.06858	0.230031	1,716	5.28	24.952364	24	2.738149	0.238794	302.40372	97.981598	126.46438	56.833332	7,631	12,094.667	21.307692	11	8,072	19,899.111	132	96	936	104	35.332767	6.542126	2.046931	591	268	10.307693	1.538462	14.221757	8.490269	7.229255	5.110049	3.809914	2.418679	0.546991	0.292768	0.164301	0.08965	0.050799	0.028794	1,349.7451	128.02238	4.288155	612	0.878304	7.5	4.333334	2.597222	1.831667	1.024445	0.658866	0.469636	0.287226	0.190316	0.192535	0.258621	0.105691	0.060401	0.048202	0.030131	0.02059	0.017394	0.012488	0.008651	0.012033	0.562167	6,881	60.08567	97.981598	80.274704	0	0	13.666667	35	21	0	23	33	0	0	0	7	6	0	0	0	0	0	11	0	1,337.3414	1,350.1957	1,336.345	1,727.8599	1,832.2095	1.729051	1.717229	1.729967	1.356204	1.282357	13	7	0.857143	1.354265	18.974327	12.642668	12.60324	10.18398	8.364314	5.902419	18.474327	12.353992	12.194992	9.456472	8.197647	5.57494	0.710551	0.426	0.277159	0.17512	0.109302	0.067987	3.757431	226.77008	19.702196	8.821032	7.394616	6.684373	0.606914	0.355796	0.187216	0.106632	63.694443	1	0	0	3	0	0	0	0	0	26	29	19	21	4	2	0.5	2	40	-19	0.730769	-2	0.105263	401.36041	5.244615	396.11581	40.724373	37.363598	95.613304	10.921895	2.646255	12.281507	4.699446	0	17.775217	179.33484	0	30.791382	38.982903	0	0	26.907076	45.942348	128.97832	67.444122	40.487206	-5.536391	7.340097	7.691464	12.331894	99	None	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)c1ccccc1)C	BACE_100	1	null	7.008774	536.66241	2.8558	4	3	12	38	2	3	4	128.77	91.584999	142.38519	68.043999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	1	0	0	2	3	0	13	3	0	2	5	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	4	0	0	0	0	0	0	0	0	1	0	0	7.0287	8.7175	0	45.4245	5.1588	0	1.8315	9.2437	0	0	0	0	5.2173	0	5.8697	0	0	0	0	0	2.8966	0	17.3986	66.949303	0	0	0	0	0	0	0	0	-2.877	0	0	3.5143	2.9058	0	3.4942	1.7196	0	0.9158	1.8487	0	0	0	0	5.2173	0	5.8697	0	0	0	0	0	2.8966	0	17.3986	16.737301	0	0	0	0	0	0	0	0	-2.877	0	0	198	493.02368	229	418.76923	58	26.640825	1.861225	2.015917	0.193743	4,726	6.722617	34.113949	26	2.889358	0.201696	9,578.3135	165.54378	208.85706	81.166664	20,139	31,454.076	42.263157	13	20,936	50,725.539	248.73685	169	3,030	165	58.198471	6.533437	5.35907	967	455	11.973684	1.612188	21.877909	13.341507	10.577147	7.312425	4.674855	2.797501	0.575734	0.325403	0.182365	0.102992	0.054998	0.030081	4,169.1665	275.16718	4.843525	648	0.976208	9	4.722222	2.534722	1.990556	1.826389	1.310295	0.789895	0.729167	0.542515	0.373731	0.219512	0.085859	0.043702	0.034922	0.028098	0.019269	0.011789	0.011393	0.009042	0.007187	0.463587	22,468	90.223511	165.54378	121.81675	0	0	20.527779	18	88	17	0	0	0	70	23	0	0	0	0	0	0	0	0	0	3,809.7813	3,913.6868	3,810.2424	4,790.2627	4,919.3882	1.780237	1.73743	1.780021	1.427503	1.387436	15	8	0.875	1.44268	27.535881	19.007549	18.52075	14.281596	10.389349	7.169304	27.285881	18.113213	17.110067	12.905817	9.967754	6.79445	0.71805	0.441786	0.295001	0.189791	0.117268	0.073853	4.650334	369.63202	31.435986	16.219259	13.819818	13.417589	0.590445	0.333775	0.162445	0.092914	92.638885	1	0	0	3	0	0	0	0	0	38	41	21	21	4	4	1	1	38	-17	0.552632	-1.619048	0.190476	645.42664	44.714607	600.71204	42.20031	94.088631	125.61619	42.933678	9.718899	4.684363	0	0	0	326.18454	18.41943	35.876671	6.779002	33.175568	0	85.799973	32.550571	176.02522	193.18365	17.708305	5.364648	15.87979	0	24.663788	100	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)c(O)cc2)C)CN1C)c1cc(F)ccc1	BACE_101	1	null	7	478.59991	1.3719	3	1	5	33	3	4	4	82.900002	79.834999	124.0504	56.555	1	1	0	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	1	0	1	1	1	0	0	0	1	0	0	0	1	0	0	4	5	0	7	2	0	0	5	0	1	0	0	0	0	0	0	0	1	0	0	2	0	1	2	1	0	0	0	1	0	0	0	1	0	0	18.403	14.6129	0	24.197599	3.9529	0	0	9.051601	0	1.1685	0	0	0	0	0	0	0	4	0	0	7.0654	0	14.61	34.959499	8.9409	0	0	0	17.680099	0	0	0	-2.9224	0	0	4.6008	2.9226	0	3.4568	1.9764	0	0	1.8103	0	1.1685	0	0	0	0	0	0	0	4	0	0	3.5327	0	14.61	17.4797	8.9409	0	0	0	17.680099	0	0	0	-2.9224	0	0	182	449.02368	219	366.38461	59	22.769625	1.8	1.993693	0.209567	3,237	6.130682	30.322018	28	2.922697	0.218514	8,630.1064	140.15825	173.50848	71.666664	13,786	21,987	33.823692	14	14,163	35,872.152	196.18182	142	1,788	142	50.141163	6.310744	5.563839	833	391	11.848485	1.820018	19.883142	11.882572	10.33097	7.451124	5.72933	3.942403	0.60252	0.330071	0.187836	0.10207	0.058463	0.033986	2,440.8	184.46864	4.368642	1,080	0.990214	10.5	5.111111	4.423611	2.94	1.646111	1.241723	0.591164	0.506441	0.267508	0.267832	0.291667	0.092929	0.074976	0.05069	0.028381	0.024348	0.016421	0.015347	0.00836	0.009565	0.603118	14,930	80.723747	140.15825	105.90108	0	0	18.277779	11	71	7	18	0	0	51	23	39	0	0	0	5	0	0	0	0	2,607.4285	2,682.5266	2,606.8582	3,700.7153	3,883.7593	1.753575	1.703482	1.753759	1.254469	1.197765	15	8	0.875	1.427108	24.215891	16.303186	16.872881	13.677886	11.462852	8.772285	23.965891	15.514511	15.560295	12.320069	10.32527	7.465549	0.726239	0.430959	0.282914	0.168768	0.10536	0.067257	4.11317	321.19873	26.502689	10.433482	8.508337	8.379253	0.605468	0.348534	0.190014	0.113543	79.388885	0	0	1	3	0	0	0	0	0	33	36	22	23	4	3	0.75	1.333333	43	-20	0.666667	-1.818182	0.136364	585.2027	-3.499548	588.70221	68.337051	57.181698	70.701874	9.751966	2.646255	20.494913	0	0	17.775217	338.31369	22.638645	0	17.775217	33.433266	-0.619862	17.159994	73.817162	232.2424	143.87569	21.986883	0	10.561397	0	12.331894	101	4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2lambda6-thia-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol	{ "generated_text": "The molecule is a sulfonium compound that is the S-adenosyl derivative of adenosine. It has a role as an anti-inflammatory agent, an antioxidant, a cardiovascular drug, a vitamin K antagonist and a bone density conservation agent. It is a member of adenosines, an organic sulfide, a sulfonium compound, an organic cation and a fluorophenol. It derives from an adenosine. It is a conjugate acid of a sulfonid(1-)." }
S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1	BACE_103	0	null	6.950782	668.8631	4.6362	6	4	21	47	3	4	3	156.02	111.751	180.7303	82.936996	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	1	0	0	3	9	0	14	4	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	0	0	1	4	2	0	0	0	0	0	0	0	1	0	0	13.7111	23.4212	0	53.204201	4.5031	0	1.9828	10.2614	0	0	0	0	5.1176	0	11.8819	0	0	0	0	0	0	0	18.433399	77.418198	16.6532	0	0	0	0	0	0	0	-2.5562	0	0	4.5704	2.6024	0	3.8003	1.1258	0	0.9914	2.5654	0	0	0	0	5.1176	0	5.9409	0	0	0	0	0	0	0	18.433399	19.354601	8.3266	0	0	0	0	0	0	0	-2.5562	0	0	226	579.02368	253	472.61539	67	31.780539	1.837134	1.966355	0.177386	8,932	8.26272	40.888519	22	3.300369	0.200234	49,664.574	214.79182	278.12762	101.16666	36,706	56,911.383	68.392029	12	37,143	88,722.766	380.08511	251	6,067	303	71.227638	6.876648	5.659081	1,489	724	15.404255	2.132186	27.937426	16.931923	12.590996	8.798775	6.215833	3.775686	0.594413	0.345549	0.196734	0.115773	0.069065	0.041491	8,462	306.29431	6.031961	216	1.036648	10	4.666667	2.875	2.764444	1.583333	1.22449	0.993056	0.82716	0.678125	0.471278	0.204082	0.072917	0.04291	0.040654	0.020833	0.016327	0.01257	0.009847	0.007795	0.005417	0.427934	51,318	109.48492	214.79182	150.14566	0	0	26.527779	14	117	15	0	0	0	160	36	0	0	0	0	0	0	0	0	0	7,379.9731	7,766.9185	7,381.2998	10,287.747	10,675.648	2.034797	1.931593	2.034435	1.463842	1.413392	20	10	1	1.690076	34.322491	23.464844	20.877691	16.141817	12.792553	9.006942	34.072491	22.643728	19.577215	15.050749	11.69401	7.988405	0.724947	0.462117	0.305894	0.198036	0.129933	0.087785	5.317862	462.66821	41.916897	23.139626	20.209959	20.637049	0.560512	0.318527	0.168119	0.095259	111.30556	0	0	0	3	0	0	0	0	0	47	49	18	18	3	3	1	1	33	-15	0.382979	-1.666667	0.166667	890.4939	1.780932	888.71301	85.035225	141.62471	130.57611	19.503931	7.938765	5.065188	0	0	0	500.75	28.171394	34.469303	58.512768	0	0	132.47014	35.515553	235.09373	281.01932	34.010311	0	16.168497	0	35.062889	103	[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the isobutyl group of tetrahydrofolic acid. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetrahydrofolic acid." }
