moleculenet-benchmark

smiles string	CID string	Class int64	Unnamed: 3 null	pIC50 float64	MW float64	AlogP float64	HBA int64	HBD int64	RB int64	HeavyAtomCount int64	ChiralCenterCount int64	ChiralCenterCountAllPossible int64	RingCount int64	PSA float64	Estate float64	MR float64	Polar float64	sCH3_Key int64	ssCH2_Key int64	aaCH_Key int64	sssCH_Key int64	dssC_Key int64	aasC_Key int64	aaaC_Key int64	ssssC_Key int64	sNH2_Key int64	ssNH2_Key int64	ssNH_Key int64	aaN_Key int64	sssN_Key int64	aasN_Key int64	sOH_Key int64	dO_Key int64	ssO_Key int64	sF_Key int64	dssS_Key int64	ddssS_Key int64	sCH3_Cnt int64	ssCH2_Cnt int64	aaCH_Cnt int64	sssCH_Cnt int64	dssC_Cnt int64	aasC_Cnt int64	aaaC_Cnt int64	ssssC_Cnt int64	sNH2_Cnt int64	ssNH2_Cnt int64	ssNH_Cnt int64	aaN_Cnt int64	sssN_Cnt int64	aasN_Cnt int64	sOH_Cnt int64	dO_Cnt int64	ssO_Cnt int64	sF_Cnt int64	dssS_Cnt int64	ddssS_Cnt int64	sCH3_Sum float64	ssCH2_Sum float64	aaCH_Sum float64	sssCH_Sum float64	dssC_Sum float64	aasC_Sum float64	aaaC_Sum float64	ssssC_Sum float64	sNH2_Sum float64	ssNH2_Sum float64	ssNH_Sum float64	aaN_Sum float64	sssN_Sum float64	aasN_Sum float64	sOH_Sum float64	dO_Sum float64	ssO_Sum float64	sF_Sum float64	dssS_Sum float64	ddssS_Sum float64	sCH3_Avg float64	ssCH2_Avg float64	aaCH_Avg float64	sssCH_Avg float64	dssC_Avg float64	aasC_Avg float64	aaaC_Avg float64	ssssC_Avg float64	sNH2_Avg float64	ssNH2_Avg float64	ssNH_Avg float64	aaN_Avg float64	sssN_Avg float64	aasN_Avg float64	sOH_Avg float64	dO_Avg float64	ssO_Avg float64	sF_Avg float64	dssS_Avg float64	ddssS_Avg float64	First Zagreb (ZM1) int64	First Zagreb index by valence vertex degrees (ZM1V) float64	Second Zagreb (ZM2) int64	Second Zagreb index by valence vertex degrees (ZM2V) float64	Polarity (Pol) int64	Narumi Simple Topological (NST) float64	Narumi Harmonic Topological (NHT) float64	Narumi Geometric Topological (NGT) float64	Total structure connectivity (TSC) float64	Wiener (W) int64	Mean Wiener (MW) float64	Xu (Xu) float64	Quadratic (QIndex) int64	Radial centric (RC) float64	Mean Square Distance Balaban (MSDB) float64	Superpendentic (SP) float64	Harary (Har) float64	Log of product of row sums (LPRS) float64	Pogliani (Pog) float64	Schultz Molecular Topological (SMT) int64	Schultz Molecular Topological by valence vertex degrees (SMTV) float64	Mean Distance Degree Deviation (MDDD) float64	Ramification (Ram) int64	Gutman Molecular Topological (GMT) int64	Gutman MTI by valence vertex degrees (GMTV) float64	Average vertex distance degree (AVDD) float64	Unipolarity (UP) int64	Centralization (CENT) int64	Variation (VAR) int64	Molecular electrotopological variation (MEV) float64	Maximal electrotopological positive variation (MEPV) float64	Maximal electrotopological negative variation (MENV) float64	Eccentric connectivity (ECCc) int64	Eccentricity (ECC) int64	Average eccentricity (AECC) float64	Eccentric (DECC) float64	Valence connectivity index chi-0 (vX0) float64	Valence connectivity index chi-1 (vX1) float64	Valence connectivity index chi-2 (vX2) float64	Valence connectivity index chi-3 (vX3) float64	Valence connectivity index chi-4 (vX4) float64	Valence connectivity index chi-5 (vX5) float64	Average valence connectivity index chi-0 (AvX0) float64	Average valence connectivity index chi-1 (AvX1) float64	Average valence connectivity index chi-2 (AvX2) float64	Average valence connectivity index chi-3 (AvX3) float64	Average valence connectivity index chi-4 (AvX4) float64	Average valence connectivity index chi-5 (AvX5) float64	Quasi Wiener (QW) float64	First Mohar (FM) float64	Second Mohar (SM) float64	Spanning tree number (STN) int64	Kier benzene-likeliness index (KBLI) float64	Topological charge index of order 1 (TCI1) float64	Topological charge index of order 2 (TCI2) float64	Topological charge index of order 3 (TCI3) float64	