Datasets:

israel
/

6OHOLvM38r8Kgy1

smiles stringlengths 29 153	CID stringlengths 6 9	Class int64 0 1	Unnamed: 3 float64	pIC50 float64 2.7 9	MW float64 226 891	AlogP float64 -4.36 7.53	HBA int64 0 9	HBD int64 0 9	RB int64 1 29	HeavyAtomCount int64 16 63	ChiralCenterCount int64 0 8	ChiralCenterCountAllPossible int64 0 9	RingCount int64 0 6	PSA float64 36.9 386	Estate float64 33.2 192	MR float64 67.2 227	Polar float64 32.4 97.5	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	ssssC_Key int64 0 1	sNH3_Key int64 0 1	sNH2_Key int64 0 1	ssNH2_Key int64 0 1	ssNH_Key int64 0 1	aaNH_Key int64 0 1	tN_Key int64 0 1	dsN_Key int64 0 1	aaN_Key int64 0 1	sssN_Key int64 0 1	sOH_Key int64 0 1	dO_Key int64 0 1	ssO_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	sI_Key int64 0 1	sCH3_Cnt int64 0 10	ssCH2_Cnt int64 0 16	dsCH_Cnt int64 0 2	aaCH_Cnt int64 0 17	sssCH_Cnt int64 0 12	tsC_Cnt int64 0 2	dssC_Cnt int64 0 10	aasC_Cnt int64 0 10	ssssC_Cnt int64 0 3	sNH3_Cnt int64 0 1	sNH2_Cnt int64 0 1	ssNH2_Cnt int64 0 2	ssNH_Cnt int64 0 6	aaNH_Cnt int64 0 1	tN_Cnt int64 0 1	dsN_Cnt int64 0 2	aaN_Cnt int64 0 3	sssN_Cnt int64 0 2	sOH_Cnt int64 0 3	dO_Cnt int64 0 7	ssO_Cnt int64 0 3	aOm_Cnt int64 0 3	sOm_Cnt int64 0 3	sF_Cnt int64 0 7	ssS_Cnt int64 0 1	aaS_Cnt int64 0 1	dssS_Cnt int64 0 1	ddssS_Cnt int64 0 1	sCl_Cnt int64 0 2	sI_Cnt int64 0 1	sCH3_Sum float64 0 46.3	ssCH2_Sum float64 -0.41 49	dsCH_Sum float64 0 9.2	aaCH_Sum float64 0 58.4	sssCH_Sum float64 -2.29 15.9	tsC_Sum float64 0 9.54	dssC_Sum float64 -0.81 11.3	aasC_Sum float64 0 18.1	ssssC_Sum float64 -9 3.97	sNH3_Sum float64 0 8.69	sNH2_Sum float64 0 11	ssNH2_Sum float64 0 10.2	ssNH_Sum float64 0 33.7	aaNH_Sum float64 0 4.98	tN_Sum float64 0 12.9	dsN_Sum float64 0 13.9	aaN_Sum float64 0 17	sssN_Sum float64 0 7.86	sOH_Sum float64 0 45.4	dO_Sum float64 0 138	ssO_Sum float64 0 28.1	aOm_Sum float64 0 44	sOm_Sum float64 0 59.7	sF_Sum float64 0 109	ssS_Sum float64 0 4.02	aaS_Sum float64 0 3.44	dssS_Sum float64 -0.07 0	ddssS_Sum float64 -3.26 0	sCl_Sum float64 0 15.3	sI_Sum float64 0 3.21	sCH3_Avg float64 0 5.22	ssCH2_Avg float64 -0.2 3.3	dsCH_Avg float64 0 4.6	aaCH_Avg float64 0 4.18	sssCH_Avg float64 -2.29 2.25	tsC_Avg float64 0 4.77	dssC_Avg float64 -0.13 2.85	aasC_Avg float64 0 3.29	ssssC_Avg float64 -4.17 2	sNH3_Avg float64 0 8.69	sNH2_Avg float64 0 11	ssNH2_Avg float64 0 5.81	ssNH_Avg float64 0 6.6	aaNH_Avg float64 0 4.98	tN_Avg float64 0 12.9	dsN_Avg float64 0 7.68	aaN_Avg float64 0 7.44	sssN_Avg float64 0 4.88	sOH_Avg float64 0 19	dO_Avg float64 0 20.3	ssO_Avg float64 0 10.1	aOm_Avg float64 0 16.8	sOm_Avg float64 0 22.7	sF_Avg float64 0 19.4	ssS_Avg float64 0 4.02	aaS_Avg float64 0 3.44	dssS_Avg float64 -0.07 0	ddssS_Avg float64 -3.26 0	sCl_Avg float64 0 8.45	sI_Avg float64 0 3.21	First Zagreb (ZM1) int64 86 316	First Zagreb index by valence vertex degrees (ZM1V) float64 186 1.05k	Second Zagreb (ZM2) int64 101 362	Second Zagreb index by valence vertex degrees (ZM2V) float64 200 854	Polarity (Pol) int64 22 99	Narumi Simple Topological (NST) float64 12.4 40.1	Narumi Harmonic Topological (NHT) float64 1.6 2.16	Narumi Geometric Topological (NGT) float64 1.77 2.23	Total structure connectivity (TSC) float64 0.16 0.28	Wiener (W) int64 435 22.1k	Mean Wiener (MW) float64 3.63 11.3	Xu (Xu) float64 16 52.1	Quadratic (QIndex) int64 9 37	Radial centric (RC) float64 2.31 3.9	Mean Square Distance Balaban (MSDB) float64 0.18 0.3	Superpendentic (SP) float64 8.77 39,600B	Harary (Har) float64 48.5 324	Log of product of row sums (LPRS) float64 63.6 412	Pogliani (Pog) float64 33 144	Schultz Molecular Topological (SMT) int64 2.01k 86.6k	Schultz Molecular Topological by valence vertex degrees (SMTV) float64 3.01k 161k	Mean Distance Degree Deviation (MDDD) float64 9.17 117	Ramification (Ram) int64 5 24	Gutman Molecular Topological (GMT) int64 2.08k 84.2k	Gutman MTI by valence vertex degrees (GMTV) float64 4.44k 290k	Average vertex distance degree (AVDD) float64 54.4 700	Unipolarity (UP) int64 42 503	Centralization (CENT) int64 198 12.6k	Variation (VAR) int64 34 508	Molecular electrotopological variation (MEV) float64 7.04 151	Maximal electrotopological