Datasets:

yoonholee
/

MoleculeBench

smiles stringlengths 9 232	admet_ai.molecular_weight float64 150 999	admet_ai.logP float64 -8.87 14.6	admet_ai.hydrogen_bond_acceptors float64 0 26	admet_ai.hydrogen_bond_donors float64 0 17	admet_ai.Lipinski float64 0 4	admet_ai.QED float64 0.01 0.95	admet_ai.stereo_centers float64 0 29	admet_ai.tpsa float64 0 497	admet_ai.AMES float64 0 1	admet_ai.BBB_Martins float64 0.01 1	admet_ai.Bioavailability_Ma float64 0.03 1	admet_ai.CYP1A2_Veith float64 0 1	admet_ai.CYP2C19_Veith float64 0 1	admet_ai.CYP2C9_Substrate_CarbonMangels float64 0 0.93	admet_ai.CYP2C9_Veith float64 0 1	admet_ai.CYP2D6_Substrate_CarbonMangels float64 0 0.96	admet_ai.CYP2D6_Veith float64 0 1	admet_ai.CYP3A4_Substrate_CarbonMangels float64 0.01 0.98	admet_ai.CYP3A4_Veith float64 0 1	admet_ai.Carcinogens_Lagunin float64 0 0.97	admet_ai.ClinTox float64 0 0.97	admet_ai.DILI float64 0 1	admet_ai.HIA_Hou float64 0 1	admet_ai.NR-AR-LBD float64 0 0.99	admet_ai.NR-AR float64 0 1	admet_ai.NR-AhR float64 0 1	admet_ai.NR-Aromatase float64 0 0.97	admet_ai.NR-ER-LBD float64 0 0.99	admet_ai.NR-ER float64 0 0.99	admet_ai.NR-PPAR-gamma float64 0 0.91	admet_ai.PAMPA_NCATS float64 0 1	admet_ai.Pgp_Broccatelli float64 0 1	admet_ai.SR-ARE float64 0 0.99	admet_ai.SR-ATAD5 float64 0 0.95	admet_ai.SR-HSE float64 0 0.94	admet_ai.SR-MMP float64 0 1	admet_ai.SR-p53 float64 0 0.95	admet_ai.Skin_Reaction float64 0.02 1	admet_ai.hERG float64 0 1	admet_ai.Caco2_Wang float64 -8.17 -3.31	admet_ai.Clearance_Hepatocyte_AZ float64 -96.1 214	admet_ai.Clearance_Microsome_AZ float64 -97.26 179	admet_ai.Half_Life_Obach float64 -101.02 501	admet_ai.HydrationFreeEnergy_FreeSolv float64 -25 3.06	admet_ai.LD50_Zhu float64 0.64 7.61	admet_ai.Lipophilicity_AstraZeneca float64 -5.48 5.97	admet_ai.PPBR_AZ float64 -71.93 121	admet_ai.Solubility_AqSolDB float64 -9.2 1.88	admet_ai.VDss_Lombardo float64 -24.1 168	admet_ai.molecular_weight_drugbank_approved_percentile float64 9.5 96.4	admet_ai.logP_drugbank_approved_percentile float64 1.94 99.9	admet_ai.hydrogen_bond_acceptors_drugbank_approved_percentile float64 1.94 99	admet_ai.hydrogen_bond_donors_drugbank_approved_percentile float64 11.8 98.6	admet_ai.Lipinski_drugbank_approved_percentile float64 0.19 63.8	admet_ai.QED_drugbank_approved_percentile float64 0 100	admet_ai.stereo_centers_drugbank_approved_percentile float64 22.5 99.7	admet_ai.tpsa_drugbank_approved_percentile float64 1.8 98.2	admet_ai.AMES_drugbank_approved_percentile float64 0.27 99.9	admet_ai.BBB_Martins_drugbank_approved_percentile float64 0 99.8	admet_ai.Bioavailability_Ma_drugbank_approved_percentile float64 0.12 100	admet_ai.CYP1A2_Veith_drugbank_approved_percentile float64 0.12 100	admet_ai.CYP2C19_Veith_drugbank_approved_percentile float64 0.16 100	admet_ai.CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.23 100	admet_ai.CYP2C9_Veith_drugbank_approved_percentile float64 0 100	admet_ai.CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.12 100	admet_ai.CYP2D6_Veith_drugbank_approved_percentile float64 0.16 100	admet_ai.CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.16 100	admet_ai.CYP3A4_Veith_drugbank_approved_percentile float64 0.12 100	admet_ai.Carcinogens_Lagunin_drugbank_approved_percentile float64 0 100	admet_ai.ClinTox_drugbank_approved_percentile float64 0 100	admet_ai.DILI_drugbank_approved_percentile float64 0 100	admet_ai.HIA_Hou_drugbank_approved_percentile float64 0 100	admet_ai.NR-AR-LBD_drugbank_approved_percentile float64 0 100	admet_ai.NR-AR_drugbank_approved_percentile float64 0.08 100	admet_ai.NR-AhR_drugbank_approved_percentile float64 0 100	admet_ai.NR-Aromatase_drugbank_approved_percentile float64 0.43 100	admet_ai.NR-ER-LBD_drugbank_approved_percentile float64 0.81 100	admet_ai.NR-ER_drugbank_approved_percentile float64 1.47 99.9	admet_ai.NR-PPAR-gamma_drugbank_approved_percentile float64 0.47 100	admet_ai.PAMPA_NCATS_drugbank_approved_percentile float64 0 100	admet_ai.Pgp_Broccatelli_drugbank_approved_percentile float64 0.04 100	admet_ai.SR-ARE_drugbank_approved_percentile float64 0.04 100	admet_ai.SR-ATAD5_drugbank_approved_percentile float64 0 100	admet_ai.SR-HSE_drugbank_approved_percentile float64 0.12 99.9	admet_ai.SR-MMP_drugbank_approved_percentile float64 0 100	admet_ai.SR-p53_drugbank_approved_percentile float64 0 100	admet_ai.Skin_Reaction_drugbank_approved_percentile float64 0.31 99.9	admet_ai.hERG_drugbank_approved_percentile float64 0.16 100	admet_ai.Caco2_Wang_drugbank_approved_percentile float64 0.08 100	admet_ai.Clearance_Hepatocyte_AZ_drugbank_approved_percentile float64 0.16 100	admet_ai.Clearance_Microsome_AZ_drugbank_approved_percentile float64 0.16 100	admet_ai.Half_Life_Obach_drugbank_approved_percentile float64 0 100	admet_ai.HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile float64 0.04 99.8	admet_ai.LD50_Zhu_drugbank_approved_percentile float64 0.19 100	admet_ai.Lipophilicity_AstraZeneca_drugbank_approved_percentile