Topological charge index of order 4 (TCI4) float64	Topological charge index of order 5 (TCI5) float64	Topological charge index of order 6 (TCI6) float64	Topological charge index of order 7 (TCI7) float64	Topological charge index of order 8 (TCI8) float64	Topological charge index of order 9 (TCI9) float64	Topological charge index of order 10 (TCI10) float64	Mean topological charge index of order 1 (MTCI1) float64	Mean topological charge index of order 2 (MTCI2) float64	Mean topological charge index of order 3 (MTCI3) float64	Mean topological charge index of order 4 (MTCI4) float64	Mean topological charge index of order 5 (MTCI5) float64	Mean topological charge index of order 6 (MTCI6) float64	Mean topological charge index of order 7 (MTCI7) float64	Mean topological charge index of order 8 (MTCI8) float64	Mean topological charge index of order 9 (MTCI9) float64	Mean topological charge index of order 10 (MTCI10) float64	Global topological charge (GTC) float64	Hyper-distance-path index (HDPI) int64	Reciprocal hyper-distance-path index (RHDPI) float64	Square reciprocal distance sum (SRDS) float64	Modified Randic connectivity (MRC) float64	Kier Hall electronegativity (KHE) float64	Sum of topological distances between N..N (STD(N N)) int64	Sum of topological distances between N..O (STD(N O)) int64	Sum of topological distances between N..S (STD(N S)) int64	Sum of topological distances between N..F (STD(N F)) int64	Sum of topological distances between O..O (STD(O O)) int64	Sum of topological distances between O..S (STD(O S)) int64	Sum of topological distances between O..F (STD(O F)) int64	Sum of topological distances between S..F (STD(S F)) int64	Sum of topological distances between F..F (STD(F F)) int64	Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ) float64	Wiener-type index from electronegativity weighted distance matrix (Whete) float64	Wiener-type index from mass weighted distance matrix (Whetm) float64	Wiener-type index from van der waals weighted distance matrix (Whetv) float64	Wiener-type index from polarizability weighted distance matrix (Whetp) float64	Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ) float64	Balaban-type index from electronegativity weighted distance matrix (Jhete) float64	Balaban-type index from mass weighted distance matrix (Jhetm) float64	Balaban-type index from van der waals weighted distance matrix (Jhetv) float64	Balaban-type index from polarizability weighted distance matrix (Jhetp) float64	Topological diameter (TD) int64	Topological radius (TR) int64	Petitjean 2D shape (PJ2DS) float64	Balaban distance connectivity index (J) float64	Solvation connectivity index chi-0 (SCIX0) float64	Solvation connectivity index chi-1 (SCIX1) float64	Solvation connectivity index chi-2 (SCIX2) float64	Solvation connectivity index chi-3 (SCIX3) float64	Solvation connectivity index chi-4 (SCIX4) float64	Solvation connectivity index chi-5 (SCIX5) float64	Connectivity index chi-0 (CIX0) float64	Connectivity chi-1 [Randic connectivity] (CIX1) float64	Connectivity index chi-2 (CIX2) float64	Connectivity index chi-3 (CIX3) float64	Connectivity index chi-4 (CIX4) float64	Connectivity index chi-5 (CIX5) float64	Average connectivity index chi-0 (ACIX0) float64	Average connectivity index chi-1 (ACIX1) float64	Average connectivity index chi-2 (ACIX2) float64	Average connectivity index chi-3 (ACIX3) float64	Average connectivity index chi-4 (ACIX4) float64	Average connectivity index chi-5 (ACIX5) float64	reciprocal distance Randic-type index (RDR) float64	reciprocal distance square Randic-type index (RDSR) float64	1-path Kier alpha-modified shape index (KAMS1) float64	2-path Kier alpha-modified shape index (KAMS2) float64	3-path Kier alpha-modified shape index (KAMS3) float64	Kier flexibility (KF) float64	path/walk 2 - Randic shape index (RSIpw2) float64	