S(=O)(=O)(N[C@@H]1C[C@H](C[C@@H](C1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)CC1CCCCC1)C(=O)N[C@H](C)C1CCCCC1)C	BACE_105	0	null	6.89279	1,034.3949	5.3263	10	6	24	72	10	11	5	258.10001	171.748	273.1586	109.33	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	7	25	0	0	14	0	7	0	0	0	0	0	0	0	5	0	0	0	0	0	2	0	1	9	1	0	0	0	0	0	0	0	1	0	0	33.430199	82.680397	0	0	25.663	0	13.0749	0	0	0	0	0	0	0	34.029099	0	0	0	0	0	8.8352	0	20.3447	182.57471	8.3744	0	0	0	0	0	0	0	-2.5891	0	0	4.7757	3.3072	0	0	1.8331	0	1.8678	0	0	0	0	0	0	0	6.8058	0	0	0	0	0	4.4176	0	20.3447	20.2861	8.3744	0	0	0	0	0	0	0	-2.5891	0	0	364	860.02368	417	710.61536	112	48.141941	1.781443	1.951578	0.144125	29,346	11.48122	57.038296	41	3.815314	0.185023	22,000,000,000	397.09848	481.38101	157.16667	122,323	178,249.84	129.95833	25	126,525	267,528.16	815.16669	581	16,860	578	137.66026	7.336823	5.374387	3,404	1,625	22.569445	3.275849	44.891804	28.334517	23.558498	16.812365	12.451345	7.475753	0.623497	0.372823	0.22225	0.130328	0.079308	0.042964	27,712.6	1,301.4445	11.01284	6,480	1.118468	17.5	8.222222	5.430555	5.036666	3.406389	2.741995	1.89066	1.465892	1.235617	0.975105	0.230263	0.077568	0.048487	0.041284	0.025421	0.019586	0.012862	0.010471	0.008954	0.00717	0.474895	238,324	182.88312	397.09848	223.95624	0	0	41.027779	204	774	75	0	0	0	676	131	0	0	0	0	0	0	0	0	0	26,909.754	27,140.121	26,914.66	34,908.906	36,805.363	1.350372	1.340414	1.350125	1.044253	0.989832	29	15	0.933333	1.242801	52.949368	35.056934	33.30048	24.761589	19.518093	13.649777	52.699368	34.130157	31.918087	24.311066	19.001747	12.906656	0.731936	0.449081	0.301114	0.188458	0.12103	0.076371	6.78173	868.15771	63.332584	31.331779	27.293423	27.560036	0.584177	0.32705	0.171323	0.095404	171.30556	0	0	1	4	0	0	0	0	0	72	76	29	29	5	5	1	1	53	-24	0.402778	-1.655173	0.172414	1,449.3143	0	1,449.3143	217.33768	16.868656	273.97345	9.751966	0	0	0	0	0	931.38257	26.390463	139.12636	20.6798	33.795429	0	78.453156	71.7948	865.47333	98.441208	50.729443	0	56.069351	8.360995	0	105	None	{ "generated_text": "The molecule is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cyclodepsipeptide and an oligopeptide." }
S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_106	0	null	6.853872	565.71039	3.5256	2	3	6	39	3	4	5	91.389999	98.667999	147.09039	64.621002	1	1	0	1	1	0	0	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	0	0	1	0	0	3	9	0	6	3	0	0	6	0	3	0	0	1	0	1	0	0	0	0	0	0	0	1	2	0	0	0	0	3	0	0	0	1	0	0	15.1719	19.471001	0	24.8197	4.1152	0	0	14.1552	0	1.423	0	0	5.0986	0	5.6748	0	0	0	0	0	0	0	18.062799	36.284401	0	0	0	0	57.549801	0	0	0	-2.3799	0	0	5.0573	2.1634	0	4.1366	1.3717	0	0	2.3592	0	0.4743	0	0	5.0986	0	5.6748	0	0	0	0	0	0	0	18.062799	18.1422	0	0	0	0	19.1833	0	0	0	-2.3799	0	0	222	533.02368	264	430.46155	68	27.21619	1.813954	2.00943	0.191684	5,323	7.183536	35.061531	36	3.211201	0.216495	45,380.387	175.43512	218.01129	85.166664	23,023	35,964.539	44.999344	17	24,262	58,501.539	272.97437	194	3,080	181	74.942932	7.155654	5.181749	1,180	545	13.974359	2.234057	23.242174	14.589984	13.864143	9.716179	7.211919	4.939414	0.595953	0.339302	0.203884	0.114308	0.066164	0.036588	4,173.8735	353.97659	5.849687	6,264	1.017906	14	6.222222	3.854167	3.517222	1.805556	1.254739	1.067708	0.922643	0.610008	0.292319	0.325581	0.091503	0.056679	0.057659	0.030603	0.021633	0.018409	0.015125	0.011296	0.006644	0.62849	28,397	97.397034	175.43512	122.37105	0	0	21.527779	9	37	11	47	0	0	12	6	93	0	0	0	29	0	18	0	0	4,560.0806	4,656.3921	4,556.3862	5,335.0479	5,474.7686	1.405368	1.3732	1.406172	1.21614	1.191947	18	9	1	1.204506	28.466969	19.017536	20.796925	15.422382	12.631419	10.265082	28.216969	18.163982	19.510693	14.607608	11.60139	9.083796	0.723512	0.422418	0.286922	0.171854	0.106435	0.069875	4.632823	403.83783	30.77059	11.436426	10.831809	9.02322	0.620472	0.340147	0.16925	0.106081	98.222221	0	0	1	4	0	0	0	0	0	39	43	26	28	5	3	0.6	1.666667	53	-25	0.666667	-1.923077	0.115385	674.80121	1.780932	673.02026	73.445465	51.108929	83.46241	-1.273525	10.58502	5.680174	36.036945	4.684363	17.775217	393.2962	18.41943	6.779002	87.60759	0	0	65.23716	30.613409	272.02954	136.07368	26.462772	0	6.914803	0	24.663788	106	(3-tert-butylphenyl)methyl-[(3R,4S,5S)-4-hydroxy-1,1-dioxo-5-[(4',4',7-trifluorospiro[1,2-dihydroindole-3,1'-cyclohexane]-5-yl)methyl]thian-3-yl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1	BACE_108	0	null	6.823909	545.71057	3.5398	5	3	10	38	4	5	4	129.13	90.084	145.7619	65.193001	1	1	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	1	0	0	3	8	0	7	5	0	1	5	0	0	0	0	1	0	0	0	0	0	0	0	1	0	2	3	1	0	0	0	0	0	0	0	1	0	0	14.5366	19.570601	0	28.823299	8.262	0	0.9375	13.3335	0	0	0	0	5.1213	0	0	0	0	0	0	0	3.8563	0	33.497002	52.026199	7.9021	0	0	0	0	0	0	0	-2.2858	0	0	4.8455	2.4463	0	4.1176	1.6524	0	0.9375	2.6667	0	0	0	0	5.1213	0	0	0	0	0	0	0	3.8563	0	16.748501	17.3421	7.9021	0	0	0	0	0	0	0	-2.2858	0	0	200	467.02368	233	392.46155	60	26.353144	1.831325	2.000713	0.194798	5,194	7.388336	34.633091	27	3.254543	0.228652	17,431.771	162.93163	212.43475	81.666664	21,965	33,283.539	48.144043	14	22,686	51,706	273.36841	194	3,016	191	57.9664	5.930167	5.07528	1,177	556	14.631579	2.368421	22.844149	14.274146	11.914783	8.415761	6.238678	4.109535	0.601162	0.34815	0.201945	0.113727	0.068557	0.039515	4,339.6333	286.41806	6.232932	1,080	1.04445	10	4.888889	3.416667	2.636111	1.486389	1.08907	0.792552	0.669942	0.467191	0.313948	0.243902	0.082863	0.056944	0.047073	0.025627	0.019106	0.013904	0.012884	0.009733	0.007135	0.512038	28,435	90.055206	162.93163	121.51351	0	0	20.777779	10	81	12	0	0	0	120	35	0	0	0	0	0	0	0	0	0	4,406.5728	4,518.1885	4,406.9629	5,261.021	5,374.2778	1.549087	1.505989	1.548968	1.309946	1.287398	19	10	0.9	1.315558	27.699018	18.911236	18.507137	14.307216	11.605837	9.055674	27.449018	18.057682	17.220905	13.492441	10.575808	7.82738	0.722343	0.440431	0.29188	0.18233	0.116218	0.079064	4.667971	365.77194	31.435986	14.111821	12.921214	11.674184	0.590758	0.336954	0.176639	0.103596	89.638885	0	0	1	3	0	0	0	0	0	38	41	23	23	4	4	1	1	42	-19	0.605263	-1.652174	0.173913	694.52271	1.780932	692.74176	70.011948	74.785728	109.16043	10.456923	10.58502	5.065188	0	0	0	414.45746	44.557621	0	52.438725	0	0	73.817162	36.184734	249.36935	175.96883	10.746737	0	16.376654	0	35.062889	108	[(3R,4S,5S)-4-hydroxy-5-[[4-hydroxy-3-[[(4S)-2-oxo-3-propyl-1,3-oxazolidin-4-yl]methyl]phenyl]methyl]-1,1-dioxothian-3-yl]-[(3-propan-2-ylphenyl)methyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S1C[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC\C=C\C1)[C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCCCC)C	