float64 0.08 100	admet_ai.PPBR_AZ_drugbank_approved_percentile float64 0.23 100	admet_ai.Solubility_AqSolDB_drugbank_approved_percentile float64 0.08 99.8	admet_ai.VDss_Lombardo_drugbank_approved_percentile float64 0 100	similarity.similar_compounds listlengths 0 5 ⌀	similarity.count float64 0 5 ⌀	rdkit_properties.RotatableBondCount int64 0 42	rdkit_properties.HBondDonorCount int64 0 17	rdkit_properties.HBondAcceptorCount int64 0 26	rdkit_properties.TPSA float64 0 497	rdkit_properties.LogP float64 -8.87 14.6	rdkit_properties.MolarRefractivity float64 17.5 290	rdkit_properties.SlogP_VSA5 float64 0 223	rdkit_properties.RingCount int64 0 16	rdkit_properties.AromaticRingCount int64 0 12	rdkit_properties.FractionCSP3 float64 0 1	rdkit_properties.HeavyAtomCount int64 6 73	rdkit_properties.MolWt float64 150 999	rdkit_properties.AccessibleSurfaceArea float64 45.1 427	rdkit_properties.FormalCharge int64 -3 4	rdkit_properties.BasicAmineCount int64 0 8	rdkit_properties.PEOE_VSA6 float64 0 231	rdkit_properties.Kappa1 float64 4.6 61.2	rdkit_properties.BalabanJ float64 0.57 7.03	rdkit_properties.BertzCT float64 36.8 4.14k	rdkit_properties.QED float64 0.01 0.95	rdkit_properties.SyntheticAccessibility float64 1 7.79	rdkit_properties.PAINS bool 2 classes	rdkit_properties.LipinskiViolations int64 0 4	rdkit_properties.MurckoScaffold stringlengths 0 140	similarity.error stringclasses 1 value
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1	325.383	5.0506	2	1	3	0.731901	0	42.24	0.186365	0.945895	0.805833	0.916196	0.984722	0.452649	0.779245	0.149415	0.362425	0.739862	0.690061	0.392971	0.028546	0.822334	0.999974	0.005689	0.019229	0.558858	0.537933	0.045519	0.237866	0.071073	0.978555	0.620766	0.740198	0.052941	0.144542	0.844529	0.104147	0.324776	0.836627	-4.501858	91.682257	88.645652	132.315441	-8.138623	3.106783	4.351448	106.143253	-5.215913	6.560665	48.080651	89.026755	16.382319	36.680884	20.918961	79.216751	22.489337	24.89337	49.747964	75.222955	51.6867	95.81233	99.457154	90.810392	96.277627	59.015122	81.737107	78.867778	87.049244	81.930981	25.126018	73.439318	93.0981	34.625824	43.427685	93.912369	97.518418	74.718883	83.947266	88.057387	91.547111	80.767739	94.261342	80.845289	88.949205	96.393951	75.959674	38.270648	80.728965	80.341218	87.669639	93.408298	97.324544	65.141528	83.365646	97.557193	97.634742	11.516092	82.241179	[ { "HBA": 2, "HBD": 1, "LogP": 5.1952000000000025, "MW": 347.336, "TPSA": 42.24, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL1724368", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, "pdb_i...	2	3	1	2	42.24	5.051	93.648	31.898	3	3	0.25	24	325.383	140.031	0	0	38.97	16.245	1.844	890.035	0.732	2.084	false	1	O=C(Cc1coc2ccccc12)Nc1ccccc1	null
C[C@@H]1CC(Nc2cncc(-c3nncn3C)c2)C[C@@H](C)C1	285.395	3.1137	5	1	4	0.941112	2	55.63	0.279737	0.919407	0.986449	0.490267	0.487715	0.414109	0.1268	0.257576	0.033648	0.5859	0.852218	0.074691	0.148535	0.632898	0.999997	0.002349	0.014597	0.428316	0.234343	0.026595	0.150152	0.006484	0.987395	0.110034	0.233742	0.067134	0.063829	0.083973	0.011732	0.286325	0.170723	-4.734604	41.288199	19.946996	29.619744	-7.005614	2.667687	3.040306	83.734095	-3.134699	4.119598	36.331912	63.319116	59.112059	36.680884	63.8038	100	68.863901	34.703373	63.978286	70.492439	99.224506	82.706475	83.40442	88.406359	69.212873	71.267933	44.048081	58.898798	92.826677	29.352462	59.829391	61.108957	98.487786	18.805739	35.129895	91.198139	87.553315	61.419155	71.07406	54.711128	95.81233	52.888717	64.908879	83.326871	78.596355	61.225281	40.67468	33.85033	39.317565	65.4905	54.788678	52.733618	75.494378	74.912757	59.98449	81.775882	61.651803	48.196976	68.786351	[]	0	3	1	5	55.63	3.114	83.824	33.11	3	2	0.562	21	285.395	125.364	0	1	13.847	14.045	1.76	596.22	0.941	3.432	false	0	c1nnc(-c2cncc(NC3CCCCC3)c2)[nH]1	null
N#Cc1ccc(-c2ccc(O[C@@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1	382.463	4.96778	3	0	4	0.626105	1	53.33	0.402399	0.572064	0.911399	0.112275	0.318069	0.495576	0.512004	0.347273	0.006277	0.804396	0.458457	0.506981	0.260631	0.929394	0.996917	0.019712	0.035828	0.233733	0.145983	0.046601	0.191642	0.036574	0.923307	0.775833	0.72014	0.059753	0.034623	0.635654	0.179169	0.200899	0.881042	-4.665933	90.781018	55.582342	7.078218	-8.857324	3.405186	3.576178	95.349229	-6.301073	2.40944	60.992633	88.367584	31.174874	11.768127	63.8038	64.017061	54.808065	33.152385	76.347421	35.323769	77.084141	61.884451	73.594416	93.059325	90.577743	77.510663	19.775107	88.290035	78.673905	88.98798	73.012796	85.498255	53.586661	66.188445	64.017061	83.986041	79.95347	75.300504	78.790229	79.837146	72.276076	87.088019	93.563397	82.047305	68.049632	90.538969	83.792168	20.550601	84.645211	69.639395	87.281892	80.884064	49.786739	57.968205	90.694067	90.694067	83.40442	3.295851	57.309035	[ { "HBA": 3, "HBD": 0, "LogP": 2.5807, "MW": 310.39700000000005, "TPSA": 32.78, "activity": 6.619788758288394, "activity_nm": 240, "activity_type": "IC50", "bindingdb_id": "50395970.0", "chembl_id": "CHEMBL2164900", "doi": "10.1016/j.bmcl.2012.09.011", "drugbank_id": n...	4	5	0	3	53.33	4.968	112.218	30.073	4	3	0.2	29	382.463	170.522	0	0	54.597	18.768	1.551	999.444	0.626	2.471	false	0	O=C([C@H](Oc1ccc(-c2ccccc2)cc1)c1ccccc1)N1CCCC1	null