positive variation (MEPV) float64 1.65 7.44	Maximal electrotopological negative variation (MENV) float64 1.08 7.06	Eccentric connectivity (ECCc) int64 243 2.87k	Eccentricity (ECC) int64 110 1.45k	Average eccentricity (AECC) float64 6.88 23	Eccentric (DECC) float64 1.12 3.4	Valence connectivity index chi-0 (vX0) float64 8.55 38.3	Valence connectivity index chi-1 (vX1) float64 5.02 22.6	Valence connectivity index chi-2 (vX2) float64 3.66 18.5	Valence connectivity index chi-3 (vX3) float64 2.57 12.3	Valence connectivity index chi-4 (vX4) float64 1.59 8.59	Valence connectivity index chi-5 (vX5) float64 1 4.98	Average valence connectivity index chi-0 (AvX0) float64 0.5 0.66	Average valence connectivity index chi-1 (AvX1) float64 0.26 0.39	Average valence connectivity index chi-2 (AvX2) float64 0.13 0.25	Average valence connectivity index chi-3 (AvX3) float64 0.07 0.13	Average valence connectivity index chi-4 (AvX4) float64 0.04 0.08	Average valence connectivity index chi-5 (AvX5) float64 0.02 0.05	Quasi Wiener (QW) float64 291 21.9k	First Mohar (FM) float64 -97.4 714	Second Mohar (SM) float64 2.28 11.6	Spanning tree number (STN) int64 1 37.8k	Kier benzene-likeliness index (KBLI) float64 0.79 1.18	Topological charge index of order 1 (TCI1) float64 3 18	Topological charge index of order 2 (TCI2) float64 1.56 8	Topological charge index of order 3 (TCI3) float64 0.53 5.13	Topological charge index of order 4 (TCI4) float64 0.75 4.55	Topological charge index of order 5 (TCI5) float64 0.21 3.06	Topological charge index of order 6 (TCI6) float64 0.16 2.19	Topological charge index of order 7 (TCI7) float64 0.11 1.87	Topological charge index of order 8 (TCI8) float64 0.06 1.41	Topological charge index of order 9 (TCI9) float64 0.02 1.15	Topological charge index of order 10 (TCI10) float64 0 0.91	Mean topological charge index of order 1 (MTCI1) float64 0.13 0.34	Mean topological charge index of order 2 (MTCI2) float64 0.06 0.13	Mean topological charge index of order 3 (MTCI3) float64 0.02 0.09	Mean topological charge index of order 4 (MTCI4) float64 0.03 0.06	Mean topological charge index of order 5 (MTCI5) float64 0.01 0.04	Mean topological charge index of order 6 (MTCI6) float64 0.01 0.03	Mean topological charge index of order 7 (MTCI7) float64 0.01 0.02	Mean topological charge index of order 8 (MTCI8) float64 0 0.02	Mean topological charge index of order 9 (MTCI9) float64 0 0.02	Mean topological charge index of order 10 (MTCI10) float64 0 0.01	Global topological charge (GTC) float64 0.3 0.65	Hyper-distance-path index (HDPI) int64 1.26k 180k	Reciprocal hyper-distance-path index (RHDPI) float64 33.6 155	Square reciprocal distance sum (SRDS) float64 48.5 324	Modified Randic connectivity (MRC) float64 52.7 194	Kier Hall electronegativity (KHE) float64 7.44 40.5	Sum of topological distances between N..N (STD(N N)) int64 0 272	Sum of topological distances between N..O (STD(N O)) int64 0 1.24k	Sum of topological distances between N..S (STD(N S)) int64 0 40	Sum of topological distances between N..F (STD(N F)) int64 0 204	Sum of topological distances between N..Cl (STD(N Cl)) int64 0 64	Sum of topological distances between N..I (STD(N I)) int64 0 29	Sum of topological distances between O..O (STD(O O)) int64 0 1.23k	Sum of topological distances between O..S (STD(O S)) int64 0 133	Sum of topological distances between O..F (STD(O F)) int64 0 314	Sum of topological distances between O..Cl (STD(O Cl)) int64 0 80	Sum of topological distances between O..I (STD(O I)) int64 0 34	Sum of topological distances between S..F (STD(S F)) int64 0 67	Sum of topological distances between S..Cl (STD(S Cl)) int64 0 17	Sum of topological distances between F..F (STD(F F)) int64 0 150	Sum of topological distances between F..I (STD(F I)) int64 0 26	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64 301 20.1k	Wiener-type index from electronegativity weighted distance matrix (Whete) float64 308 20.1k	Wiener-type index from mass weighted distance matrix (Whetm) float64 301 20.1k	Wiener-type index from van der waals weighted distance matrix (Whetv) float64 327 26.2k	Wiener-type index from polarizability