path/walk 3 - Randic shape index (RSIpw3) float64	path/walk 4 - Randic shape index (RSIpw4) float64	path/walk 5 - Randic shape index (RSIpw5) float64	E-state topological parameter (ETP) float64	Ring Count 4 (RNGCNT4) int64	Ring Count 5 (RNGCNT5) int64	Ring Count 6 (RNGCNT6) int64	Ring Count 7 (RNGCNT7) int64	Ring Count 14 (RNGCNT14) int64	Atom Count (ATMCNT) int64	Bond Count (BNDCNT) int64	Atoms in Ring System (ATMRNGCNT) int64	Bonds in Ring System (BNDRNGCNT) int64	Cyclomatic number (CYCLONUM) int64	Number of ring systems (NRS) int64	Normalized number of ring systems (NNRS) float64	Ring Fusion degree (RFD) float64	Ring perimeter (RNGPERM) int64	Ring bridge count (RNGBDGE) int64	Molecule cyclized degree (MCD) float64	Ring Fusion density (RFDELTA) float64	Ring complexity index (RCI) float64	Van der Waals surface area (VSA) float64	MR1 (MR1) float64	MR8 (MR8) float64	ALOGP1 (ALOGP1) float64	ALOGP2 (ALOGP2) float64	ALOGP3 (ALOGP3) float64	ALOGP4 (ALOGP4) float64	ALOGP5 (ALOGP5) float64	ALOGP6 (ALOGP6) float64	ALOGP7 (ALOGP7) float64	ALOGP9 (ALOGP9) float64	ALOGP10 (ALOGP10) float64	PEOE1 (PEOE1) float64	PEOE2 (PEOE2) float64	PEOE3 (PEOE3) float64	PEOE4 (PEOE4) float64	PEOE5 (PEOE5) float64	PEOE6 (PEOE6) float64	PEOE7 (PEOE7) float64	PEOE8 (PEOE8) float64	PEOE9 (PEOE9) float64	PEOE10 (PEOE10) float64	PEOE11 (PEOE11) float64	PEOE12 (PEOE12) float64	PEOE13 (PEOE13) float64	PEOE14 (PEOE14) float64	canvasUID int64
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	1	1	1	1	1	1	1	0	1	1	0	0	0	1	1	0	0	0	4	4	8	2	1	5	2	1	1	0	1	1	0	0	0	1	1	0	0	0	18.8929	11.1851	30.503099	3.6973	1.8755	12.3511	4.4671	1.5151	10.1168	0	6.3182	6.6793	0	0	0	18.007	9.4526	0	0	0	4.7232	2.7963	3.8129	1.8486	1.8755	2.4702	2.2336	1.5151	10.1168	0	6.3182	6.6793	0	0	0	18.007	9.4526	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	16.25	14	38	0	0	6	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	4	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	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
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	1	1	1	1	1	0	0	1	1	0	1	1	1	1	1	0	0	1	3	6	12	2	1	6	2	0	0	1	1	0	1	1	1	3	1	0	0	1	12.4124	14.5122	46.134499	2.4791	1.2175	14.5296	4.6883	0	0	5.0513	6.0765	0	3.176	3.8779	17.8769	52.500198	8.0765	0	0	-2.7441	4.1375	2.4187	3.8445	1.2395	1.2175	2.4216	2.3441	0	0	5.0513	6.0765	0	3.176	3.8779	17.8769	17.500099	8.0765	0	0	-2.7441	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	22.277779	37	133	20	0	92	32	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	1	3	1	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	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
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	1	1	1	1	1	1	0	1	1	0	1	1	1	1	0	1	0	1	2	6	12	2	1	6	2	1	0	1	1	0	1	1	1	3	0	3	0	1	8.4596	13.3129	41.798302	2.0369	1.0768	11.5285	4.517	-3.8731	0	4.6527	5.9065	0	3.0949	3.8059	17.655899	52.211201	0	47.596401	0	-2.8136	4.2298	2.2188	3.4832	1.0185	1.0768	1.9214	2.2585	-3.8731	0	4.6527	5.9065	0	3.0949	3.8059	17.655899	17.4037	0	15.8655	0	-2.8136	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	25.027779	37	90	20	141	41	17	165	48	6	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	1	3	1	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	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
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	1	1	1	1	0	0	0	1	1	1	0	0	1	1	0	1	0	1	2	9	11	3	2	6	0	0	0	1	2	1	0	0	1	4	0	2	0	1	9.4452	22.1091	36.474602	2.005	1.703	9.9014	0	0	0	4.9933	11.1528	5.748	0	0	17.9865	72.992599	0	35.698002	0	-2.6971	4.7226	2.4566	3.3159	0.6683	0.8515	1.6502	0	0	0	4.9933	5.5764	5.748	0	0	17.9865	18.248199	0	17.849001	0	-2.6971	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	26.277779	36	112	22	72	58	18	96	20	4	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	3	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	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