CCOC(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccc(C)cc3)n3c2CCCCC3)C1	409.53	4.00022	5	0	4	0.716225	1	64.43	0.231522	0.934095	0.735499	0.393341	0.81425	0.269989	0.826233	0.302802	0.114004	0.902106	0.920882	0.038322	0.415106	0.521035	0.999974	0.006959	0.039304	0.120394	0.150474	0.015573	0.090042	0.007351	0.994787	0.970274	0.473782	0.03762	0.078642	0.029982	0.015667	0.348527	0.925189	-4.732876	81.078683	101.163286	-9.012657	-7.274864	2.448952	3.747465	93.796054	-4.757236	1.599733	67.351687	77.394339	59.112059	11.768127	63.8038	77.045366	54.808065	42.574641	57.19271	72.780147	41.33385	79.720822	94.649089	73.982164	97.014347	74.796433	64.366033	98.487786	95.734781	15.975184	84.024816	55.021326	93.0981	39.123691	67.002714	74.408686	80.418767	46.645987	50.794882	56.262117	99.418379	98.487786	82.435052	76.929042	81.698333	47.305157	45.056223	41.295076	89.841024	65.529275	83.016673	95.967429	20.62815	73.05157	44.707251	92.865452	80.612641	17.720047	50.911206	[ { "HBA": 5, "HBD": 0, "LogP": 3.0653200000000016, "MW": 342.3950000000001, "TPSA": 72.64, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL1537169", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, ...	5	4	0	5	64.43	4	115.216	60.774	4	2	0.542	30	409.53	177.786	0	0	36.25	20.635	1.652	916.523	0.716	2.823	false	0	O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CCCCC1	null
N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N=C([O-])[C@H](C#N)C12CCCCC2	413.91	3.60956	6	1	4	0.809572	1	112.1	0.136718	0.810686	0.800666	0.403146	0.944201	0.282058	0.856399	0.045689	0.360677	0.755489	0.885373	0.437789	0.055639	0.833819	0.999916	0.008644	0.008757	0.197065	0.420518	0.032063	0.094454	0.191159	0.876478	0.420481	0.805588	0.095373	0.371256	0.972551	0.560381	0.617703	0.477075	-4.786218	68.884265	75.59396	24.823978	-7.462989	2.815183	3.161551	97.306821	-6.053793	-1.393629	68.359829	71.384257	69.503684	36.680884	63.8038	90.461419	54.808065	74.059713	41.450174	56.804963	51.02753	80.224893	97.828616	75.533152	97.595967	31.795269	81.737107	81.504459	94.532765	84.994184	38.891043	74.873982	86.27375	43.931756	22.295463	81.504459	95.463358	66.498643	52.966266	94.998061	63.008918	72.004653	96.083753	87.785964	95.657231	99.495929	97.091896	68.088406	62.310973	62.388523	76.308647	89.336952	71.539356	71.539356	68.980225	84.179915	86.85537	5.001939	25.630089	[]	0	4	1	6	112.1	3.61	107.235	32.104	3	1	0.4	28	413.91	172.452	-1	0	48.692	20.259	1.801	922.869	0.81	4.035	false	0	O=C(CSC1=CC2(CC=N1)CCCCC2)Nc1ccccc1	null
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br	321.304	2.6374	2	2	4	0.82715	2	24.67	0.020317	0.448308	0.478946	0.092509	0.033554	0.088501	0.003338	0.363083	0.705971	0.230227	0.076165	0.087624	0.005418	0.004029	0.793576	0.001995	0.012646	0.003857	0.008062	0.006039	0.078877	0.000067	0.64128	0.015989	0.014942	0.000093	0.000726	0.007308	0.000518	0.811723	0.48325	-5.022571	71.046316	7.048601	145.409252	-11.569697	3.17421	0.399664	28.583392	-1.414108	61.406148	47.227608	56.029469	16.382319	60.856921	63.8038	92.322606	68.863901	12.252811	8.142691	27.491276	18.340442	59.053897	31.71772	32.260566	18.262893	78.480031	90.538969	26.560682	51.919349	33.811555	8.491663	1.357115	22.566886	16.750679	30.632028	22.062815	35.750291	25.009694	44.707251	7.716169	41.799147	29.352462	13.532377	6.9019	7.832493	30.205506	8.29779	85.343156	62.582396	47.692904	77.588212	37.184955	97.595967	31.174874	85.886002	32.958511	8.879411	77.433114	99.883676	[]	0	6	2	2	24.67	2.637	77.72	45.783	1	1	0.692	17	321.304	116.778	1	0	6.924	15.158	3.045	350.944	0.827	5.091	false	0	c1ccsc1	null
COc1ccc(C(=O)N(C)[C@@H](C)C/C(N)=N/O)cc1O	281.312	0.9978	5	3	4	0.322732	1	108.38	0.421088	0.667989	0.669572	0.110572	0.075991	0.148274	0.031067	0.295447	0.084574	0.376951	0.191417	0.090566	0.060422	0.047535	0.995187	0.005278	0.010878	0.07001	0.024572	0.04588	0.073904	0.001555	0.536108	0.059467	0.022853	0.003518	0.018806	0.012595	0.005348	0.544976	0.349274	-5.453113	60.241929	-9.312456	-1.661522	-13.064255	2.273017	-0.103057	43.649209	-0.586894	-4.600504	35.246219	32.764637	59.112059	77.258627	63.8038	24.0791	54.808065	72.276076	77.549438	43.776658	31.950368	61.651803	44.668476	50.135712	47.266382	74.292361	59.015122	39.588988	65.102753	34.664599	40.67468	11.632416	48.856146	32.803412	26.909655	66.343544	49.476541	74.873982	41.876696	31.136099	35.789066	45.366421	18.107794	39.93796	56.417216	36.331912	29.00349	62.03955	54.827453	25.126018	70.531214	17.099651	33.346258	20.007755	34.044203	24.544397	16.867003	88.018612	9.965103	[ { "HBA": 4, "HBD": 2, "LogP": 0.9973999999999996, "MW": 280.324, "TPSA": 78.87, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL4558794", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, "pdb_i...	3	5	3	5	108.38	0.998	74.24	23.703	1	1	0.385	20	281.312	116.799	0	1	5.156	15.617	2.858	516.338	0.323	2.852	false	0	c1ccccc1	null