weighted distance matrix (Whetp) float64 329 27.9k	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64 1.28 5.51	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64 1.28 5.43	Balaban-type index from mass weighted distance matrix (Jhetm) float64 1.28 5.51	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64 1.04 4.4	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64 0.99 4.21	Topological diameter (TD) int64 9 30	Topological radius (TR) int64 5 15	Petitjean 2D shape (PJ2DS) float64 0.8 1	Balaban distance connectivity index (J) float64 1.12 5.07	Solvation connectivity index chi-0 (SCIX0) float64 11.3 48.1	Solvation connectivity index chi-1 (SCIX1) float64 8.33 29.9	Solvation connectivity index chi-2 (SCIX2) float64 7.55 29.7	Solvation connectivity index chi-3 (SCIX3) float64 6.12 21.7	Solvation connectivity index chi-4 (SCIX4) float64 4.66 16.8	Solvation connectivity index chi-5 (SCIX5) float64 2.92 11.4	Connectivity index chi-0 (CIX0) float64 11 48.1	Connectivity chi-1 [Randic connectivity] (CIX1) float64 7.83 29.3	Connectivity index chi-2 (CIX2) float64 7.06 28.3	Connectivity index chi-3 (CIX3) float64 5.98 20.9	Connectivity index chi-4 (CIX4) float64 4.44 16.3	Connectivity index chi-5 (CIX5) float64 2.92 11.1	Average connectivity index chi-0 (ACIX0) float64 0.68 0.77	Average connectivity index chi-1 (ACIX1) float64 0.42 0.48	Average connectivity index chi-2 (ACIX2) float64 0.26 0.34	Average connectivity index chi-3 (ACIX3) float64 0.16 0.21	Average connectivity index chi-4 (ACIX4) float64 0.1 0.13	Average connectivity index chi-5 (ACIX5) float64 0.06 0.09	reciprocal distance Randic-type index (RDR) float64 2.93 6.15	reciprocal distance square Randic-type index (RDSR) float64 112 707	1-path Kier alpha-modified shape index (KAMS1) float64 11.6 61	2-path Kier alpha-modified shape index (KAMS2) float64 5.01 31.9	3-path Kier alpha-modified shape index (KAMS3) float64 4.56 27	Kier flexibility (KF) float64 3.63 30.9	path/walk 2 - Randic shape index (RSIpw2) float64 0.55 0.62	path/walk 3 - Randic shape index (RSIpw3) float64 0.29 0.39	path/walk 4 - Randic shape index (RSIpw4) float64 0.14 0.22	path/walk 5 - Randic shape index (RSIpw5) float64 0.08 0.13	E-state topological parameter (ETP) float64 33.2 186	Ring Count 5 (RNGCNT5) int64 0 2	Ring Count 6 (RNGCNT6) int64 0 5	Ring Count 7 (RNGCNT7) int64 0 1	Atom Count (ATMCNT) int64 16 63	Bond Count (BNDCNT) int64 18 65	Atoms in Ring System (ATMRNGCNT) int64 0 32	Bonds in Ring System (BNDRNGCNT) int64 0 34	Cyclomatic number (CYCLONUM) int64 0 6	Number of ring systems (NRS) int64 -1 5	Normalized number of ring systems (NNRS) float64 -0.25 1	Ring Fusion degree (RFD) float64 -4 5	Ring perimeter (RNGPERM) int64 0 65	Ring bridge count (RNGBDGE) int64 -32 0	Molecule cyclized degree (MCD) float64 0 0.96	Ring Fusion density (RFDELTA) float64 -2.63 0	Ring complexity index (RCI) float64 -0.05 0.2	Van der Waals surface area (VSA) float64 228 1.28k	MR1 (MR1) float64 -3.5 82.5	MR8 (MR8) float64 209 1.26k	ALOGP1 (ALOGP1) float64 0 231	ALOGP2 (ALOGP2) float64 12.7 154	ALOGP3 (ALOGP3) float64 20.1 379	ALOGP4 (ALOGP4) float64 0 51.1	ALOGP5 (ALOGP5) float64 0 116	ALOGP6 (ALOGP6) float64 0 76.9	ALOGP7 (ALOGP7) float64 0 41	ALOGP9 (ALOGP9) float64 0 53.3	ALOGP10 (ALOGP10) float64 80.5 745	PEOE1 (PEOE1) float64 -0.3 153	PEOE2 (PEOE2) float64 0 145	PEOE3 (PEOE3) float64 0 90.8	PEOE4 (PEOE4) float64 0 108	PEOE5 (PEOE5) float64 -0.88 94.8	PEOE6 (PEOE6) float64 0 120	PEOE7 (PEOE7) float64 14.3 124	PEOE8 (PEOE8) float64 1.96 677	PEOE9 (PEOE9) float64 23.2 351	PEOE10 (PEOE10) float64 0 91.2	PEOE11 (PEOE11) float64 -5.82 19.4	PEOE12 (PEOE12) float64 -6.11 64.3	PEOE13 (PEOE13) float64 -6.11 16.4	PEOE14 (PEOE14) float64 -1.27 61.7	canvasUID int64 6 1.54k	molt5 stringlengths 160 703