BACE_109	0	null	6.806875	673.92767	2.7214	9	6	13	45	6	6	1	225.56	111.582	180.0517	70.861	1	1	1	0	1	0	1	0	0	1	0	0	0	0	1	0	0	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	0	8	8	2	0	7	0	5	0	0	1	0	0	0	0	5	0	0	0	0	0	0	0	1	5	1	0	0	0	0	2	0	0	0	0	0	37.662601	21.933001	8.87	0	9.0069	0	7.1446	0	0	0.9234	0	0	0	0	29.933201	0	0	0	0	0	0	0	18.458401	92.387199	8.7627	0	0	0	0	7.1646	0	0	0	0	0	4.7078	2.7416	4.435	0	1.2867	0	1.4289	0	0	0.9234	0	0	0	0	5.9866	0	0	0	0	0	0	0	18.458401	18.4774	8.7627	0	0	0	0	3.5823	0	0	0	0	0	210	538.88892	230	469.33334	65	27.046291	1.651376	1.823994	0.192285	8,420	8.505051	39.804512	18	3.475296	0.221735	30,794,364	199.52965	265.69244	99.5	32,862	50,409.332	64.632095	14	31,554	73,501.555	374.22223	265	4,915	318	75.23513	6.150693	2.404829	1,543	786	17.466667	2.678519	28.066206	15.72072	12.669447	6.847455	4.184319	2.566187	0.623693	0.349349	0.211157	0.105345	0.057319	0.0329	7,292.2666	0	7.047829	15	1.048048	11.5	5.333334	3.375	2.72	1.944444	1.346939	1.21875	0.809799	0.524691	0.449752	0.255556	0.088889	0.051923	0.03726	0.024929	0.016837	0.014863	0.011569	0.008745	0.008031	0.51057	52,398	102.52382	199.52965	142.61086	0	0	27.138889	78	263	75	0	0	0	192	111	0	0	0	5	0	0	0	0	0	7,378.9644	7,645.9912	7,380.3809	10,106.375	10,597.572	3.309084	3.177793	3.308497	2.434839	2.33798	23	12	0.916667	2.89666	34.863232	22.049639	20.507719	14.348833	11.083278	7.985406	34.156124	21.049639	19.511938	13.273918	9.920829	6.870601	0.759025	0.46777	0.325199	0.204214	0.135902	0.088085	4.935576	417.60413	44.02174	23.413061	19.10124	22.904081	0.574788	0.304721	0.148226	0.07638	111.58334	0	0	0	0	0	0	0	1	0	45	45	15	15	1	1	1	1	29	-14	0.333333	-1.866667	0.066667	947.87476	0	947.87476	140.1859	36.296635	179.98	9.751966	0	0	0	0	0	581.66022	16.638498	95.063309	38.275341	34.737038	0	54.549549	57.591911	487.71692	62.614742	50.17931	0	40.109009	0	10.399104	109	tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate	{ "generated_text": "The molecule is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organosulfur heterocyclic compound and a semisynthetic derivative. It derives from a lincomycin." }
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3	BACE_110	0	null	6.769551	367.48459	3.7266	3	0	3	27	4	5	5	67.919998	55.334	104.0114	44.320999	1	1	0	1	1	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	6	0	3	3	0	2	3	0	2	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.488	20.6838	0	12.1655	8.1237	0	3.4071	7.7075	0	2.2667	0	10.1515	0	0	0	0	0	0	7.6592	0	3.4331	0	0	18.269699	8.2562	0	0	0	0	0	0	0	0	0	0	4.1627	3.4473	0	4.0552	2.7079	0	1.7036	2.5692	0	1.1334	0	10.1515	0	0	0	0	0	0	7.6592	0	3.4331	0	0	18.269699	8.2562	0	0	0	0	0	0	0	0	0	0	162	324	207	354	56	20.284718	1.928572	2.119724	0.222032	1,522	4.336182	24.50736	30	2.389173	0.182381	368.61768	114.54246	127.02853	57.5	6,869	9,767	17.750343	13	7,240	14,393	112.74074	72	1,100	104	26.09507	6.719614	2.126116	484	216	8	1.037037	16.495016	10.169742	9.426868	7.858408	7.038271	4.429449	0.610927	0.328056	0.188537	0.1034	0.063984	0.033056	1,095.7667	131.48746	2.305055	3,840	0.984168	8.5	4.888889	4.041667	2.025	1.518056	1.200136	0.580747	0.252968	0.076875	0.037037	0.274194	0.097778	0.072173	0.0375	0.028112	0.025535	0.018734	0.01488	0.009609	0.012346	0.578515	4,859	70.049782	114.54246	80.275063	0	0	13.25	6	30	0	0	0	0	7	0	0	0	0	0	0	0	0	0	0	1,316.369	1,317.0062	1,316.5084	1,536.3511	1,589.045	1.772242	1.771449	1.772079	1.5554	1.511878	10	5	1	1.545756	18.974327	12.881796	12.72304	11.783969	10.479172	7.302693	18.974327	12.881796	12.72304	11.783969	10.479172	7.102709	0.702753	0.415542	0.254461	0.155052	0.095265	0.05506	3.546311	276.14389	18.992716	6.5	4.77551	4.572321	0.612963	0.389928	0.222041	0.126751	55.333332	0	0	1	4	0	0	0	0	0	27	31	21	25	5	1	0.2	5	49	-24	0.777778	-2.285714	0.047619	463.91272	0	463.91272	70.807533	12.655202	45.990231	9.751966	14.999329	5.065188	0	0	0	304.64328	9.751966	30.791382	9.706819	0.447259	0	17.159994	46.368366	247.85429	70.223984	20.071724	3.556777	7.98017	0	0	110	(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by hydroxy and methyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of guanidines, a member of benzenes, a carboxamidine and a pyrrolidinone." }
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1	BACE_112	0	null	6.744728	493.6608	2.4304	3	4	11	36	2	2	4	98.279999	77.500999	142.3886	62.868999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	0	0	0	0	0	0	0	0	0	0	0	1	11	0	8	3	0	2	4	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	2	0	0	0	0	0	0	0	0	0	0	0	4.647	33.788101	0	31.560301	5.7816	0	2.915	9.9899	0	0	0	0	5.663	0	12.3836	0	0	0	0	0	3.6694	0	18.1616	34.9034	0	0	0	0	0	0	0	0	0	0	0	4.647	3.0716	0	3.945	1.9272	0	1.4575	2.4975	0	0	0	0	5.663	0	6.1918	0	0	0	0	0	3.6694	0	18.1616	17.4517	0	0	0	0	0	0	0	0	0	0	0	182	403	209	403	52	26.235361	1.963636	2.072509	0.195234	4,235	6.722222	32.869553	22	2.939012	0.214018	317.32477	150.94421	195.8597	77	18,153	26,166	40.277779	10	18,984	38,804	235.27777	161	2,674	172	37.553429	6.49714	2.006794	921	431	11.972222	1.75463	21.417301	13.586973	10.154342	7.386085	5.078229	3.046299	0.594925	0.348384	0.195276	0.11191	0.064281	0.034617	3,710.5	257.9696	5.042008	1,080	1.045152	6.5	3.333333	1.8125	1.805556	1.388611	0.861179	0.587727	0.501386	0.30125	0.222326	0.166667	0.064103	0.034856	0.035403	0.024362	0.014353	0.010311	0.00946	0.005684	0.004447	0.365198	20,297	83.711487	150.94421	108.76125	0	0	19	36	66	0	0	0	0	22	0	0	0	0	0	0	0	0	0	0	3,627.0715	3,631.1614	3,627.7151	4,605.2222	4,869.2158	1.60725	1.605434	1.606966	1.269559	1.201587	15	8	0.875	1.376035	25.329851	17.529209	15.225483	12.507751	9.686974	6.780143	25.329851	17.529209	15.225483	12.507751	9.686974	6.39406	0.703607	0.449467	0.292798	0.189511	0.12262	0.077037	4.61487	336.42154	28.994083	14.963017	14.107988	12.051083	0.566832	0.326596	0.176091	0.099822	77.5	0	0	1	3	0	0	0	0	0	36	39	23	23	4	4	1	1	42	-19	0.638889	-1.652174	0.173913	679.72058	1.780932	677.93964	75.912781	85.278481	111.25114	0	5.003803	9.368727	0	0	0	392.90561	18.41943	42.655674	7.226261	0	0	57.655075	61.258751	285.93558	130.53203	27.514008	0	23.859961	0	24.663788	112	cyclohexyl-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium	{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of azumolene. It is a conjugate acid of an azumolene." }