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1	298.281	2.3347	5	3	4	0.686787	0	95.59	0.631826	0.690312	0.97724	0.67869	0.322516	0.400212	0.265026	0.131725	0.142293	0.421184	0.396519	0.367341	0.450737	0.977098	0.999638	0.011841	0.023989	0.765736	0.075072	0.026046	0.266472	0.008722	0.726495	0.028273	0.329029	0.277412	0.05183	0.49188	0.278652	0.413752	0.329736	-5.11922	59.67594	2.11499	22.92465	-15.536588	2.725618	1.64416	77.969402	-3.927095	4.793365	39.860411	50.213261	59.112059	77.258627	63.8038	72.586274	22.489337	64.715006	89.336952	45.909267	97.402094	88.32881	74.059713	87.436991	80.418767	56.029469	68.243505	43.931756	76.308647	79.682047	85.614579	96.54905	75.649477	52.927491	50.135712	97.440869	68.010857	61.031408	86.1962	59.053897	47.964327	35.750291	73.322993	96.355176	75.339279	85.226832	89.453276	49.088794	53.237689	41.372625	70.182241	30.981	69.445522	8.103916	63.319116	53.276464	53.625436	33.385033	73.284219	[ { "HBA": 3, "HBD": 2, "LogP": 2.0632, "MW": 231.23, "TPSA": 68.01, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL1576412", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, "pdb_id": null, ...	5	4	3	5	95.59	2.335	78.256	10.358	3	3	0	22	298.281	124.174	0	1	6.066	13.682	1.845	789.542	0.687	2.628	false	0	O=C(Nc1nc[nH]n1)c1cccnc1Nc1ccccc1	null
Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N	406.243	4.2813	6	1	4	0.503697	0	86.57	0.449318	0.700031	0.847135	0.875197	0.507514	0.318322	0.612764	0.105772	0.255612	0.645262	0.257703	0.099379	0.090257	0.94626	0.999883	0.080475	0.041673	0.933236	0.589804	0.088482	0.170542	0.151875	0.950928	0.891183	0.86789	0.508563	0.257762	0.895352	0.755525	0.410063	0.801225	-4.871231	36.136063	64.150359	-17.847905	-10.251487	2.853276	2.708895	103.897637	-5.22095	-5.674098	66.653742	81.737107	69.503684	36.680884	63.8038	47.537805	22.489337	58.433501	79.526948	46.413339	59.98449	94.222567	84.179915	80.108569	92.981776	50.213261	76.618845	66.459868	69.833269	36.991082	48.701047	88.290035	84.296239	89.026755	68.631252	99.302055	97.906165	86.428848	74.718883	93.75727	80.263668	92.865452	97.828616	98.836758	93.718496	97.557193	99.069407	48.584723	78.363707	56.882513	50.174486	84.761535	9.771229	44.048081	70.957736	74.176037	95.773556	11.516092	6.630477	[ { "HBA": 6, "HBD": 1, "LogP": 4.132400000000003, "MW": 356.38500000000005, "TPSA": 82.91, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL3195708", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, ...	5	2	1	6	86.57	4.281	103.006	16.69	4	4	0.053	26	406.243	156.772	0	0	28.063	16.24	2.003	1,236.365	0.504	3.074	false	0	C(=N/c1ccccn1)\c1ccc2nc3ccccc3n2c1	null
C[C@@H]1CN(C(=O)c2cc(Br)cn2C)CC[C@H]1[NH3+]	301.208	0.8801	2	1	4	0.82238	2	52.88	0.094219	0.912624	0.754264	0.060961	0.057163	0.082361	0.002276	0.472997	0.124003	0.591872	0.023473	0.015037	0.007581	0.055507	0.993503	0.005837	0.024237	0.009255	0.004187	0.003247	0.108546	0.000063	0.917931	0.01885	0.019483	0.000507	0.001884	0.000167	0.000585	0.639737	0.458504	-4.52627	55.815803	14.400295	-4.632743	-12.194158	2.687357	0.699602	40.499968	-0.909952	-3.483907	40.75223	31.71772	16.382319	36.680884	63.8038	91.818534	68.863901	32.648313	32.027918	69.406747	43.427685	54.245832	40.480807	29.895308	14.889492	84.528887	66.22722	59.98449	39.666537	6.281504	10.003877	13.105855	45.754168	35.246219	50.523459	34.43195	29.042264	15.354789	59.364095	7.599845	70.880186	31.05855	16.362931	16.556805	16.207832	3.799922	8.95696	70.221016	61.496704	78.751454	67.119038	45.715394	28.150446	26.444358	60.837534	37.146181	14.424195	84.645211	14.152772	[ { "HBA": 3, "HBD": 0, "LogP": 1.1752, "MW": 286.17300000000006, "TPSA": 28.48, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL1706791", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, "pdb_id...	4	1	1	2	52.88	0.88	69.474	23.833	2	1	0.583	17	301.208	109.893	1	0	6.924	12.642	2.13	429.385	0.822	3.948	false	0	O=C(c1ccc[nH]1)N1CCCCC1	null
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1	497.517	5.80758	6	1	3	0.542126	1	88.58	0.157305	0.808701	0.887278	0.118508	0.701958	0.092215	0.732837	0.072434	0.055128	0.789496	0.905241	0.465727	0.040032	0.745118	0.999865	0.034829	0.024007	0.161198	0.449116	0.024176	0.02687	0.146175	0.797472	0.925718	0.552871	0.028986	0.143492	0.961269	0.557066	0.135378	0.783584	-4.640008	81.900685	61.910286	21.284963	-4.673706	3.981269	3.301707	94.95018	-6.35401	6.244851	81.388135	93.330748	69.503684	36.680884	20.918961	53.043815	54.808065	59.635518	45.211322	56.649864	69.60062	62.427297	91.120589	33.385033	95.540907	41.139977	52.074447	86.467623	95.075611	86.816596	31.756495	67.506786	83.637069	78.906553	50.174486	78.480031	96.122528	58.782474	10.430399	93.447073	53.974409	95.579682	86.27375	73.322993	88.871656	99.26328	97.053121	11.128344	77.084141	71.423032	83.365646	83.714618	68.127181	90.30632	97.440869	86.622722	82.628926	3.218302	81.271811	[ { "HBA": 6, "HBD": 1, "LogP": 2.6620800000000013, "MW": 352.43800000000016, "TPSA": 82.59, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL1399367", "doi": null, "drugbank_id": null, "ligand_inchi_key": null,...	2	6	1	6	88.58	5.808	128.154	50.155	4	2	0.333	36	497.517	206.949	0	1	12.133	25.172	2.017	1,291.145	0.542	3.173	false	1	O=C1CCCC2=C1[C@@H](c1ccccc1)C=CN2c1ccccc1	null
Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1	373.522	3.41742	5	1	4	0.658801	1	63.99	0.174083	0.942451	0.908362	0.38101	0.854072	0.695358	0.64173	0.170964	0.035321	0.818601	0.914525	0.173982	0.08875	0.705698	0.999977	0.01503	0.041655	0.22356	0.182797	0.033095	0.205111	0.053954	0.981641	0.601838	0.630312	0.089014	0.182545	0.40403	0.029795	0.329692	0.435448	-5.096346	69.525855	70.839264	25.844202	-8.183772	2.430029	3.425736	87.349055	-4.11979	-0.158041	59.24777	68.28228	59.112059	36.680884	63.8038	68.398604	54.808065	42.07057	47.809228	74.641334	76.114773	79.333075	95.773556	98.875533	93.679721	62.310973	44.978674	90.577743	95.540907	53.74176	48.274525	65.102753	93.679721	58.898798	68.631252	83.249321	83.869717	67.351687	80.573866	84.839085	92.749128	79.95347	89.724699	86.816596	91.392012	81.930981	55.719271	38.813494	60.449787	42.768515	76.657619	87.475766	72.780147	64.598682	43.46646	88.522683	68.359829	29.352462	35.091121	[ { "HBA": 5, "HBD": 1, "LogP": 3.1090000000000018, "MW": 359.4950000000002, "TPSA": 63.99, "activity": 5.3819519032879075, "activity_nm": 4150, "activity_type": "IC50", "bindingdb_id": "89429.0", "chembl_id": null, "doi": null, "drugbank_id": null, "ligand_inchi_ke...	4	4	1	5	63.99	3.417	106.603	45.094	3	2	0.55	26	373.522	158.132	0	0	30.315	18.956	1.732	869.221	0.659	2.692	false	0	O=C(CSc1nc2ccccc2c(=O)[nH]1)NC1CCCCC1	null
O=C(N1CCc2c(F)ccc(F)c2C1)C1(O)Cc2ccccc2C1	329.346	2.3794	2	1	4	0.872616	0	40.54	0.478528	0.987841	0.922644	0.798355	0.982652	0.617717	0.850243	0.372626	0.290593	0.766371	0.587498	0.191108	0.09961	0.476098	0.999992	0.015392	0.050118	0.204623	0.155142	0.010583	0.223294	0.014992	0.979368	0.64129	0.196666	0.024853	0.010288	0.47407	0.018434	0.505432	0.891573	-4.370485	62.686175	22.838685	23.882769	-9.12179	3.258626	2.556198	71.938163	-3.165897	-6.343402	49.011245	51.143854	16.382319	36.680884	63.8038	97.20822	22.489337	23.691353	81.194261	90.112447	81.000388	92.167507	99.418379	97.169446	97.479643	78.945328	78.324932	83.210547	83.520744	57.231485	51.066305	52.617294	97.28577	59.751842	73.206669	81.930981	80.767739	37.262505	82.706475	67.312912	91.857309	81.814657	60.798759	71.112834	44.164405	84.567662	47.499031	58.472276	85.924777	88.32881	72.353625	55.79682	70.569988	55.525397	88.134936	71.423032	46.064366	47.343932	5.312136	[ { "HBA": 2, "HBD": 1, "LogP": 2.1437, "MW": 307.39300000000003, "TPSA": 40.540000000000006, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL3457460", "doi": null, "drugbank_id": null, "ligand_inchi_key": null...	2	1	1	2	40.54	2.379	84.279	22.254	4	2	0.316	24	329.346	138.078	0	0	24.265	15.269	1.596	809.112	0.873	2.733	false	0	O=C(C1Cc2ccccc2C1)N1CCc2ccccc2C1	null
Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N2C	362.473	3.61572	2	0	4	0.818714	1	40.62	0.097231	0.962111	0.828851	0.022067	0.336532	0.340004	0.130541	0.264643	0.037279	0.81952	0.59276	0.0627	0.210832	0.308118	0.999746	0.007792	0.047239	0.007788	0.012282	0.005374	0.126537	0.001354	0.990663	0.635074	0.15139	0.003055	0.010766	0.012093	0.003126	0.400298	0.68033	-4.567288	57.096693	30.059096	5.953789	-8.055787	2.72814	2.562474	77.848542	-3.358832	-4.418055	56.766188	71.539356	16.382319	11.768127	63.8038	91.353238	54.808065	23.827065	32.803412	79.216751	55.79682	42.535867	75.300504	82.473827	69.60062	71.849554	45.986817	90.732842	83.637069	24.89337	67.778209	40.67468	78.324932	41.4114	71.267933	31.950368	40.519581	23.303606	65.180302	29.197363	98.022489	81.504459	54.207057	37.921675	44.901124	35.789066	23.032183	47.57658	71.151609	76.114773	68.514928	61.962001	47.886778	65.761923	63.396665	71.65568	53.547887	43.660333	10.391625	[ { "HBA": 4, "HBD": 0, "LogP": 2.603720000000001, "MW": 353.422, "TPSA": 66.65, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL3444716", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, "pdb_id...	5	2	0	2	40.62	3.616	105.618	46.665	4	2	0.391	27	362.473	160.334	0	0	48.531	17.777	1.49	853.692	0.819	3.35	false	0	O=C1NC2(CCN(C(=O)c3ccccc3)CC2)C[C@@H]1c1ccccc1	null