S1(=O)C[C@@H](Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1	BACE_6	1	null	8.69897	585.59772	3.8615	2	3	10	39	4	4	3	108.37	122.806	134.4534	58.533001	1	1	0	1	1	0	0	1	1	0	1	1	0	0	0	0	0	0	1	1	1	0	0	1	0	0	1	0	0	0	3	4	0	6	4	0	0	6	3	0	1	1	0	0	0	0	0	0	1	1	1	0	0	7	0	0	1	0	0	0	14.8369	8.7073	0	21.8522	0.0975	0	0	7.5258	-9.0024	0	8.6568	4.9267	0	0	0	0	0	0	17.371599	17.423401	6.0281	0	0	108.9531	0	0	-0.0728	0	0	0	4.9456	2.1768	0	3.642	0.0244	0	0	1.2543	-3.0008	0	8.6568	4.9267	0	0	0	0	0	0	17.371599	17.423401	6.0281	0	0	15.5647	0	0	-0.0728	0	0	0	208	711.1322	240	533.63635	64	24.561384	1.66548	1.877196	0.201778	5,466	7.376518	35.174217	29	3.048008	0.222128	5,396,156.5	170.67888	219.08217	91.833336	22,377	43,078.547	46.844181	17	22,343	78,503.094	280.30768	201	3,093	183	98.56295	6.421279	7.063417	1,093	534	13.692307	2.34714	21.666092	12.364325	11.026348	6.812863	4.707976	2.848958	0.555541	0.301569	0.175021	0.093327	0.051736	0.030967	4,673.3335	203.00259	6.388893	216	0.904707	14	5.555556	4.375	2.808889	1.888889	1.408163	0.921875	0.752582	0.58125	0.475156	0.341463	0.088183	0.068359	0.044586	0.032015	0.022352	0.015113	0.015359	0.011625	0.009899	0.639055	29,825	93.368645	170.67888	122.19263	25.611111	9	35	11	113	0	0	20	12	163	0	0	67	0	90	0	4,549.5459	4,628.4912	4,541.0288	6,221.2271	6,620.6465	1.92539	1.89039	1.92801	1.445226	1.370816	17	9	0.888889	1.607794	29.624809	18.554152	20.107021	13.8034	11.496301	7.677988	29.336134	17.857229	19.318733	13.098281	10.609674	6.93095	0.752209	0.435542	0.306647	0.179429	0.11659	0.075336	4.496443	377.85287	33.588669	13.16335	12.077179	11.336907	0.617063	0.329498	0.161168	0.083615	122.50926	0	3	0	39	41	18	18	3	3	1	1	33	-15	0.461538	-1.666667	0.166667	658.26862	1.780932	656.48773	57.895443	73.423126	69.821556	9.751966	116.0496	15.429726	0	17.775217	298.12201	28.171394	12.853045	34.672932	108.11083	0	56.657166	35.376312	179.5428	132.09418	33.514153	0	8.188327	0.980913	28.106575	6	"{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amin(...TRUNCATED)
Ic1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1	BACE_18	1	null	8.30103	678.57159	5.0508	3	3	14	41	2	2	3	86.25	100.456	164.9727	75.331001	1	1	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	1	1	0	0	0	1	0	0	0	0	0	1	3	7	0	10	2	0	2	8	0	0	0	1	1	0	0	0	0	1	1	2	0	0	0	2	0	0	0	0	0	1	13.9443	18.7146	0	33.977001	1.9167	0	2.6144	14.0235	0	0	0	4.8678	5.8205	0	0	0	0	4.2623	17.515301	36.292301	0	0	0	35.062302	0	0	0	0	0	3.2126	4.6481	2.6735	0	3.3977	0.9583	0	1.3072	1.7529	0	0	0	4.8678	5.8205	0	0	0	0	4.2623	17.515301	18.146099	0	0	0	17.531099	0	0	0	0	0	3.2126	202	544.02417	229	494.62222	61	27.451756	1.79562	1.953368	0.19086	6,248	7.619512	36.695354	22	3.205385	0.213891	91,231.914	178.32666	233.623	88.900002	25,670	41,011.266	53.628792	13	25,845	64,941.422	304.78049	204	4,132	218	60.510242	6.458392	2.393185	1,185	576	14.04878	2.005949	23.800117	14.001247	10.367459	6.696888	4.841644	2.757104	0.580491	0.32561	0.178749	0.09567	0.055019	0.031331	5,647	233.61186	5.807194	216	0.976831	10	4	3.375	2.408889	1.430556	1.141225	0.805556	0.723608	0.405	0.430058	0.232558	0.068966	0.055328	0.038853	0.022707	0.017832	0.012393	0.011306	0.00675	0.007415	0.466693	33,886	95.021629	178.32666	136.03674	22.74	20	47	0	52	0	29	20	0	54	0	34	0	0	4	26	5,279.5757	5,321.0933	5,276.8501	6,612.9336	6,977.5029	1.917993	1.906988	1.918652	1.542669	1.464665	18	9	1	1.627363	31.440582	20.452984	18.791964	14.121446	11.959086	7.794529	29.940582	19.586958	17.567219	13.334879	11.152901	7.264199	0.730258	0.455511	0.302883	0.190498	0.126738	0.082548	4.850567	388.81418	36.409767	18.800285	16.181528	16.695463	0.570499	0.322048	0.176557	0.095785	100.45333	0	3	0	41	43	18	18	3	3	1	1	33	-15	0.439024	-1.666667	0.166667	751.88898	1.780932	750.10803	80.106438	102.43847	94.147575	0	12.653861	9.598063	0	35.550434	417.3941	18.41943	35.876671	43.034393	0	0	37.771442	124.27273	246.85565	162.40877	35.014828	0	23.571255	0	24.663788	18	"{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen (...TRUNCATED)