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	1	1	1	1	0	1	0	1	1	0	0	1	1	1	1	0	0	0	1	11	10	3	2	6	0	1	0	1	1	0	0	1	1	2	1	0	0	0	4.8664	33.204399	40.714001	5.114	2.503	17.357401	0	1.5774	0	5.5841	6.1918	0	0	3.6038	18.574699	34.3941	9.9033	0	0	0	4.8664	3.0186	4.0714	1.7047	1.2515	2.8929	0	1.5774	0	5.5841	6.1918	0	0	3.6038	18.574699	17.1971	9.9033	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	20.75	16	67	0	0	51	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	1	0	4	0	1	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	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
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	1	1	1	1	0	0	0	1	1	0	1	0	1	1	0	1	0	0	3	8	11	3	3	7	0	0	0	1	1	0	2	0	1	3	0	2	0	0	13.9518	20.937901	37.788601	2.2392	4.0337	11.491	0	0	0	4.6863	5.8331	0	8.2655	0	18.126699	55.662201	0	35.7188	0	0	4.6506	2.6172	3.4353	0.7464	1.3446	1.6416	0	0	0	4.6863	5.8331	0	4.1327	0	18.126699	18.5541	0	17.8594	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	25.5	39	90	0	70	42	0	72	0	4	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	4	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	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
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	1	1	1	1	0	1	0	1	1	0	1	0	1	1	0	1	0	1	1	8	12	2	1	6	0	1	0	1	2	0	1	0	1	3	0	3	0	1	4.5309	18.9228	41.882198	2.0987	1.1309	11.4516	0	-3.8632	0	4.6738	11.9281	0	3.3579	0	17.6896	52.563599	0	47.6553	0	-2.6814	4.5309	2.3653	3.4902	1.0494	1.1309	1.9086	0	-3.8632	0	4.6738	5.9641	0	3.3579	0	17.6896	17.5212	0	15.8851	0	-2.6814	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	25.027779	36	92	22	138	41	17	165	48	6	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	4	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	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
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	1	1	1	1	0	0	0	1	1	0	1	0	1	1	0	0	0	1	3	8	13	4	2	5	0	0	0	1	3	0	1	0	1	4	0	0	0	1	12.9625	24.5553	48.374599	6.3943	3.2469	10.9618	0	0	0	5.139	18.7792	0	3.0324	0	18.440901	72.112	0	0	0	-2.9615	4.3208	3.0694	3.7211	1.5986	1.6234	2.1924	0	0	0	5.139	6.2597	0	3.0324	0	18.440901	18.028	0	0	0	-2.9615	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	25.027779	70	171	35	0	84	30	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	4	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	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
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	1	1	0	1	0	1	1	1	0	0	0	0	1	1	1	1	1	0	4	5	6	4	0	6	0	2	1	1	0	0	0	0	1	1	2	4	1	0	18.3498	10.3862	23.2859	3.1168	0	10.2041	0	-2.2417	9.2477	5.0976	0	0	0	0	17.6728	17.700399	15.1235	68.501701	0.1104	0	4.5874	2.0772	3.881	0.7792	0	1.7007	0	-1.1209	9.2477	5.0976	0	0	0	0	17.6728	17.700399	7.5618	17.125401	0.1104	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	23.361111	9	52	11	62	44	22	110	37	27	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	3	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	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
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	1	1	1	1	0	0	0	1	1	0	1	0	1	1	1	1	0	0	4	7	10	2	2	8	0	0	0	1	1	0	1	0	1	2	1	2	0	0	17.7579	18.793699	34.4081	1.9362	2.6402	14.07	0	0	0	4.9232	5.8629	0	4.2754	0	17.687	36.496101	8.0346	35.289001	0	0	4.4395	2.6848	3.4408	0.9681	1.3201	1.7587	0	0	0	4.9232	5.8629	0	4.2754	0	17.687	18.2481	8.0346	17.644501	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	24.25	20	76	0	52	54	0	80	0	4	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	3	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	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

End of preview. Expand in Data Studio

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.

Downloads last month: 59