CCCc1cc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)n(C)n1	361.446	1.8118	5	2	4	0.781913	0	96.33	0.268264	0.981247	0.945384	0.009289	0.134479	0.421949	0.05677	0.083714	0.001917	0.666716	0.18228	0.240833	0.360877	0.878938	0.999939	0.001673	0.028271	0.010683	0.025983	0.002995	0.047688	0.003471	0.921739	0.037043	0.297523	0.004191	0.010814	0.047792	0.025829	0.298772	0.109107	-4.798918	39.50558	41.221453	20.589247	-10.588522	3.087976	2.275712	88.820594	-4.143122	8.653766	56.417216	42.923614	59.112059	60.856921	63.8038	86.351299	22.489337	65.374176	62.69872	86.661497	88.018612	32.919736	54.633579	88.832881	55.835595	44.241954	10.081427	68.825126	64.482358	64.986429	80.263668	79.061652	88.057387	14.618069	56.61109	36.370686	50.523459	14.501745	25.009694	44.009306	71.810779	38.813494	71.151609	43.001163	45.094998	53.586661	53.315238	35.16867	31.097325	61.419155	53.276464	71.810779	67.62311	40.67468	82.784025	65.878247	71.151609	28.848391	88.561458	[ { "HBA": 3, "HBD": 2, "LogP": 2.2649, "MW": 333.36300000000006, "TPSA": 78.51, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": "74271.0", "chembl_id": null, "doi": null, "drugbank_id": null, "ligand_inchi_key": "URROLGIMBBWEGH-UHFFFAO...	5	5	2	5	96.33	1.812	96.44	51.646	3	1	0.667	26	361.446	152.845	0	0	20.268	18.412	1.639	718.409	0.782	3.078	false	0	O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccn[nH]1	null
CC(C)Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1	421.523	0.613	9	1	4	0.515466	1	108.11	0.452517	0.896263	0.9169	0.073581	0.098219	0.322966	0.174921	0.135929	0.002813	0.78895	0.374022	0.055197	0.252697	0.938102	0.999236	0.009529	0.012797	0.018338	0.057437	0.019042	0.060279	0.028783	0.978989	0.595794	0.253302	0.019051	0.026711	0.007386	0.036182	0.37359	0.432357	-5.321176	67.688364	59.997	15.888049	-10.895586	2.631488	1.478672	68.278732	-3.40484	-1.637709	70.104692	28.964715	86.254362	36.680884	63.8038	48.933695	54.808065	72.198527	79.759597	67.041489	79.022877	56.262117	49.166344	80.69019	74.098488	56.766188	12.834432	86.390074	75.18418	22.10159	72.159752	86.777821	68.592478	46.374564	30.942226	45.637844	63.706863	51.996898	33.152385	76.696394	91.740985	79.526948	66.88639	67.119038	63.164017	30.39938	59.674292	44.280729	60.333463	30.593253	75.610702	82.628926	62.194649	37.572703	56.882513	50.019387	41.295076	42.690965	24.15665	[ { "HBA": 9, "HBD": 1, "LogP": 0.6130000000000004, "MW": 421.52300000000014, "TPSA": 108.11, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL1468525", "doi": null, "drugbank_id": null, "ligand_inchi_key": null...	5	7	1	9	108.11	0.613	111.27	32.514	3	2	0.632	29	421.523	172.421	0	0	25.609	21.507	1.887	1,023.902	0.515	3.113	false	0	O=C(CSc1ncnc2[nH]c(=O)[nH]c(=O)c12)NC[C@@H]1CCCO1	null
Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1	441.531	4.22504	3	2	4	0.601076	1	78.51	0.163247	0.657392	0.799981	0.088812	0.813818	0.54478	0.757891	0.162807	0.076546	0.831071	0.9144	0.59033	0.204165	0.911558	0.996256	0.009289	0.028891	0.146569	0.060061	0.007756	0.072389	0.071728	0.827216	0.872301	0.609403	0.039409	0.146924	0.650944	0.148919	0.271464	0.8593	-4.985174	67.481094	56.268848	44.068137	-8.441254	3.00125	2.972927	95.572835	-5.506234	-1.538499	73.943389	80.651415	31.174874	60.856921	63.8038	60.837534	54.808065	52.578519	46.297014	42.923614	50.911206	58.704924	94.649089	95.15316	95.773556	60.837534	57.502908	92.322606	95.502133	92.36138	67.119038	82.784025	51.570376	45.754168	57.386584	77.316789	64.637456	29.507561	40.907328	88.134936	57.464133	91.469562	88.98798	77.23924	89.026755	91.081815	80.806514	31.601396	82.512602	49.70919	75.416828	81.388135	84.683986	62.078325	78.673905	80.186119	83.714618	8.646762	24.738271	[ { "HBA": 5, "HBD": 2, "LogP": 4.015500000000003, "MW": 487.5560000000003, "TPSA": 96.97, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL4995245", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, ...	5	6	2	3	78.51	4.225	129.06	33.469	4	3	0.222	33	441.531	193.168	0	0	59.658	22.271	1.41	1,169.976	0.601	2.429	false	0	O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	null
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1	349.456	2.1622	4	2	4	0.7974	0	70.67	0.212289	0.957713	0.871489	0.231318	0.556468	0.313597	0.435443	0.105742	0.004272	0.471901	0.147719	0.210152	0.159754	0.887685	0.999102	0.015049	0.034578	0.096553	0.05407	0.007452	0.116325	0.035493	0.956311	0.073539	0.190273	0.044472	0.100546	0.078791	0.089037	0.556014	0.420761	-4.706788	64.909731	11.73135	12.963414	-11.736502	2.432298	1.814185	61.71679	-3.708571	4.657764	53.470337	47.848003	46.471501	60.856921	63.8038	88.639007	22.489337	46.684762	54.051958	78.014734	65.4905	72.198527	86.079876	79.759597	88.212485	50.213261	16.324157	48.778596	61.302831	59.868166	61.574254	79.875921	67.002714	58.976347	63.086468	71.345483	62.504847	28.732067	62.000775	79.2943	82.00853	47.460256	60.023265	79.022877	84.955409	60.488561	74.253587	62.853819	59.674292	67.157813	73.516867	42.458317	58.549826	29.546336	43.582784	56.53354	32.997286	37.417604	72.586274	[ { "HBA": 3, "HBD": 1, "LogP": 2.2877, "MW": 290.36300000000006, "TPSA": 58.64, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL2135323", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, "pdb_id...	5	5	2	4	70.67	2.162	97.053	36.544	2	1	0.471	24	349.456	147.095	0	1	25.477	18.35	2.011	600.498	0.797	2.038	false	0	O=C(c1ccccc1)N1CCOCC1	null