Clc1cc2CC([NH+]=C(N[C@@H](C[C@H]3[C@H](SC=C3c3cn[nH]c3)CCC)C(=O)[O-])c2cc1)(C)C	BACE_27	1	null	8.09691	473.0307	1.6334	2	2	8	32	3	3	4	120.11	70.862	126.9552	55.389	1	1	1	1	1	0	1	1	1	0	0	0	1	1	0	0	1	0	0	0	0	1	1	0	1	0	0	0	1	0	3	4	1	5	3	0	3	4	1	0	0	0	1	1	0	0	1	0	0	0	0	1	1	0	1	0	0	0	1	0	15.0366	11.6751	3.985	17.836901	4.5368	0	5.4415	9.6577	1.9987	0	0	0	6.2035	4.693	0	0	5.8535	0	0	0	0	15.7977	21.3039	0	3.4037	0	0	0	8.104	0	5.0122	2.9188	3.985	3.5674	1.5123	0	1.8138	2.4144	1.9987	0	0	0	6.2035	4.693	0	0	5.8535	0	0	0	0	15.7977	21.3039	0	3.4037	0	0	0	8.104	0	172	374.04938	203	384.11111	50	22.769625	1.873171	2.037148	0.209567	2,832	5.709677	29.264101	25	2.671766	0.204197	1,879.6489	133.71092	165.09378	68.333336	12,167	17,775	26.0625	12	12,599	26,397.814	177	122	1,760	120	32.771416	5.265493	2.766773	712	332	10.375	1.414063	18.574503	11.031492	9.243664	6.147936	4.394924	3.115234	0.580453	0.315185	0.181248	0.093151	0.052951	0.02858	2,386.5144	185.75703	4.53591	875	0.945556	8	4	2.597222	2.258889	1.618333	1.133923	0.671025	0.570177	0.326574	0.228238	0.228571	0.078431	0.051944	0.042621	0.029424	0.020249	0.013157	0.012959	0.008164	0.007608	0.485521	11,674	76.887886	133.71092	102.28045	16.361111	35	48	22	0	38	0	2	12	0	18	0	0	11	0	0	2,434.3867	2,471.2996	2,434.2185	2,911.5293	3,011.1948	1.710112	1.687252	1.710134	1.428128	1.379418	13	7	0.857143	1.478164	23.733658	16.012789	15.607664	12.303736	9.845317	8.636234	22.880104	15.269989	14.648552	11.352715	8.958129	6.833764	0.715003	0.436285	0.287227	0.172011	0.107929	0.069028	4.088106	304.8205	26.031229	11.34404	11.055537	9.228103	0.588356	0.333205	0.187744	0.116195	71.361115	2	2	0	32	35	20	22	4	2	0.5	2	42	-20	0.625	-2	0.1	553.42596	30.381344	523.04462	81.960594	27.267641	104.25113	24.498634	7.361351	1.91697	0	0	306.16962	43.075066	7.861385	12.023616	11.530024	17.065081	41.662163	38.247776	263.44748	84.3097	10.035862	4.784509	0	7.05139	12.331894	27	"{'generated_text': 'The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a prot(...TRUNCATED)
s1c2OC(C[C@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc3ccccc3)c2cc1CC(C)(C)C)(C)C	BACE_30	1	null	8.070581	459.66449	2.9308	3	3	9	32	3	3	3	103.41	67.667	128.53439	58.091	1	1	0	1	1	0	1	1	1	0	0	1	1	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	6	4	0	6	3	0	1	4	2	0	0	1	1	0	0	0	0	0	1	1	1	0	0	0	0	1	0	0	0	0	29.8151	12.1563	0	24.285	5.3199	0	1.5387	12.0226	3.6601	0	0	5.5346	5.9932	0	0	0	0	0	17.821699	16.433701	9.7904	0	0	0	0	3.4391	0	0	0	0	4.9692	3.0391	0	4.0475	1.7733	0	1.5387	3.0057	1.8301	0	0	5.5346	5.9932	0	0	0	0	0	17.821699	16.433701	9.7904	0	0	0	0	3.4391	0	0	0	0	168	337.44446	190	330.33334	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	18,230.334	33.140625	12	13,073	25,342.666	195.25	139	1,800	130	29.291988	5.011321	1.985005	790	380	11.875	1.585938	20.273888	11.558077	10.900812	5.774156	4.292751	2.789515	0.633559	0.339943	0.218016	0.10311	0.058805	0.032436	2,716.2012	143.02939	5.335388	174	1.01983	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	96.35997	16.944445	4	26	12	0	0	0	22	19	0	0	0	0	0	0	0	2,715.4465	2,751.071	2,715.79	3,317.4595	3,444.0078	1.824878	1.800018	1.824641	1.490184	1.435235	15	8	0.875	1.588594	23.871851	15.324683	16.211407	10.612782	9.329672	7.187173	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	27.093573	11.490197	13.255585	9.728453	0.596317	0.294133	0.161869	0.098628	67.666664	1	2	0	32	34	15	16	3	2	0.666667	1.5	30	-14	0.46875	-1.866667	0.133333	634.66779	1.780932	632.88684	91.254509	55.979671	68.80648	9.751966	5.29251	0	1.444944	3.863877	398.2738	28.171394	24.717337	0	0	15.935058	73.817162	32.902988	290.45605	95.216072	32.619434	7.98017	8.188327	0	24.663788	30	"{'generated_text': 'The molecule is an organic cation that is the conjugate acid of eribulin, obtai(...TRUNCATED)
S(=O)(=O)(N(c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C	BACE_44	1	null	7.823909	607.78333	3.566	4	4	13	43	3	4	4	140.8	101.751	165.8943	76.735001	1	1	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	1	1	0	0	0	0	0	0	0	1	0	0	2	7	0	14	4	0	2	4	0	0	0	1	2	0	0	0	0	1	1	4	0	0	0	0	0	0	0	1	0	0	8.2151	21.8307	0	50.387402	6.279	0	3.1019	8.2217	0	0	0	5.0759	12.453	0	0	0	0	2.8667	18.104401	69.942902	0	0	0	0	0	0	0	-2.9579	0	0	4.1075	3.1187	0	3.5991	1.5697	0	1.551	2.0554	0	0	0	5.0759	6.2265	0	0	0	0	2.8667	18.104401	17.485701	0	0	0	0	0	0	0	-2.9579	0	0	218	523.02368	249	450.76923	65	30.106562	1.876364	2.01406	0.182251	7,182	7.953488	38.255585	26	3.33347	0.214497	11,449.402	192.44147	249.01813	91.666664	30,401	46,003.691	56.37534	13	31,618	71,842.922	334.04651	228	4,560	266	60.686695	6.523055	5.469217	1,392	658	15.302325	2.36993	25.153931	15.611917	12.024163	8.237949	5.832761	