O(C(=O)[C@H]1N(CCC1)C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC1CCCCC1)CC(C)C)C)C)CC1CCCCC1)C	BACE_114	0	null	6.723538	991.26422	2.5772	12	7	27	70	9	9	3	287.17999	177.332	259.50891	103.695	1	1	0	0	1	0	1	0	0	0	0	1	0	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	9	19	0	0	13	0	9	0	0	0	0	1	0	0	4	0	0	0	0	0	3	0	2	9	1	0	0	0	0	0	0	0	0	0	0	42.459202	59.446899	0	0	18.9403	0	14.1023	0	0	0	0	10.1021	0	0	26.2183	0	0	0	0	0	12.9562	0	36.005001	180.6012	8.3384	0	0	0	0	0	0	0	0	0	0	4.7177	3.1288	0	0	1.4569	0	1.5669	0	0	0	0	10.1021	0	0	6.5546	0	0	0	0	0	4.3187	0	18.002501	20.066799	8.3384	0	0	0	0	0	0	0	0	0	0	342	904	391	783	110	44.100838	1.693548	1.877633	0.150583	26,758	11.079917	55.630768	34	3.713102	0.183216	3,790,000,000,000	381.8949	463.57172	156	108,039	171,695	119.08653	25	108,125	272,158	764.51428	545	15,366	495	143.62633	7.240938	2.78949	3,030	1,491	21.299999	3.034286	43.336483	25.731165	20.899891	14.369227	9.837228	6.18083	0.619093	0.357377	0.21111	0.118754	0.070266	0.038873	26,149.867	639.85883	10.82554	180	1.072132	16.5	9.111112	5.555555	5.032222	3.482778	2.619546	1.968785	1.549036	1.158742	1.004081	0.229167	0.092031	0.050505	0.041589	0.025609	0.018319	0.013768	0.011065	0.008458	0.007784	0.490509	209,155	175.41762	381.8949	208.93127	0	0	42	273	998	0	0	0	0	841	0	0	0	0	0	0	0	0	0	0	24,526.982	24,559.873	24,532.205	32,471.662	34,608.113	1.948792	1.946163	1.948379	1.476832	1.386436	27	14	0.928571	1.791164	52.40432	32.96032	30.18981	23.351357	16.98041	12.323068	52.40432	32.96032	30.18981	23.351357	16.98041	11.936985	0.748633	0.457782	0.304948	0.192986	0.121289	0.077513	6.448527	819.578	64.288193	32.553413	25.603968	29.897144	0.582738	0.332924	0.166045	0.092914	177.33333	0	0	1	2	0	0	0	0	0	70	72	17	17	3	3	1	1	31	-14	0.242857	-1.647059	0.176471	1,433.7494	0	1,433.7494	225.8008	33.276997	310.2392	9.751966	0	0	0	0	0	854.68048	43.028961	181.07707	22.45188	0	0	85.716515	66.315086	762.23724	123.11263	61.231018	7.98017	72.237846	8.360995	0	114	None	{ "generated_text": "The molecule is a cyclodepsipeptide isolated from Streptomyces and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of benzamides, a cyclodepsipeptide and a member of phenols." }
S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)C	BACE_115	0	null	6.721246	515.75262	0.2348	6	5	7	34	6	6	2	174.74001	78.165001	139.1727	55.469002	1	1	1	0	1	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	3	10	2	0	6	0	3	0	0	0	0	0	1	0	3	0	0	0	0	0	0	0	1	3	0	0	0	0	0	2	0	0	0	0	0	14.2695	29.9412	9.174501	0	9.3698	0	5.2864	0	0	0	0	0	5.0649	0	18.3606	0	0	0	0	0	0	0	17.8591	54.879398	0	0	0	0	0	7.6686	0	0	0	0	0	4.7565	2.9941	4.5873	0	1.5616	0	1.7621	0	0	0	0	0	5.0649	0	6.1202	0	0	0	0	0	0	0	17.8591	18.2931	0	0	0	0	0	3.8343	0	0	0	0	0	160	353.88889	179	311	51	22.364161	1.789474	1.930481	0.211458	3,721	6.632799	31.490993	15	3.23101	0.227756	6,329.0752	137.01685	182.55771	74	15,092	21,229.666	33.97924	9	14,898	29,073.555	218.88235	157	2,104	200	47.387897	5.934475	2.19671	942	463	13.617647	2.088235	20.755674	12.572106	9.267073	6.317693	4.116904	2.465292	0.610461	0.359203	0.205935	0.116994	0.06749	0.037928	2,954.3596	74.38562	4.867322	89	1.077609	6	4	2.125	1.782222	1.354167	0.877551	0.730903	0.464388	0.239383	0.169473	0.171429	0.088889	0.041667	0.033627	0.023757	0.01513	0.012388	0.01032	0.007041	0.006053	0.404247	18,186	76.105354	137.01685	111.54703	0	0	19.388889	39	92	50	0	0	0	42	56	0	0	0	5	0	0	0	0	0	3,233.1965	3,425.6345	3,233.5608	4,184.2773	4,281.5059	2.292901	2.150256	2.292665	1.766263	1.738457	18	9	1	1.982659	25.631182	17.28273	14.961374	12.224195	9.336691	6.857927	24.924074	16.328606	13.88018	11.020844	8.03736	5.66047	0.733061	0.466532	0.308448	0.20409	0.13176	0.087084	4.263746	292.49329	31.219135	17.49811	12.887574	16.066936	0.5618	0.321784	0.158415	0.084826	78.166664	0	0	0	1	0	0	0	1	0	34	35	19	20	2	1	0.5	2	39	-19	0.558824	-2	0.052632	709.13007	1.780932	707.34918	94.249977	34.393082	140.71523	0	0	0	0	0	0	439.77182	18.41943	67.373009	6.779002	34.737038	0	33.938103	36.980465	342.28568	70.439743	41.065029	0.319971	24.148668	7.98017	24.663788	115	None	{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [(1R,2S,5R)-2-amino-5-(4-methylpiperazin-1-yl)cyclohex-2-en-1-yl]methyl; major species at pH 7.3. It is a conjugate acid of a [(1R,2S,5R)-2-amino-5-(4-methylpiperazin-1-yl)cyclohex-2-en-1-yl]methylbutanoate." }
O=C(NC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1nnn[n-]1	BACE_117	0	null	6.721246	721.78333	-0.7031	10	7	19	52	4	4	3	285.06	142.58501	183.5408	80.319	1	1	0	1	1	0	1	1	0	1	1	0	0	0	1	0	0	0	0	1	0	0	1	1	0	0	1	1	0	0	0	0	0	0	0	4	5	0	9	5	0	6	4	0	1	1	0	0	0	5	0	0	0	0	4	0	0	1	5	0	0	1	1	0	0	0	0	0	0	0	19.307501	10.298	0	30.023899	6.2311	0	3.7093	5.1456	0	-0.5545	7.8964	0	0	0	27.508499	0	0	0	0	16.9305	0	0	18.000299	90.694603	0	0	13.5401	18.431299	0	0	0	0	0	0	0	4.8269	2.0596	0	3.336	1.2462	0	0.6182	1.2864	0	-0.5545	7.8964	0	0	0	5.5017	0	0	0	0	4.2326	0	0	18.000299	18.138901	0	0	13.5401	18.431299	0	0	0	0	0	0	0	256	787	290	722	77	33.807865	1.747899	1.915831	0.171985	12,320	9.291102	44.62574	27	3.533567	0.207253	30,358,202	246.65428	319.25516	117	50,584	92,035	81.78994	17	51,283	168,253	473.84616	329	7,532	362	95.084969	6.607501	3.412339	1,922	932	17.923077	2.813609	29.41935	16.66861	13.087813	7.992714	4.919588	2.936154	0.565757	0.308678	0.176862	0.090826	0.051785	0.027441	11,824.667	387.62241	8.476028	180	0.926034	13	7.111111	3.465278	3.223333	2.468889	1.455465	1.314236	1.05343	0.632809	0.637482	0.240741	0.096096	0.045004	0.041861	0.029046	0.016354	0.014935	0.011576	0.007191	0.007413	0.502803	81,685	123.29456	246.65428	156.40508	0	0	31.5	347	860	0	0	0	0	288	0	0	0	0	0	0	0	0	0	0	10,845.556	10,860.056	10,847.842	14,342.229	15,293.721	1.84542	1.842933	1.845032	1.398871	1.312708	23	12	0.916667	1.635193	38.42371	24.588951	22.686106	17.399933	11.99414	8.982276	38.42371	24.588951	22.686106	17.399933	11.99414	8.490694	0.738918	0.455351	0.306569	0.197727	0.126254	0.083242	5.602918	531.30933	46.382717	23.283419	20.661158	20.768234	0.58418	0.328683	0.155656	0.08622	140.58333	0	0	1	2	0	0	0	0	0	52	54	17	17	3	3	1	1	31	-14	0.326923	-1.647059	0.176471	927.8833	32.198139	895.68518	131.19005	88.69799	278.36023	0	32.240364	4.684363	0	0	0	392.71033	78.305	96.47068	40.476589	0	11.530024	114.90116	32.412846	274.12433	138.5703	61.136753	-4.840516	39.820301	7.98017	36.995682	117	None	{ "generated_text": "The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu." }
O(C)c1cc(ccc1)-c1cc(ccc1)CC[C@]1(N=C(N)N(C)C(=O)C1)C	BACE_119	0	null	6.69897	351.44211	3.4451	3	0	5	26	1	1	3	67.919998	57.251999	102.5747	46.722	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	3	0	8	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	12.2307	7.7704	0	30.250601	0	0	3.1326	9.944	0	1.082	0	9.6296	0	0	0	0	0	0	7.1995	0	3.1101	0	0	16.014299	7.7553	0	0	0	0	0	0	0	0	0	0	4.0769	2.5901	0	3.7813	0	0	1.5663	2.486	0	1.082	0	9.6296	0	0	0	0	0	0	7.1995	0	3.1101	0	0	16.014299	7.7553	0	0	0	0	0	0	0	0	0	0	136	330	158	339	41	18.087494	1.846154	2.005058	0.235131	1,818	5.593846	25.178612	19	2.874134	0.254251	626.28748	95.026825	128.00978	55.5	7,734	12,357	21.680473	9	7,870	19,816	139.84616	102	984	96	21.744509	5.084195	1.694793	598	284	10.923077	1.633136	15.528397	8.75376	7.02881	4.916586	3.230163	1.969322	0.597246	0.312634	0.17572	0.098332	0.052099	0.032284	1,462.3334	94.129471	4.856555	216	0.937903	7	3.333333	2.0625	1.76	0.659722	0.469388	0.444444	0.238347	0.25125	0.156719	0.25	0.083333	0.050305	0.050286	0.021281	0.016764	0.016461	0.009931	0.011964	0.008248	0.510325	7,737	57.929688	95.026825	77.377075	0	0	13.75	6	44	0	0	0	0	12	0	0	0	0	0	0	0	0	0	0	1,509.125	1,509.744	1,509.26	1,721.9862	1,773.0309	1.788556	1.787926	1.788424	1.607043	1.569243	14	7	1	1.490424	18.733841	12.398797	11.564939	9.471582	7.481727	4.752577	18.733841	12.398797	11.564939	9.471582	7.481727	4.752577	0.720532	0.442814	0.289123	0.189432	0.120673	0.077911	3.726318	212.7672	20.727041	9	7.881023	7.174745	0.589286	0.344129	0.173968	0.094115	57.25	0	0	0	3	0	0	0	0	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	461.69424	0	461.69424	61.395409	63.388626	45.990231	9.751966	16.265728	5.065188	0	0	0	259.8371	9.751966	40.498199	0	0.447259	0	51.479984	42.638313	160.66499	118.78341	20.071724	9.378205	7.98017	0	0	119	(6R)-2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrimidin-4-one	{ "generated_text": "The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional phenyl substituents at positions 7 and 9. It is an oxaspiro compound, an organic heterobicyclic compound and a gamma-lactam." }