Cc1c(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(=O)n(-c2ccccc2)n1C	481.603	3.39202	8	2	4	0.336093	0	101.78	0.20985	0.749745	0.817281	0.232139	0.687284	0.69577	0.854486	0.154452	0.08381	0.713063	0.773054	0.345326	0.221795	0.936359	0.997051	0.030863	0.057944	0.154032	0.088758	0.020272	0.133646	0.126236	0.758937	0.851513	0.36964	0.254065	0.063821	0.601084	0.195122	0.258834	0.759277	-5.767915	71.922259	55.188359	71.759587	-11.793821	2.851043	2.313346	88.561186	-3.16327	0.107003	79.875921	67.739434	82.357503	60.856921	63.8038	25.823963	22.489337	68.592478	53.392788	51.182629	53.74176	72.276076	90.616518	98.875533	97.595967	59.596743	58.860023	75.067856	90.073672	77.549438	68.863901	86.390074	53.858085	76.851493	76.890268	78.053509	71.267933	53.74176	66.498643	92.787902	50.523459	90.538969	75.882125	95.502133	78.596355	89.104304	85.071733	30.050407	75.882125	16.440481	78.324932	80.535091	92.089957	29.00349	70.918961	66.614967	70.608763	47.382706	37.611477	[ { "HBA": 7, "HBD": 2, "LogP": 3.3808000000000025, "MW": 429.52300000000025, "TPSA": 101.14999999999998, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL1395042", "doi": null, "drugbank_id": null, "ligand_inch...	5	5	2	8	101.78	3.392	131.983	28.976	5	4	0.304	33	481.603	197.195	0	0	29.961	21.721	1.34	1,480.012	0.336	2.622	false	0	O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1c[nH]n(-c2ccccc2)c1=O	null
CC(C)[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCC(n2cccn2)CC1	361.873	3.8036	4	0	4	0.813268	1	47.36	0.082795	0.958064	0.9146	0.477786	0.959933	0.228771	0.852711	0.283428	0.262173	0.836905	0.948044	0.090027	0.311043	0.427975	0.999998	0.002518	0.012582	0.127736	0.429197	0.013069	0.177134	0.007892	0.996094	0.726327	0.596423	0.008172	0.038326	0.063403	0.003139	0.333062	0.666206	-4.691362	76.506728	41.838822	7.916188	-8.386352	2.524762	2.945877	87.658439	-4.088973	-0.449222	56.494765	74.214812	46.471501	11.768127	63.8038	90.771617	54.808065	29.119814	29.236138	78.169833	78.480031	82.473827	98.487786	67.584335	97.557193	73.322993	76.967817	93.330748	97.324544	34.43195	77.200465	49.476541	99.26328	19.736332	30.515704	75.10663	95.657231	42.380768	76.192323	57.231485	99.767352	84.839085	88.561458	52.656068	70.221016	56.882513	23.070958	39.162466	70.531214	67.933307	80.884064	72.431175	51.066305	62.504847	49.864288	79.37185	69.019	29.895308	32.764637	[ { "HBA": 6, "HBD": 1, "LogP": 2.0039, "MW": 357.45800000000014, "TPSA": 86.27, "activity": null, "activity_nm": null, "activity_type": null, "bindingdb_id": null, "chembl_id": "CHEMBL4921276", "doi": null, "drugbank_id": null, "ligand_inchi_key": null, "pdb_id...	1	5	0	4	47.36	3.804	97.784	32.731	3	2	0.474	25	361.873	153.077	0	0	31.515	17.802	1.63	694.455	0.813	2.94	false	0	O=C(COc1ccccc1)N1CCC(n2cccn2)CC1	null
CCN(CC)C(=O)C[C@@H](C)[NH2+][C@H](C)c1cccc(F)c1F	299.385	2.2362	1	1	4	0.823459	2	36.92	0.092639	0.929214	0.793705	0.183232	0.178949	0.093795	0.016287	0.339597	0.552365	0.642356	0.329234	0.171377	0.005537	0.021363	0.954526	0.008481	0.027608	0.012746	0.031161	0.017516	0.110337	0.000151	0.946236	0.024803	0.014935	0.000586	0.000719	0.003492	0.000329	0.533268	0.738246	-4.315421	56.936363	41.299798	3.316135	-9.410769	2.776056	0.016394	19.697658	-1.04589	7.522655	40.325708	49.011245	6.649864	36.680884	63.8038	91.934858	68.863901	18.94145	31.71772	71.772005	49.903063	68.902675	60.604886	33.734005	37.456378	77.161691	87.204343	66.033346	73.516867	53.315238	8.569213	5.971307	30.903451	43.272586	55.447848	38.929818	53.509112	49.205118	60.178364	10.856921	78.480031	34.044203	13.532377	17.720047	7.832493	23.41993	6.475378	61.147732	74.214812	90.771617	68.359829	71.927104	43.039938	52.539744	66.110896	26.715781	5.699884	82.590151	85.45948	[]	0	7	1	1	36.92	2.236	78.705	45.721	1	1	0.562	21	299.385	124.883	1	0	6.066	17.561	2.637	475.345	0.823	3.878	false	0	c1ccccc1	null
Cc1nc2c(c(Nc3ncc(C)s3)n1)CCN(C(=O)CCc1ccccc1)C2	393.516	3.81104	6	1	4	0.713661	0	71.01	0.226013	0.939517	0.895728	0.366095	0.885821	0.500093	0.679032	0.273758	0.125324	0.867621	0.924221	0.146502	0.14125	0.801347	0.999845	0.019766	0.086304	0.566264	0.095817	0.021092	0.304282	0.032596	0.971896	0.877218	0.614472	0.160369	0.085043	0.269551	0.091058	0.204908	0.680326	-5.30945	77.16784	95.182837	22.422581	-8.943799	2.673748	3.486837	93.210475	-3.775871	2.309183	64.133385	74.253587	69.503684	36.680884	63.8038	76.812718	22.489337	46.762311	56.300892	74.059713	71.888329	78.829003	96.355176	93.175649	94.222567	72.46995	66.537418	96.471501	95.928655	48.119426	58.782474	71.694455	82.784025	66.265995	84.683986	94.106243	72.508724	54.711128	88.677782	78.247383	88.522683	91.740985	89.259403	92.167507	83.016673	76.618845	74.563784	21.287321	71.151609	31.252423	81.116712	94.920512	69.174098	57.309035	60.372237	89.181853	79.410624	36.254362	56.455991	[]	0	5	1	6	71.01	3.811	110.787	33.943	4	3	0.333	28	393.516	168.23	0	1	30.332	18.558	1.463	985.716	0.714	2.546	false	0	O=C(CCc1ccccc1)N1CCc2c(ncnc2Nc2nccs2)C1	null