3.083833	0.584975	0.33939	0.19086	0.106986	0.060758	0.032461	6,484.6665	379.86368	6.771066	1,296	1.018169	9	4.666667	3.3125	2.475555	1.666667	1.278367	0.638889	0.645755	0.518125	0.404959	0.195652	0.074074	0.050962	0.036949	0.022831	0.018262	0.010141	0.010945	0.008357	0.006532	0.428173	41,107	102.12713	192.44147	137.103	23.277779	40	134	30	0	0	0	84	30	0	0	0	0	0	0	0	5,980.0386	6,102.2954	5,981.0884	7,888.0635	8,253.3809	1.608089	1.578693	1.607805	1.224504	1.168814	20	10	1	1.344538	31.071415	21.507549	20.288088	15.280052	12.577081	7.997184	30.821415	20.613213	18.938408	14.54435	11.710953	7.388035	0.716777	0.448113	0.30061	0.188888	0.121989	0.077769	5.078906	424.75787	36.338017	18.152552	16.248615	15.340179	0.579125	0.325155	0.171019	0.094738	101.30556	0	4	0	43	46	24	24	4	4	1	1	44	-20	0.55814	-1.666667	0.166667	772.26886	1.780932	770.48792	69.868912	136.98862	138.26758	0	4.126243	9.368727	0	0	413.6488	18.41943	42.655674	6.779002	33.795429	-0.87756	90.568062	68.915016	232.08513	192.38336	38.471451	0.55013	15.87979	7.98017	24.663788	44	"{'generated_text': 'The molecule is an ammonium ion resulting from the protonation of the nitrogen (...TRUNCATED)
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)CF	BACE_49	1	null	7.721246	439.33881	3.0047	5	1	5	31	2	2	3	113.39	102.002	96.512703	43.195999	0	1	0	1	1	1	1	1	1	0	1	0	1	0	1	1	1	0	0	1	1	0	0	1	0	0	0	0	0	0	0	2	0	6	1	1	2	5	2	0	1	0	1	0	1	1	1	0	0	1	1	0	0	5	0	0	0	0	0	0	0	0.1402	0	13.9353	-1.5078	2.4531	0.0075	2.9293	-5.6711	0	8.2389	0	3.9707	0	9.8199	5.2763	4.9201	0	0	14.4999	6.19	0	0	81.532799	0	0	0	0	0	0	0	0.0701	0	2.3226	-1.5078	2.4531	0.0037	0.5859	-2.8355	0	8.2389	0	3.9707	0	9.8199	5.2763	4.9201	0	0	14.4999	6.19	0	0	16.306601	0	0	0	0	0	0	164	648	193	531	53	20.572401	1.754717	1.94182	0.220474	2,746	5.905376	28.830564	23	2.945659	0.223346	13,891.513	126.05695	159.83772	74	11,416	24,856	29.843912	12	11,427	53,541	177.16129	124	1,648	160	79.62281	6.526033	6.134384	762	367	11.83871	1.735692	15.580976	8.699864	6.660153	4.547251	3.035291	1.730873	0.502612	0.263632	0.135921	0.073343	0.038421	0.019448	2,227.6667	120.97231	4.666935	216	0.790897	10	4.666667	2.8125	2.755556	1.673611	0.915918	0.638889	0.381708	0.254375	0.268238	0.30303	0.095238	0.053066	0.052991	0.031578	0.020816	0.016382	0.011928	0.008772	0.010317	0.593802	12,159	73.098511	126.05695	94.90403	20.5	72	63	0	203	0	0	9	0	65	0	0	0	0	50	0	2,193.8215	2,198.6907	2,188.9758	2,953.0376	3,190.2676	2.071145	2.067227	2.074505	1.578102	1.472799	15	8	0.875	1.661374	22.81119	14.574666	14.192892	11.093265	8.794192	6.48484	22.81119	14.574666	14.192892	11.093265	8.794192	6.48484	0.735845	0.441657	0.289651	0.178924	0.111319	0.072863	3.928129	282.27893	25.331141	10.318616	8.208584	8.431687	0.59776	0.348188	0.177163	0.105149	102	0	3	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	17.775217	138.09689	9.751966	30.791382	61.463577	72.33786	0	0	42.899986	44.61676	98.912621	59.842434	0.980913	9.75903	7.691464	1.721394	49	"{'generated_text': 'The molecule is a pyrrolidinecarboxamide that is pyrrolidin-2-ylmethanol in whi(...TRUNCATED)
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C	BACE_50	1	null	7.721246	581.74597	2.2054	4	4	12	41	2	3	4	132.96001	94.918999	161.43871	73.615997	1	1	0	1	1	0	1	1	0	0	0	1	1	0	0	0	0	1	1	1	1	0	0	0	0	0	0	1	0	0	3	7	0	11	2	0	1	7	0	0	0	1	2	0	0	0	0	1	1	3	1	0	0	0	0	0	0	1	0	0	12.5416	17.776199	0	42.6353	2.5488	0	1.2876	17.481899	0	0	0	5.0775	12.4185	0	0	0	0	3.3339	17.9412	53.0765	8.0947	0	0	0	0	0	0	-2.6261	0	0	4.1805	2.5395	0	3.8759	1.2744	0	1.2876	2.4974	0	0	0	5.0775	6.2093	0	0	0	0	3.3339	17.9412	17.6922	8.0947	0	0	0	0	0	0	-2.6261	0	0	210	511.02368	244	437.92307	69	28.720268	1.870722	2.014748	0.186597	6,076	7.409756	36.530075	26	3.108455	0.208554	11,466.613	183.23378	232.53113	87.666664	25,664	39,437.691	49.960739	13	26,549	62,454	296.39026	203	3,829	241	53.875206	6.678812	5.248157	1,182	559	13.634147	2.099941	24.267178	14.652167	11.131832	8.115047	5.641141	3.647381	0.591882	0.333004	0.182489	0.104039	0.058156	0.033462	5,234.0649	321.0452	5.822793	1,476	0.999011	9	4.888889	3.0625	2.757778	1.823056	1.220408	0.678005	0.618284	0.525	0.350681	0.204545	0.080146	