Datasets:

dbn4
/

anpdb-admet-ai

smiles stringlengths 5 589	molecule_id stringlengths 9 9	molecular_weight float64 55.1 3.6k	logP float64 -14.09 19.8	hydrogen_bond_acceptors int64 0 100	hydrogen_bond_donors int64 0 55	Lipinski float64 0 4	QED float64 0.01 0.94	stereo_centers int64 0 66	tpsa float64 0 1.68k	AMES float64 0 1	BBB_Martins float64 0.01 1	Bioavailability_Ma float64 0.05 1	CYP1A2_Veith float64 0 1	CYP2C19_Veith float64 0 1	CYP2C9_Substrate_CarbonMangels float64 0 0.81	CYP2C9_Veith float64 0 0.96	CYP2D6_Substrate_CarbonMangels float64 0 0.91	CYP2D6_Veith float64 0 0.99	CYP3A4_Substrate_CarbonMangels float64 0.02 0.96	CYP3A4_Veith float64 0 1	Carcinogens_Lagunin float64 0 0.95	ClinTox float64 0 0.85	DILI float64 0 0.99	HIA_Hou float64 0 1	NR-AR-LBD float64 0 0.98	NR-AR float64 0 0.98	NR-AhR float64 0 0.98	NR-Aromatase float64 0 0.75	NR-ER-LBD float64 0 0.97	NR-ER float64 0 0.97	NR-PPAR-gamma float64 0 0.94	PAMPA_NCATS float64 0 1	Pgp_Broccatelli float64 0 1	SR-ARE float64 0 1	SR-ATAD5 float64 0 0.91	SR-HSE float64 0 0.96	SR-MMP float64 0 0.99	SR-p53 float64 0 0.92	Skin_Reaction float64 0.03 0.99	hERG float64 0 0.98	Caco2_Wang float64 -7.83 -3.56	Clearance_Hepatocyte_AZ float64 -74.8 190	Clearance_Microsome_AZ float64 -104.27 183	Half_Life_Obach float64 -71.23 302	HydrationFreeEnergy_FreeSolv float64 -25.29 3.62	LD50_Zhu float64 0.44 5.32	Lipophilicity_AstraZeneca float64 -5.65 6.17	PPBR_AZ float64 -89.38 125	Solubility_AqSolDB float64 -8.72 1.71	VDss_Lombardo float64 -21.53 62.9	molecular_weight_drugbank_approved_percentile float64 1.43 99.9	logP_drugbank_approved_percentile float64 0.74 100	hydrogen_bond_acceptors_drugbank_approved_percentile float64 1.94 100	hydrogen_bond_donors_drugbank_approved_percentile float64 11.8 99.9	Lipinski_drugbank_approved_percentile float64 0.19 63.8	QED_drugbank_approved_percentile float64 0 100	stereo_centers_drugbank_approved_percentile float64 22.5 100	tpsa_drugbank_approved_percentile float64 1.8 100	AMES_drugbank_approved_percentile float64 0.47 99.8	BBB_Martins_drugbank_approved_percentile float64 0 99.3	Bioavailability_Ma_drugbank_approved_percentile float64 0.31 100	CYP1A2_Veith_drugbank_approved_percentile float64 0.12 100	CYP2C19_Veith_drugbank_approved_percentile float64 0.43 99.7	CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.27 99.8	CYP2C9_Veith_drugbank_approved_percentile float64 0.54 99.3	CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.12 99.5	CYP2D6_Veith_drugbank_approved_percentile float64 0.5 99.9	CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile float64 0.58 100	CYP3A4_Veith_drugbank_approved_percentile float64 0.16 99.9	Carcinogens_Lagunin_drugbank_approved_percentile float64 0 99.9	ClinTox_drugbank_approved_percentile float64 0.12 99.7	DILI_drugbank_approved_percentile float64 0.58 99.6	HIA_Hou_drugbank_approved_percentile float64 0.31 100	NR-AR-LBD_drugbank_approved_percentile float64 0 99.9	NR-AR_drugbank_approved_percentile float64 0.62 99	NR-AhR_drugbank_approved_percentile float64 0.19 99.7	NR-Aromatase_drugbank_approved_percentile float64 0.74 99.3	NR-ER-LBD_drugbank_approved_percentile float64 1.32 99.8	NR-ER_drugbank_approved_percentile float64 1.98 99.7	NR-PPAR-gamma_drugbank_approved_percentile float64 2.29 100	PAMPA_NCATS_drugbank_approved_percentile float64 0.19 100	Pgp_Broccatelli_drugbank_approved_percentile float64 0.16 100	SR-ARE_drugbank_approved_percentile float64 0.5 100	SR-ATAD5_drugbank_approved_percentile