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2nccc(c2c1)CC)Cc1ccccc1	BACE_121	0	null	6.677781	605.6698	4.0691	4	3	12	44	2	2	5	99.139999	112.586	160.58321	74.708	1	1	0	1	1	0	1	1	1	1	0	0	1	0	1	0	0	0	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	0	0	1	7	0	13	2	0	2	6	2	1	0	0	1	0	1	0	0	0	0	1	1	0	1	2	0	0	0	0	3	0	0	0	0	0	0	4.576	16.575001	0	45.148602	2.1083	0	2.4454	11.7418	4.2006	-3.8612	0	0	4.675	0	5.9509	0	0	0	0	6.5489	3.4584	0	17.6768	34.885502	0	0	0	0	47.622101	0	0	0	0	0	0	4.576	2.3679	0	3.473	1.0541	0	1.2227	1.957	2.1003	-3.8612	0	0	4.675	0	5.9509	0	0	0	0	6.5489	3.4584	0	17.6768	17.442801	0	0	0	0	15.874	0	0	0	0	0	0	232	659	272	610	71	31.61064	1.906137	2.051197	0.177862	7,344	7.763214	38.614868	31	3.076592	0.20351	11,463.193	203.7298	254.82013	97.5	31,538	54,672	55.18182	15	33,219	98,724	333.81818	228	4,656	236	70.533829	6.805629	5.681316	1,312	609	13.840909	2.135331	24.479383	14.863723	11.127762	8.04431	5.385608	3.48898	0.55635	0.309661	0.163644	0.091413	0.049409	0.027472	6,360.1523	480.68201	6.311931	6,300	0.928983	9.5	5.333334	2.875	2.648889	1.975556	1.211338	0.729202	0.678508	0.595	0.354762	0.197917	0.078431	0.040493	0.037841	0.026341	0.016369	0.010568	0.01077	0.008623	0.005068	0.427354	40,736	108.085	203.7298	132.68816	0	0	24.75	37	67	0	141	0	0	22	0	114	0	0	0	0	0	6	0	0	6,108.5	6,116.896	6,104.9683	7,721.2056	8,188.8735	1.464306	1.462465	1.464802	1.16868	1.10551	17	9	0.888889	1.22183	31.269009	21.13438	19.610893	15.893964	12.45085	9.18492	31.269009	21.13438	19.610893	15.893964	12.45085	8.798838	0.710659	0.4403	0.288395	0.180613	0.114228	0.072122	5.096348	459.80414	35.138969	16.284073	14.236288	13.004671	0.585363	0.339899	0.179083	0.102765	112.58334	0	0	1	4	0	0	0	0	0	44	48	27	29	5	3	0.6	1.666667	55	-26	0.613636	-1.925926	0.111111	718.81134	1.780932	717.0304	56.940247	119.59846	114.64021	10.921895	68.954308	4.684363	4.298225	0	0	338.77362	18.41943	45.318439	7.226261	54.055416	0	78.945702	52.390511	182.51692	206.32408	23.654478	0	23.859961	0	26.100143	121	[(2R,3S)-3-[[4-ethyl-8-(2-oxopyrrolidin-1-yl)quinoline-6-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium	{ "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(-c2cc3c(Oc4c(cc(OC)cc4)[C@@]34N=C(OC4)N)cc2)c(F)cc1	BACE_122	0	null	6.552842	410.82541	5.0442	4	0	2	29	1	1	5	66.07	69.030998	106.6627	51.412998	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	1	1	0	9	0	0	1	9	0	1	0	1	0	0	0	0	0	0	1	0	0	0	0	0	3	0	0	0	1	0	0	0	0	1	0	3.5072	1.4668	0	26.733601	0	0	0.9939	12.6964	0	-0.07	0	8.8242	0	0	0	0	0	0	6.1626	0	0	0	0	0	22.716801	0	0	0	16.898199	0	0	0	0	7.2856	0	3.5072	1.4668	0	2.9704	0	0	0.9939	1.4107	0	-0.07	0	8.8242	0	0	0	0	0	0	6.1626	0	0	0	0	0	7.5723	0	0	0	16.898199	0	0	0	0	7.2856	0	166	453.60495	205	472.11111	55	22.076477	1.988571	2.140968	0.212831	2,019	4.972907	26.557829	28	2.659753	0.19739	166.91016	122.12049	142.55986	63.833332	9,013	15,234.444	23.957193	12	9,566	26,889.334	139.24138	96	1,254	102	37.036942	6.477238	2.160118	596	270	9.310345	1.376932	15.408497	8.944928	6.898249	5.246756	3.718156	2.406045	0.531327	0.271058	0.137965	0.072872	0.037182	0.018652	1,365.0216	153.19894	2.732286	6,120	0.813175	7.5	4.444445	2.534722	2.552222	1.333611	0.96576	0.642397	0.374417	0.231566	0.107336	0.227273	0.088889	0.046086	0.047263	0.025162	0.021461	0.016905	0.011701	0.010068	0.007667	0.494808	7,432	73.052917	122.12049	91.534142	0	0	15.166667	2	26	0	16	18	0	16	0	25	28	0	0	0	0	0	5	0	1,522.6443	1,536.1448	1,521.5122	1,961.4487	2,057.3855	1.85521	1.843659	1.856125	1.477365	1.416443	12	6	1	1.408449	20.672998	14.285844	13.678051	12.014754	10.068224	8.53814	20.172998	13.997169	13.269803	11.752565	9.848808	7.867852	0.695621	0.424157	0.265396	0.16323	0.098488	0.06345	3.83304	289.48315	21.253681	8.392104	6.447792	6.150452	0.59725	0.363217	0.206378	0.129409	69.027779	0	0	1	4	0	0	0	0	0	29	33	24	28	5	1	0.2	5	55	-27	0.827586	-2.25	0.041667	400.65048	0	400.65048	32.383957	71.398552	20.071724	29.003626	18.911983	22.792709	0	0	17.775217	188.31273	29.003626	12.853045	27.482035	0	0	35.487076	70.596306	21.859444	173.67946	19.93047	0	9.75903	0	0	122	(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine	{ "generated_text": "The molecule is an aporphine alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-amino-4-chloro-2-fluorophenyl group. It is an aporphine alkaloid and a member of monofluorobenzenes." }
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@]1([NH+]=C(N)CN(C)C1=O)C	BACE_124	0	null	6.489455	372.8288	-0.5761	3	1	3	26	1	1	3	102.29	62.029999	95.3843	45.015999	1	1	0	1	0	0	1	1	0	1	0	1	0	0	1	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	2	1	0	7	0	0	3	4	0	1	0	1	0	0	1	0	0	0	0	1	1	0	0	2	0	0	0	0	0	0	0	0	0	1	0	8.4888	2.2192	0	22.071699	0	0	4.7183	6.5224	0	0.8428	0	10.0241	0	0	4.6115	0	0	0	0	5.2589	3.5701	0	0	31.398701	0	0	0	0	0	0	0	0	0	6.9162	0	4.2444	2.2192	0	3.1531	0	0	1.5728	1.6306	0	0.8428	0	10.0241	0	0	4.6115	0	0	0	0	5.2589	3.5701	0	0	15.6994	0	0	0	0	0	0	0	0	0	6.9162	0	138	360.60495	163	368.11111	44	17.799812	1.803468	1.982995	0.237024	1,725	5.307693	24.933891	20	2.763342	0.240246	881.90247	97.272072	126.60983	56.833332	7,339	12,120.444	21.23077	10	7,442	19,928	132.69231	97	928	104	32.88554	5.664645	2.253628	567	269	10.346154	1.576923	14.414797	7.979039	6.333039	4.250317	2.932015	1.428287	0.554415	0.284966	0.154464	0.080195	0.044424	0.021974	1,383.5	89.055016	4.439177	216	0.854897	7.5	4.222222	2.5625	1.897778	0.888889	0.510204	0.428819	0.295792	0.204375	0.164983	0.267857	0.102981	0.058239	0.048661	0.026144	0.017007	0.016493	0.012861	0.00929	0.009705	0.559532	6,959	59.252388	97.272072	80.270836	0	0	14.166667	56	54	0	0	45	0	8	0	0	18	0	0	0	0	0	0	0	1,341.5735	1,354.0291	1,341.459	1,720.3712	1,814.5797	2.020581	2.007291	2.020593	1.591839	1.510308	13	7	0.857143	1.580758	19.396976	12.580225	12.187517	10.030684	7.891109	4.987804	18.896976	12.29155	11.779268	9.742009	7.724442	4.773728	0.726807	0.438984	0.287299	0.183811	0.117037	0.073442	3.632674	218.81161	21.171637	8.858955	7.098392	7.213792	0.599023	0.352264	0.179301	0.095639	64.527779	0	0	0	3	0	0	0	0	0	26	28	18	18	3	3	1	1	33	-15	0.692308	-1.666667	0.166667	425.32254	5.244615	420.07794	54.123711	45.658558	121.53181	10.921895	2.646255	6.601333	4.699446	0	0	179.13956	0	48.729717	21.912643	0	0	44.06707	46.637722	94.302887	99.166946	40.983364	0	7.340097	9.850205	12.331894	124	None	{ "generated_text": "The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (S)-cyclopentolate with the amnio group of L-arginine. It is a selective inhibitor of gamma-cystathionase (also known as cystathionine gamma-lyase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and a herbicide. It is a tertiary carboxamide, a pyrrolizine, a member of cyclopentolates and an organic cation." }