0.044384	0.042427	0.028047	0.018776	0.010762	0.01066	0.008468	0.005566	0.448215	32,284	98.553841	183.23378	131.71451	22.277779	36	134	22	0	0	0	92	32	0	0	0	0	0	0	0	4,968.7979	5,077.5737	4,969.6011	6,485.0562	6,748.7671	1.693511	1.659141	1.693243	1.310186	1.258708	17	9	0.888889	1.39276	29.657202	20.532991	19.052292	15.748144	12.186028	8.852685	29.407202	19.711878	17.70533	14.614219	11.407772	8.161791	0.717249	0.447997	0.290251	0.187362	0.117606	0.074879	4.846913	407.59274	34.374638	16.70702	12.428161	14.007262	0.576858	0.337882	0.175394	0.099947	94.472221	0	3	1	41	44	23	24	4	3	0.75	1.333333	45	-21	0.560976	-1.826087	0.130435	736.8833	1.780932	735.10236	79.704651	111.24863	119.12807	9.751966	10.296313	14.433915	0	0	392.31976	28.171394	24.717337	6.779002	33.175568	0	70.365707	58.851883	226.26543	214.09293	33.920502	0	15.87979	0	24.663788	50	"{'generated_text': 'The molecule is an organic cation obtained by protonation of the secondary amin(...TRUNCATED)
S(=O)(=O)(N(C)c1cc(cc(c1)COC(=O)[C@]([NH3+])(Cc1ccccc1)C)C(=O)N[C@H](C)c1ccc(F)cc1)C	BACE_59	1	null	7.568636	542.64209	2.4816	4	2	11	38	2	3	3	128.8	98.835999	142.064	66.891998	1	1	0	1	1	0	1	1	1	1	0	0	1	0	0	0	0	1	0	1	1	0	0	1	0	0	0	1	0	0	4	2	0	12	1	0	2	6	1	1	0	0	1	0	0	0	0	1	0	4	1	0	0	1	0	0	0	1	0	0	15.7475	3.8819	0	40.928101	1.0891	0	1.9476	10.9122	0.569	8.1254	0	0	5.338	0	0	0	0	2.94	0	66.806	8.6927	0	0	16.400101	0	0	0	-2.8521	0	0	3.9369	1.941	0	3.4107	1.0891	0	0.9738	1.8187	0.569	8.1254	0	0	5.338	0	0	0	0	2.94	0	16.7015	8.6927	0	0	16.400101	0	0	0	-2.8521	0	0	196	547.02368	224	448.76923	59	24.849066	1.740458	1.92307	0.200606	5,116	7.277383	34.609627	25	3.241643	0.222462	276,009.34	161.65157	211.81717	82.666664	21,204	35,734.461	46.592796	14	21,474	60,623.23	269.26315	186	3,164	206	62.545044	6.110834	5.329699	1,128	544	14.315789	2.085873	22.200399	12.64455	10.40158	6.559612	3.996896	2.169913	0.584221	0.316114	0.179338	0.096465	0.051242	0.026789	4,521	201.42316	5.836784	216	0.948341	11.5	5.555556	2.75	2.506667	1.944444	1.058776	0.892361	0.755858	0.49125	0.421182	0.2875	0.095785	0.04661	0.04642	0.034113	0.018255	0.016837	0.014261	0.008772	0.008258	0.568554	27,016	88.574699	161.65157	120.67754	21.777779	22	86	16	32	0	0	64	22	60	0	0	12	0	0	0	4,041.8765	4,146.4854	4,041.3591	5,600.2935	5,843.0083	2.008877	1.961451	2.008924	1.454119	1.392853	19	10	0.9	1.592108	28.337212	18.652214	19.044037	14.046727	9.810255	6.476778	28.087212	17.757875	17.633352	13.245863	9.38866	6.180843	0.739137	0.443947	0.304023	0.194792	0.120367	0.076307	4.588014	354.84567	32.949444	14.55782	13.320426	12.62295	0.600971	0.330915	0.148807	0.082994	98.388885	0	3	0	38	40	18	18	3	3	1	1	33	-15	0.473684	-1.666667	0.166667	660.04736	7.06141	652.98596	66.027107	97.65374	132.7561	9.751966	10.296313	10.364537	0	17.775217	315.42239	16.813375	35.876671	24.554218	33.175568	0	60.059982	61.144478	187.55385	177.41129	15.946196	-5.536391	7.691464	0	45.356674	59	"{'generated_text': 'The molecule is an organic cation obtained by protonation of the piperidine nit(...TRUNCATED)
"S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[(...TRUNCATED)	BACE_65	1	null	7.431799	879.87891	2.0102	7	5	19	62	4	5	4	271.88	186.754	213.1469	97.474998	1	1	0	1	1	0	1	1	0	0	0	0	1	0	0	0	0	1	1	1	1	1	1	1	0	0	0	1	0	0	5	2	0	14	5	0	6	10	0	0	0	0	4	0	0	0	0	1	1	6	1	2	2	2	0	0	0	1	0	0	19.7423	2.3222	0	39.661098	2.6457	0	-0.8088	8.004	0	0	0	0	20.451099	0	0	0	0	2.7532	17.5021	105.5227	8.4831	26.471201	36.288898	34.407799	0	0	0	-3.1455	0	0	3.9485	1.1611	0	2.8329	0.5291	0	-0.1348	0.8004	0	0	0	0	5.1128	0	0	0	0	2.7532	17.5021	17.587099	8.4831	13.2356	18.1444	17.203899	0	0	0	-3.1455	0	0	316	1,048.0237	362	853.76923	99	40.111855	1.718245	1.909737	0.157893	18,909	9.999471	50.612453	37	3.588015	0.184878	44,200,000,000	323.77893	396.41901	140.16667	77,824	146,328.39	100.64516	24	79,245	278,510.38	609.96771	407	12,584	442	149.83617	6.946823	5.685912	2,379	1,151	18.564516	2.693548	34.232063	19.402441	15.261959	9.770432	6.083947	3.398141	0.55213	0.298499	0.164107	0.088022	0.045066	0.023598	17,397	714.03088	8.164151	1,296	0.895497	18	7.777778	5.125	4.391111	3.055556	2.041633	1.640625	1.405896	1.154375	0.80553	0.276923	