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MoleculeBench

Pre-computed molecular property scores for 417,500 unique drug-like molecules from ZINC250K and dockstring, scored with three computational chemistry tools.

Quick Start

import pandas as pd

df = pd.read_parquet("hf://datasets/yoonholee/MoleculeBench/all_results.parquet")
print(df.shape)  # (417500, 126)

# Filter drug-like molecules
druglike = df[
    (df["admet_ai.QED"] > 0.5) &
    (df["rdkit_properties.LipinskiViolations"] == 0) &
    (df["admet_ai.BBB_Martins"] > 0.8)
]

Dataset Details


Molecules	417,500 unique canonical SMILES
Sources	ZINC250K (249K) + dockstring (260K), deduplicated
Columns	126 (1 SMILES + 98 ADMET-AI + 24 RDKit + 3 similarity)
Format	Parquet (291 MB)

Column Reference

ADMET-AI (98 columns)

Predicted with ADMET-AI (Chemprop-RDKit models trained on TDC datasets). Each property has a raw prediction and a DrugBank-approved percentile.

Physicochemical: molecular_weight, logP, hydrogen_bond_acceptors, hydrogen_bond_donors, Lipinski, QED, stereo_centers, tpsa

Absorption: HIA_Hou, Bioavailability_Ma, Caco2_Wang, PAMPA_NCATS, Pgp_Broccatelli, Solubility_AqSolDB, HydrationFreeEnergy_FreeSolv, Lipophilicity_AstraZeneca

Distribution: BBB_Martins, PPBR_AZ, VDss_Lombardo

Metabolism: CYP1A2_Veith, CYP2C9_Veith, CYP2C9_Substrate_CarbonMangels, CYP2C19_Veith, CYP2D6_Veith, CYP2D6_Substrate_CarbonMangels, CYP3A4_Veith, CYP3A4_Substrate_CarbonMangels

Excretion: Clearance_Hepatocyte_AZ, Clearance_Microsome_AZ, Half_Life_Obach

Toxicity: AMES, Carcinogens_Lagunin, ClinTox, DILI, hERG, LD50_Zhu, Skin_Reaction, NR-AR, NR-AR-LBD, NR-AhR, NR-Aromatase, NR-ER, NR-ER-LBD, NR-PPAR-gamma, SR-ARE, SR-ATAD5, SR-HSE, SR-MMP, SR-p53

Each property also has a *_drugbank_approved_percentile column (49 total).

RDKit Properties (24 columns)

Computed with RDKit. Prefixed with rdkit_properties.:

MolWt, LogP, QED, TPSA, HBondDonorCount, HBondAcceptorCount, RotatableBondCount, RingCount, AromaticRingCount, HeavyAtomCount, FractionCSP3, MolarRefractivity, FormalCharge, BasicAmineCount, AccessibleSurfaceArea, SlogP_VSA5, PEOE_VSA6, Kappa1, BalabanJ, BertzCT, SyntheticAccessibility, PAINS, LipinskiViolations, MurckoScaffold

Similarity Search (3 columns)

Nearest neighbors from a FAISS index over ChEMBL/PubChem/BindingDB (~2M compounds):

similarity.similar_compounds — JSON list of top-k neighbors with SMILES, Tanimoto similarity, source database, and metadata
similarity.count — number of neighbors returned
similarity.error — error message if search failed (rare)

Source Datasets

ZINC250K: 249,455 drug-like molecules from ZINC via the chemical_vae paper
dockstring: 260,155 molecules from the dockstring benchmark (ExCAPE-DB subset with docking scores for 58 protein targets)

After canonicalization and deduplication, 1,041 overlapping molecules were removed.

Generation

Scored using MoleculeBench, which runs each tool as an isolated HTTP worker service:

uv run moleculebench --start-services
uv run python benchmark_all.py

Downloads last month: 14

Size of downloaded dataset files:

291 MB

Size of the auto-converted Parquet files:

291 MB

Number of rows:

417,500