O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C	BACE_125	0	null	6.420217	323.38889	2.6677	3	0	3	24	1	1	3	67.919998	54.251999	93.219101	43.051998	1	1	0	1	0	0	1	1	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	3	1	0	8	0	0	2	4	0	1	0	1	0	0	0	0	0	0	1	0	1	0	0	1	1	0	0	0	0	0	0	0	0	0	0	11.7731	1.9017	0	29.022301	0	0	2.7722	9.0913	0	0.6126	0	9.4296	0	0	0	0	0	0	6.8512	0	2.9731	0	0	15.7197	7.6618	0	0	0	0	0	0	0	0	0	0	3.9244	1.9017	0	3.6278	0	0	1.3861	2.2728	0	0.6126	0	9.4296	0	0	0	0	0	0	6.8512	0	2.9731	0	0	15.7197	7.6618	0	0	0	0	0	0	0	0	0	0	128	322	152	335	41	16.701199	1.834395	2.00548	0.244696	1,327	4.807971	23.015654	19	2.669372	0.234124	391.22372	87.866447	112.49525	51.5	5,666	9,301	17.8125	9	5,704	15,106	110.58334	79	758	82	21.125967	5.180422	1.900245	470	223	9.291667	1.399306	14.114183	7.796654	6.186149	4.462051	2.911178	1.686791	0.588091	0.299871	0.162793	0.089241	0.046209	0.025951	1,009.3333	70.173103	3.517544	216	0.899614	6.5	3.777778	2.0625	1.657778	1.013889	0.428571	0.442708	0.266314	0.15	0.119682	0.25	0.099415	0.050305	0.046049	0.031684	0.015306	0.018446	0.013316	0.01	0.011968	0.534522	4,839	54.583096	87.866447	71.538315	0	0	12.75	6	38	0	0	0	0	10	0	0	0	0	0	0	0	0	0	0	1,051.3512	1,051.9208	1,051.4752	1,247.0609	1,294.0027	2.071879	2.070889	2.071673	1.799149	1.744677	12	6	1	1.643866	17.319626	11.425671	10.700531	9.139467	7.240607	4.650216	17.319626	11.425671	10.700531	9.139467	7.240607	4.650216	0.721651	0.439449	0.281593	0.182789	0.11493	0.071542	3.445332	199.05762	18.781065	7.709141	6.046401	6.032745	0.5938	0.358416	0.181976	0.099209	54.25	0	0	0	3	0	0	0	0	0	24	26	18	18	3	3	1	1	33	-15	0.75	-1.666667	0.166667	408.96573	0	408.96573	52.781723	63.103588	45.990231	9.751966	16.265728	5.065188	0	0	0	216.00732	9.751966	40.498199	0	0.447259	0	42.899986	42.604626	112.67091	122.6627	20.071724	9.378205	7.98017	0	0	125	(6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one	{ "generated_text": "The molecule is an epoxide that is oxirane substituted by a carboxymethyl group at position 3 and a 3-(dimethylamino)-2-cyclohexyl group at position 2 (the 2R,3S stereoisomer). It is an epoxide and a member of cyclohexanones." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC#N)cc1	BACE_127	0	null	6.376751	442.94	6.05	3	1	9	32	0	0	4	76.860001	70.446999	127.6261	61.217999	0	1	0	1	0	1	0	1	0	0	0	1	0	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	4	0	13	0	1	0	8	0	0	0	1	0	0	0	0	1	0	0	1	0	1	0	0	1	0	0	0	0	0	0	0	0	1	0	0	8.5697	0	45.634998	0	3.4845	0	16.2265	0	0	0	9.142	0	0	0	0	10.7887	0	0	6.2778	0	3.7778	0	0	8.3396	0	0	0	0	0	0	0	0	8.0905	0	0	2.1424	0	3.5104	0	3.4845	0	2.0283	0	0	0	9.142	0	0	0	0	10.7887	0	0	6.2778	0	3.7778	0	0	8.3396	0	0	0	0	0	0	0	0	8.0905	0	164	397.60495	191	425.11111	48	23.750454	2	2.100555	0.205194	3,140	6.330645	29.960125	21	3.081748	0.231951	103.28601	128.43178	168.03949	67.333336	13,413	21,428.334	38.90625	9	13,864	35,067.555	196.25	130	2,120	203	22.280891	2.646682	1.172778	874	407	12.71875	2.128906	17.539185	10.415243	7.358102	5.130617	3.456388	2.050572	0.5481	0.297578	0.156555	0.082752	0.044313	0.022784	2,507.0667	195.14037	4.099875	1,080	0.892735	5	3.111111	1.847222	1.476667	1.073889	0.737914	0.427969	0.416234	0.267816	0.127336	0.142857	0.066194	0.038484	0.031418	0.021916	0.015059	0.008392	0.00968	0.008369	0.005788	0.342369	14,806	73.956337	128.43178	99.584801	0	0	15.916667	51	31	0	0	35	0	0	0	0	10	0	0	0	0	0	0	0	2,369.1436	2,384.6936	2,369.1475	3,087.4592	3,249.2976	1.80963	1.800016	1.809569	1.404762	1.336072	16	8	1	1.362376	22.838287	15.940873	13.868947	11.632735	9.425674	6.679517	22.338287	15.652199	13.498156	11.274322	9.116681	6.126202	0.698071	0.447206	0.287195	0.181844	0.116881	0.072073	4.330593	290.69659	25.545862	12.955797	11.636474	10.342719	0.564732	0.325407	0.178324	0.100434	70.444443	0	0	1	3	0	0	0	0	0	32	35	23	23	4	4	1	1	42	-19	0.71875	-1.652174	0.173913	506.11578	0	506.11578	20.748377	124.39301	47.260578	9.751966	21.89418	6.982158	13.584602	0	7.026261	254.47464	9.45105	12.853045	9.441768	18.28244	0	78.387062	66.465668	55.286697	228.85007	27.097986	0	0	0	0	127	4-[4-[1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile	{ "generated_text": "The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-cyanophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@H]1F)N)C	BACE_128	0	null	6.361511	371.34079	2.2837	5	1	3	27	2	2	3	113.39	77.251999	90.945198	41.633999	1	1	0	1	1	1	1	1	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	6	1	1	2	5	0	1	0	1	0	0	1	0	1	0	1	1	0	0	0	1	1	0	0	0	2	0	0	0	0	0	0	3.5683	1.0189	0	15.1783	-0.4874	2.5295	1.0022	4.4217	0	-0.5338	0	8.5985	0	0	4.1813	0	9.846	0	5.6956	5.0288	0	0	0	14.5299	6.8517	0	0	0	35.763199	0	0	0	0	0	0	3.5683	1.0189	0	2.5297	-0.4874	2.5295	0.5011	0.8843	0	-0.5338	0	8.5985	0	0	4.1813	0	9.846	0	5.6956	5.0288	0	0	0	14.5299	6.8517	0	0	0	17.881599	0	0	0	0	0	0	142	482	168	436	46	18.492958	1.810056	1.983622	0.23254	1,928	5.492878	25.796024	20	2.889535	0.239774	1,002.6405	102.36762	133.42465	61.5	8,155	16,061	22.993141	10	8,247	31,599	142.81482	103	1,075	122	51.169426	6.423934	2.953292	625	297	11	1.62963	14.239975	7.929741	6.068771	4.224664	2.661343	1.396199	0.527407	0.273439	0.144495	0.076812	0.039137	0.019946	1,541.6666	95.688889	4.488765	216	0.820318	7.5	4.444445	2.4375	2.017778	1.034722	0.608163	0.463542	0.320484	0.174375	0.169064	0.258621	0.10582	0.052989	0.049214	0.027965	0.019005	0.016555	0.012819	0.007266	0.009392	0.550255	8,047	61.69854	102.36762	82.080475	0	0	16.25	72	63	0	71	0	0	9	0	24	0	0	0	0	0	5	0	0	1,505.2738	1,507.7313	1,503.7173	1,956.3589	2,088.9285	2.018163	2.015153	2.019711	1.574182	1.481016	14	7	1	1.580537	19.604084	12.829555	11.958407	10.13663	7.861228	5.24448	19.604084	12.829555	11.958407	10.13663	7.861228	5.24448	0.726077	0.442398	0.284724	0.184302	0.115606	0.074921	3.719309	229.84657	21.587862	9.135336	7.012399	7.304162	0.59368	0.356191	0.179699	0.098522	77.25	0	0	0	3	0	0	0	0	0	27	29	18	18	3	3	1	1	33	-15	0.666667	-1.666667	0.166667	401.80637	0	401.80637	38.105267	37.363598	93.388649	20.673861	32.102867	10.364537	4.699446	0	17.775217	147.33293	9.751966	30.791382	61.463577	18.28244	0	0	53.205711	51.12484	105.74989	52.398151	1.587919	9.75903	7.691464	0	128	N-[3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide	{ "generated_text": "The molecule is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine which is substituted at positions 2, 4, and 5 by cyano, 3-fluoro-4-[(2-amino-2-oxoethyl)(methyl)amino]phenylnitrilo and methyl groups, respectively. It is a pyrrolopyrimidine, an organofluorine compound, a nitrile and a member of monofluorobenzenes." }