0.083632	0.051768	0.043476	0.028826	0.018904	0.014266	0.012225	0.009701	0.006944	0.539721	131,677	154.79579	323.77893	194.08975	38.027779	80	545	38	110	0	0	731	133	314	0	0	26	0	4	0	15,727.662	15,917.565	15,726.651	21,363.066	22,604.975	1.758737	1.739781	1.758728	1.303087	1.231955	24	12	1	1.47346	46.300949	29.907211	29.731026	21.703522	16.764826	11.399821	46.050949	29.012875	28.320341	20.902658	16.343231	11.108301	0.742757	0.446352	0.30452	0.188312	0.121061	0.077141	6.082742	706.97272	54.98291	25.664568	21.920927	22.759882	0.596237	0.331142	0.163283	0.089926	182.30556	0	4	0	62	65	24	24	4	4	1	1	44	-20	0.387097	-1.666667	0.166667	1,006.6259	50.27346	956.35236	140.40811	136.98862	232.4072	9.751966	12.076447	25.794264	0	35.550434	413.6488	112.5406	71.753342	62.408741	33.175568	0	63.511436	67.740059	253.8598	250.37076	51.733955	0	39.531593	0	0	65	"{'generated_text': \"The molecule is a cyclosporin carboxylic acid anion obtained by deprotonation (...TRUNCATED)
"O=C(N[C@H](C(=O)[O-])C)[C@@H]1CCC[C@H]1[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+](...TRUNCATED)	BACE_66	1	null	7.408936	641.73358	-3.6	6	7	19	45	8	8	1	287.62	135.49899	151.9334	62.721001	1	1	0	0	1	0	1	0	0	1	1	0	1	0	0	0	0	0	1	1	0	1	1	0	0	0	0	0	0	0	5	7	0	0	10	0	7	0	0	1	1	0	4	0	0	0	0	0	1	5	0	2	2	0	0	0	0	0	0	0	23.146799	15.7141	0	0	10.9676	0	4.2114	0	0	7.8404	9.6538	0	22.939301	0	0	0	0	0	18.9139	91.920601	0	28.5021	38.608601	0	0	0	0	0	0	0	4.6294	2.2449	0	0	1.0968	0	0.6016	0	0	7.8404	9.6538	0	5.7348	0	0	0	0	0	18.9139	18.3841	0	14.251	19.3043	0	0	0	0	0	0	0	214	661	240	536	66	26.301027	1.597633	1.794035	0.194991	8,001	8.081819	39.421257	20	3.360957	0.208131	490,000,000	203.06421	263.35599	103	30,992	57,361	60.124443	17	29,460	100,382	355.60001	246	4,932	279	104.57421	6.478116	3.118407	1,407	719	15.977777	2.291358	26.629156	15.266997	12.555281	7.875314	4.905499	3.558913	0.591759	0.339267	0.202505	0.11092	0.062095	0.037072	7,864.7998	0	7.329053	5	1.0178	12.5	6.222222	3.430556	3.21	2.08	1.480726	1.350765	0.951389	0.590617	0.601983	0.277778	0.100358	0.051978	0.043378	0.025679	0.018281	0.017098	0.012518	0.008091	0.009406	0.55516	46,457	104.10809	203.06421	133.06541	29	109	512	0	0	0	0	491	0	0	0	0	0	0	0	0	7,326.9287	7,335.5049	7,328.3481	9,498.459	10,072.631	3.3529	3.348899	3.352253	2.592879	2.445577	21	11	0.909091	3.082532	34.593128	20.846928	19.826586	13.760352	9.611869	7.843159	34.593128	20.846928	19.826586	13.760352	9.611869	7.457076	0.768736	0.463265	0.319784	0.193808	0.121669	0.081946	4.817453	429.45563	43.022221	21.164412	17.818182	20.234222	0.586058	0.316089	0.152172	0.088669	131.5	1	0	0	45	45	5	5	1	1	1	1	9	-4	0.111111	-1.6	0.2	903.09198	57.334869	845.75714	176.36076	16.638498	282.7525	0	0	0	0	0	427.34024	109.85004	116.10273	13.558003	0	0	45.672256	23.597134	386.02173	51.712654	71.172615	8.300141	32.128838	7.98017	36.995682	66	"{'generated_text': 'The molecule is a peptide anion obtained from the deprotonation of the two carb(...TRUNCATED)

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MoleculeNet Benchmark (website)

MoleculeNet is a benchmark specially designed for testing machine learning methods of molecular properties. As we aim to facilitate the development of molecular machine learning method, this work curates a number of dataset collections, creates a suite of software that implements many known featurizations and previously proposed algorithms. All methods and datasets are integrated as parts of the open source DeepChem package(MIT license).

MoleculeNet is built upon multiple public databases. The full collection currently includes over 700,000 compounds tested on a range of different properties. We test the performances of various machine learning models with different featurizations on the datasets(detailed descriptions here), with all results reported in AUC-ROC, AUC-PRC, RMSE and MAE scores.

For users, please cite: Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S. Pappu, Karl Leswing, Vijay Pande, MoleculeNet: A Benchmark for Molecular Machine Learning, arXiv preprint, arXiv: 1703.00564, 2017.

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8.34 MB

Number of rows:

24,273