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C	BACE_129	0	null	6.346788	428.935	0.7399	1	2	6	29	1	1	4	123.05	66.862999	111.0651	52.159	1	1	0	1	1	0	1	1	0	1	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	2	2	0	7	1	0	2	6	0	1	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	1	0	0	1	0	0	1	0	9.8619	4.6674	0	23.3223	0.345	0	2.1674	13.096	0	1.902	0	0	0	0	5.7272	4.3346	0	0	0	5.4141	0	0	0	0	0	0	14.7099	19.891899	0	0	2.5056	0	0	7.8714	0	4.931	2.3337	0	3.3318	0.345	0	1.0837	2.1827	0	1.902	0	0	0	0	5.7272	4.3346	0	0	0	5.4141	0	0	0	0	0	0	14.7099	19.891899	0	0	2.5056	0	0	7.8714	0	158	372.04938	186	381.11111	44	20.977865	1.901639	2.061378	0.218333	2,213	5.450739	27.093344	24	2.66888	0.216952	691.93933	115.6151	145.32739	62.333332	9,668	14,896	22.625446	11	10,132	23,553.926	152.6207	107	1,323	99	30.100578	4.973731	2.817096	643	296	10.206897	1.386445	16.082939	9.278109	7.879889	5.010904	3.42765	2.31947	0.554584	0.289941	0.167657	0.083515	0.04632	0.024161	1,835.8286	156.97061	4.494747	875	0.869823	7.5	3.555556	2.277778	1.893889	1.316111	0.955918	0.536458	0.419249	0.250949	0.137431	0.234375	0.07565	0.051768	0.041171	0.028611	0.021243	0.013411	0.012331	0.008365	0.006544	0.486925	8,865	68.531555	115.6151	94.047081	0	0	14.861111	35	48	22	0	38	0	2	12	0	18	0	0	0	11	0	0	0	1,796.3517	1,821.2295	1,796.2009	2,211.6736	2,304.4331	1.741569	1.721669	1.741596	1.416537	1.358266	13	7	0.857143	1.425877	21.449202	14.609976	14.423276	11.233847	8.73222	7.849027	20.595648	13.821301	13.549576	10.415471	8.023677	6.028763	0.710195	0.431916	0.288289	0.173591	0.108428	0.070102	3.923709	264.73026	23.125431	9.840098	10.410482	7.846777	0.595484	0.333632	0.18383	0.111047	67.361115	0	0	2	2	0	0	0	0	0	29	32	20	22	4	2	0.5	2	42	-20	0.689655	-2	0.1	458.42581	30.381344	428.04446	59.641411	27.267641	125.77544	36.601162	11.562713	1.91697	0	0	0	195.66046	43.075066	7.861385	12.023616	27.465082	0	26.907076	51.910526	149.14539	105.83401	10.035862	4.784509	0	7.05139	12.331894	129	None	{ "generated_text": "The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Ben. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Ben." }
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C	BACE_130	0	null	6.327902	432.92529	2.4411	3	2	5	31	1	1	4	95.540001	68.529999	118.3679	56.234001	1	1	0	1	1	1	1	1	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	2	2	0	9	1	1	2	6	0	1	0	0	0	0	1	1	1	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	10.1547	5.403	0	32.279301	1.3226	2.648	3.5101	12.6871	0	2.0443	0	0	0	0	6.4567	4.6369	10.4948	0	0	6.2453	0	0	0	14.7612	0	0	0	0	0	0	0	0	0	8.0397	0	5.0773	2.7015	0	3.5866	1.3226	2.648	1.7551	2.1145	0	2.0443	0	0	0	0	6.4567	4.6369	10.4948	0	0	6.2453	0	0	0	14.7612	0	0	0	0	0	0	0	0	0	8.0397	0	166	394.60495	194	417.11111	50	22.364161	1.907692	2.057362	0.211458	2,592	5.574194	28.508467	24	2.589673	0.204866	677.55444	127.46982	158.09792	65.833336	11,174	17,753.334	26.863684	11	11,596	28,599.777	167.2258	111	1,743	128	29.250059	5.276192	2.109744	673	314	10.129032	1.238293	17.368357	10.08217	8.371818	5.303108	3.897783	2.294236	0.56027	0.296534	0.170853	0.085534	0.046961	0.025778	2,059.5525	165.24704	3.486692	1,260	0.889603	8	3.555556	2.375	2.213333	1.319444	0.852245	0.753472	0.595364	0.401875	0.210285	0.235294	0.072562	0.0475	0.047092	0.028073	0.01608	0.014216	0.011674	0.009802	0.008762	0.482294	10,371	73.912079	127.46982	94.81266	0	0	15.666667	44	22	0	0	43	0	0	0	0	11	0	0	0	0	0	0	0	2,032.1239	2,047.4447	2,032.0347	2,557.6399	2,691.6711	1.873968	1.863427	1.873919	1.480215	1.403887	13	7	0.857143	1.482592	22.509861	15.131144	14.537212	11.345544	9.780685	6.514031	22.009861	14.842468	14.128964	11.083356	9.545976	6.288743	0.709996	0.436543	0.288346	0.178764	0.115012	0.07066	4.05465	290.15628	24.576357	10.80387	9.687054	8.565153	0.588518	0.332456	0.179877	0.10357	71.027779	0	0	0	4	0	0	0	0	0	31	34	22	23	4	3	0.75	1.333333	43	-20	0.709677	-1.818182	0.136364	493.49911	12.574665	480.92444	34.504681	77.071732	100.81773	18.251945	27.399853	1.91697	0	0	0	233.53619	5.773128	17.938335	21.465384	18.28244	0	69.80706	35.196827	136.26717	121.41627	36.280605	4.784509	0	13.955495	12.331894	130	None	{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
s1cc(cc1C1([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C	BACE_131	0	null	6.327902	451.5928	4.1035	2	3	10	31	2	2	3	94.18	74.500999	114.6029	53.602001	1	1	0	1	1	0	1	1	0	1	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	1	0	1	0	0	0	0	4	4	0	5	2	0	1	5	0	2	0	0	1	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	2	0	1	0	0	0	0	19.2941	11.5367	0	16.9076	2.3428	0	1.2924	9.266	0	4.1504	0	0	5.3365	0	5.6164	0	0	0	0	0	0	0	17.1961	15.9727	0	0	0	0	33.942902	0	3.4555	0	0	0	0	4.8235	2.8842	0	3.3815	1.1714	0	1.2924	1.8532	0	2.0752	0	0	5.3365	0	5.6164	0	0	0	0	0	0	0	17.1961	15.9727	0	0	0	0	16.971399	0	3.4555	0	0	0	0	164	399.44446	188	350.66666	42	20.572401	1.754717	1.94182	0.220474	2,998	6.447312	29.295664	23	2.906327	0.243657	9,855.417	119.85571	162.61375	68	12,477	19,654	32.035381	12	12,547	30,028	193.41936	138	1,718	125	44.359528	5.552307	2.334892	774	373	12.032258	1.841831	18.673975	10.781385	10.008794	5.607982	4.00565	2.652575	0.602386	0.326709	0.204261	0.101963	0.059786	0.032748	2,717.3333	147.5634	5.913378	90	0.980126	11	3.222222	2.854167	1.688333	1.240278	0.89229	0.781285	0.409218	0.264992	0.294164	0.333333	0.070048	0.067956	0.037519	0.028844	0.021763	0.017756	0.01106	0.009464	0.009489	0.597744	14,336	69.349075	119.85571	94.992691	0	0	17.444445	4	14	10	28	0	0	5	15	30	0	0	0	22	0	4	0	0	2,583.7261	2,614.0195	2,581.9285	3,157.4995	3,303.0137	1.747248	1.724946	1.748074	1.438254	1.379977	15	8	0.875	1.511319	23.164743	14.90907	15.462998	10.458183	8.382778	6.672307	22.81119	14.454946	14.927924	9.218103	7.858148	5.39837	0.735845	0.438029	0.304652	0.177271	0.117286	0.072951	4.125256	267.30914	25.995275	12.192394	13.625362	10.224021	0.599987	0.305127	0.164099	0.093586	76	1	0	1	1	0	0	0	0	0	31	33	14	14	3	3	1	1	25	-11	0.451613	-1.571429	0.214286	575.48901	6.230293	569.25873	70.323097	38.158733	79.568642	11.828049	5.29251	11.360349	1.444944	0	35.550434	321.96228	18.41943	24.717337	35.550434	0	15.935058	30.917171	39.476475	258.21069	88.128052	23.302103	7.98017	8.188327	0	24.663788	131	[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]azanium	{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O=C1N[C@@H](C[C@@H](CCCCCCCC(=O)N[C@H]1C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C	BACE_134	0	null	6.229148	439.63181	3.5568	4	4	7	31	5	5	1	107.53	72.166	122.6478	48.987999	1	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	4	12	0	0	5	0	3	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	1	3	0	0	0	0	0	0	0	0	0	0	0	20.032801	39.875999	0	0	9.0956	0	5.5142	0	0	0	0	0	0	0	18.688999	0	0	0	0	0	0	0	18.436001	54.357399	0	0	0	0	0	0	0	0	0	0	0	5.0082	3.323	0	0	1.8191	0	1.8381	0	0	0	0	0	0	0	6.2297	0	0	0	0	0	0	0	18.436001	18.119101	0	0	0	0	0	0	0	0	0	0	0	140	326	152	281	43	19.186106	1.706422	1.856897	0.2283	2,906	6.249462	29.186813	11	3.066154	0.233737	10,340.654	117.86086	161.62439	67.5	11,400	16,710	29.402706	8	10,856	22,889	187.48387	128	1,844	173	44.674961	5.696724	2.155639	752	383	12.354838	1.873049	20.043991	12.296111	9.400277	6.19215	4.055293	2.732113	0.64658	0.396649	0.241033	0.144003	0.088159	0.053571	2,426.8	0	4.730234	15	1.189946	6.5	3.333333	1.875	1.76	1.111111	0.857143	0.71875	0.439429	0.209383	0.161818	0.209677	0.08547	0.043605	0.038261	0.021786	0.016807	0.013561	0.011267	0.007478	0.007036	0.447913	13,266	66.368073	117.86086	92.015762	0	0	18.25	18	62	0	0	0	0	42	0	0	0	0	0	0	0	0	0	0	2,731.1072	2,733.2383	2,731.4619	3,274.1267	3,417.3884	2.917082	2.914743	2.916699	2.439537	2.340188	16	8	1	2.749168	23.225405	14.73929	12.640551	9.30179	6.418155	4.702766	23.225405	14.73929	12.640551	9.30179	6.418155	4.702766	0.749207	0.475461	0.324117	0.216321	0.139525	0.092211	3.988663	245.52512	29.032259	16.58777	12.720389	15.534853	0.559293	0.305178	0.142125	0.076999	72.166664	0	0	0	0	0	0	0	1	0	31	31	15	15	1	1	1	1	29	-14	0.483871	-1.866667	0.066667	697.43109	0	697.43109	115.48607	16.638498	116.05143	0	0	0	0	0	0	449.25513	16.638498	67.373009	6.779002	0	0	57.613342	26.696171	436.87891	23.215767	30.107586	0	32.128838	0	0	134	(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide	{ "generated_text": "The molecule is a polyamide that is a carboxamide resulting from the formal condensation of the carboxy group of octanoic acid with the amino group of (3S,12R)-3-amino-12-methyltridecanoic acid. It is a dicarboxylic acid diamide, a carbohydrate derivative and a pyrrolidine alkaloid. It derives from a sym-homocysteine." }
Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1	BACE_135	0	null	6.221849	517.39709	3.198	2	1	7	34	0	0	4	114.74	75.919998	130.5567	64.892998	0	1	0	1	0	0	1	1	0	0	0	1	0	0	1	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	1	0	1	0	15	0	0	3	7	0	0	0	1	0	0	2	0	0	0	0	0	0	1	0	2	0	0	0	0	0	0	0	0	0	0	1	0	1.6922	0	51.354301	0	0	4.0451	13.935	0	0	0	9.3598	0	0	9.6209	0	0	0	0	0	0	3.627	0	31.2015	0	0	0	0	0	0	0	0	0	0	4	0	1.6922	0	3.4236	0	0	1.3484	1.9907	0	0	0	9.3598	0	0	4.8105	0	0	0	0	0	0	3.627	0	15.6008	0	0	0	0	0	0	0	0	0	0	4	176	446.06723	204	468.03705	51	24.561384	1.924528	2.059357	0.201778	3,811	6.793226	31.638681	23	3.080438	0.234669	939.7771	139.01462	183.25488	72.25	16,300	26,531.223	41.519032	11	16,954	44,443.148	224.17647	157	2,284	160	29.840607	5.541983	1.993022	928	435	12.794118	2.065744	18.163736	10.505677	7.601325	5.161036	3.503319	1.987074	0.534228	0.283937	0.149046	0.079401	0.042723	0.021599	3,057.8999	224.58934	4.986605	1,080	0.851812	7	3.555556	2.284722	1.770556	1.278611	0.74195	0.57731	0.479466	0.272816	0.217533	0.189189	0.069717	0.044798	0.034049	0.024589	0.015142	0.011782	0.011694	0.008024	0.007769	0.408984	19,237	79.022263	139.01462	109.8689	0	0	17.375	56	69	0	0	0	62	11	0	0	0	19	0	0	0	0	0	0	2,897.1689	2,922.8613	2,896.9646	3,661.5027	3,859.9282	1.724144	1.71311	1.724149	1.376945	1.307883	16	8	1	1.312926	25.078775	16.979237	15.779572	12.244957	10.268768	7.06501	24.078775	16.401888	14.963077	11.72058	9.761894	6.294251	0.708199	0.443294	0.293394	0.180317	0.119047	0.072348	4.455961	313.07864	27.80456	13.537553	12.736026	11.070756	0.577626	0.322882	0.179669	0.099393	79.916664	0	0	1	3	0	0	0	0	0	34	37	23	23	4	4	1	1	42	-19	0.676471	-1.652174	0.173913	530.64172	10.525093	520.11664	42.597076	128.69997	116.35555	0	5.969287	5.067369	8.59645	0	0	223.35605	-0.300915	35.876671	29.899443	6.521303	0	99.270584	63.972637	16.021366	189.52356	40.143448	0	15.671634	0	34.041992	135	None	{ "generated_text": "The molecule is a carboxamidinium ion resulting from the protonation of the primary amino group of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate acid of an amorolfine." }
O(CCC)c1cc(cc(N2CCCC2=O)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1	BACE_136	0	null	6.218245	579.75012	2.673	5	4	14	42	3	3	4	124.58	94.500999	160.479	70.931999	1	1	0	1	1	0	1	1	0	0	0	0	1	0	1	0	0	0	0	0	1	0	1	1	1	0	0	0	0	0	0	0	0	0	0	2	12	0	8	4	0	3	4	0	0	0	0	1	0	2	0	0	0	0	0	1	0	1	3	1	0	0	0	0	0	0	0	0	0	0	9.6238	34.7285	0	31.0103	6.5731	0	4.7862	9.3107	0	0	0	0	5.1582	0	12.7135	0	0	0	0	0	3.6147	0	18.319599	53.915298	9.1828	0	0	0	0	0	0	0	0	0	0	4.8119	2.894	0	3.8763	1.6433	0	1.5954	2.3277	0	0	0	0	5.1582	0	6.3567	0	0	0	0	0	3.6147	0	18.319599	17.9718	9.1828	0	0	0	0	0	0	0	0	0	0	210	505	240	486	61	29.81888	1.909091	2.033937	0.183128	6,692	7.772358	37.494125	24	3.235095	0.213377	3,186.5933	185.04301	241.20496	91	28,320	42,212	55.174603	12	29,422	64,608	318.66666	214	4,396	256	53.485985	6.636589	2.23774	1,311	619	14.738095	2.179138	25.018255	15.585044	11.653607	8.187058	5.375854	3.293436	0.595673	0.346334	0.194227	0.109161	0.061089	0.033267	6,045.9668	362.31329	6.350409	1,080	1.039003	8	4.222222	2.3125	2.205555	1.583056	1.044036	0.749185	0.690854	0.461566	0.338233	0.177778	0.07037	0.03791	0.036759	0.02328	0.014915	0.011351	0.010795	0.006993	0.005455	0.390152	37,098	98.459602	185.04301	127.02816	0	0	23	40	130	0	0	0	0	82	0	0	0	0	0	0	0	0	0	0	5,766.2915	5,773.1704	5,767.5015	7,630.9678	8,112.5283	1.569311	1.567438	1.568988	1.193873	1.124247	19	10	0.9	1.353232	29.898766	20.333738	17.769306	14.50037	10.78835	7.771171	29.898766	20.333738	17.769306	14.50037	10.78835	7.385088	0.711875	0.451861	0.296155	0.193338	0.122595	0.078565	5.061856	408.65546	34.865185	18.222221	16.769686	15.126694	0.569189	0.326009	0.168268	0.096902	94.5	0	0	1	3	0	0	0	0	0	42	45	23	23	4	4	1	1	42	-19	0.547619	-1.652174	0.173913	796.96747	1.780932	795.18652	98.142738	85.278481	130.39066	9.751966	5.003803	9.749552	0	0	0	458.65027	28.171394	60.594009	7.226261	0	0	66.553795	60.653744	325.686	152.78693	38.471451	0.319971	23.859961	7.98017	24.663788	136	[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium	{ "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." }
O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N	BACE_137	0	null	6.218245	319.4848	4.8098	2	1	5	23	1	1	3	56.189999	45.25	93.156097	37.039001	1	1	0	0	1	0	1	0	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	13	0	0	2	0	2	0	0	1	0	0	0	1	1	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0	0	4.2623	47.015202	0	0	5.8831	0	3.87	0	0	1.3678	0	0	0	12	6.3711	0	0	0	0	0	3.5769	0	0	18.172199	0	0	0	0	0	0	0	0	0	0	0	4.2623	3.6166	0	0	2.9416	0	1.935	0	0	1.3678	0	0	0	12	6.3711	0	0	0	0	0	3.5769	0	0	18.172199	0	0	0	0	0	0	0	0	0	0	0	120	212	141	221	35	16.583416	1.93007	2.056526	0.245563	1,176	4.648222	22.258699	17	2.474892	0.232766	63.94529	81.60321	105.94093	48.5	5,093	6,539	17.640831	7	5,200	8,274	102.26087	66	834	78	19.589895	5.906684	1.730866	417	196	8.521739	1.194707	14.702551	9.755148	8.170754	6.473098	4.894968	2.851291	0.639241	0.390206	0.23345	0.14072	0.090648	0.048327	980.13336	70.985512	3.364674	180	1.170618	5	2.888889	2.236111	1.112222	0.74	0.650794	0.384602	0.134299	0.05375	0.016325	0.2	0.08254	0.063889	0.038352	0.023125	0.019141	0.013262	0.007068	0.005375	0.004081	0.452753	4,056	51.025974	81.60321	68.503677	0	0	11.75	6	9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1,127.1072	1,127.5621	1,127.1803	1,238.6973	1,268.5397	1.714227	1.713506	1.714112	1.56204	1.527262	11	6	0.833333	1.648119	16.286245	11.105791	9.942443	8.575839	6.425927	4.14474	16.286245	11.105791	9.942443	8.575839	6.425927	3.944756	0.708098	0.444232	0.28407	0.186431	0.118999	0.073051	3.46981	183.92479	17.811199	7.92	7.183673	6.133248	0.580314	0.343986	0.180344	0.101629	45.25	0	0	1	2	0	0	0	0	0	23	25	17	17	3	3	1	1	31	-14	0.73913	-1.647059	0.176471	479.8653	0	479.8653	74.571701	-5.536391	45.990231	0	15.780862	0	0	0	0	349.0589	0	33.719196	6.779002	0.447259	0	44.493618	10.534085	351.99844	-5.536391	10.035862	19.414068	7.98017	0	0	137	(5R)-2-amino-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-3-methylimidazol-4-one	{ "generated_text": "The molecule is a member of the class of pyrrolidines that is (R)-nipecotic acid in which the two pyrrolidine moieties are linked by a cyclohexyl bond. It has a role as a plant metabolite. It is a member of pyrrolidines, a tertiary amino compound and a cycloalkane. It derives from a hydride of a (R)-nipecotic acid." }

Subsets and Splits

No community queries yet

The top public SQL queries from the community will appear here once available.