float64 0.97 100	SR-HSE_drugbank_approved_percentile float64 0.5 100	SR-MMP_drugbank_approved_percentile float64 0.23 99.9	SR-p53_drugbank_approved_percentile float64 0.23 100	Skin_Reaction_drugbank_approved_percentile float64 0.5 99.7	hERG_drugbank_approved_percentile float64 0.5 98.6	Caco2_Wang_drugbank_approved_percentile float64 0.31 100	Clearance_Hepatocyte_AZ_drugbank_approved_percentile float64 0.7 99.9	Clearance_Microsome_AZ_drugbank_approved_percentile float64 0.12 100	Half_Life_Obach_drugbank_approved_percentile float64 0.04 99.7	HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile float64 0.04 99.9	LD50_Zhu_drugbank_approved_percentile float64 0.08 100	Lipophilicity_AstraZeneca_drugbank_approved_percentile float64 0.04 100	PPBR_AZ_drugbank_approved_percentile float64 0.12 100	Solubility_AqSolDB_drugbank_approved_percentile float64 0.08 99.8	VDss_Lombardo_drugbank_approved_percentile float64 0 99.9
OCC1O[C@H](OC/C=C/c2ccccc2)[C@H](C([C@@H]1O)O)O	Mol_00001	296.319	-0.4837	6	4	4	0.58541	5	99.38	0.376643	0.664733	0.750188	0.00381	0.064351	0.071274	0.005174	0.036667	0.001938	0.168691	0.00025	0.054482	0.083904	0.230104	0.712657	0.033469	0.029768	0.011019	0.019683	0.034955	0.191619	0.005197	0.397309	0.024541	0.134172	0.005559	0.003304	0.006341	0.021682	0.502486	0.131585	-5.6035	63.286349	2.800881	25.398181	-17.879344	2.087999	-0.040252	46.79975	-0.908401	-2.028393	39.433889	18.805739	69.503684	86.021714	63.8038	58.860023	83.966654	66.88639	74.059713	43.582784	43.117487	22.373013	42.109345	25.901512	22.76076	26.560682	10.275301	19.813881	11.67119	21.791392	47.188833	35.478868	21.170997	78.169833	58.743699	37.029857	46.801086	68.514928	78.790229	51.143854	29.197363	33.889104	51.221404	47.266382	23.381155	28.92594	50.213261	58.162078	34.238077	20.589376	72.741373	31.872819	72.159752	3.955021	24.040326	25.513765	19.775107	84.645211	21.054672
O[C@@H]1C(CO[C@H]2OC(CO[C@@]3(O)OC[C@H](C([C@@H]3O)O)O)[C@H](C([C@@H]2O)O)O)O[C@@H]([C@H](C1O)O)OC/C=C/c1ccccc1	Mol_00002	606.574	-4.8762	16	10	1	0.111992	14	257.68	0.193525	0.201393	0.234012	0.000696	0.055294	0.01362	0.007324	0.016984	0.007967	0.298308	0.003158	0.008861	0.049434	0.208397	0.023341	0.03341	0.03416	0.005382	0.01821	0.079329	0.251254	0.003525	0.18279	0.108278	0.153502	0.011586	0.003937	0.024868	0.032775	0.30887	0.490377	-6.894016	50.798237	40.693818	26.101145	-16.488639	2.285205	0.728429	74.908666	-1.868889	-6.195462	89.453276	5.544785	96.374564	96.54905	2.908104	6.24273	97.518418	94.687864	50.988755	12.640558	5.467235	9.383482	39.93796	4.652966	26.444358	11.67119	22.062815	32.183017	24.466848	3.179527	35.789066	33.617681	3.644824	78.131059	62.621171	26.366809	45.792943	85.226832	84.761535	44.086855	18.999612	52.578519	54.556029	58.200853	26.134161	44.552152	57.774331	36.370686	63.047693	3.373401	62.737495	71.423032	72.974021	5.854983	34.742148	37.572703	49.476541	71.306708	5.622334
OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	Mol_00003	372.37	-1.112	9	5	4	0.403111	5	138.07	0.36736	0.283814	0.596892	0.005809	0.039768	0.044241	0.010159	0.031594	0.006393	0.2546	0.004799	0.041278	0.110254	0.508784	0.330636	0.017396	0.025676	0.08909	0.028167	0.025804	0.098445	0.00291	0.260325	0.036186	0.195621	0.013094	0.003938	0.012473	0.064245	0.340536	0.329184	-5.875193	26.398287	10.689133	-13.383601	-16.200797	1.953873	-0.576548	51.584384	-1.577369	-2.576459	58.937573	14.695618	86.254362	90.75223	63.8038	34.121753	83.966654	82.08608	73.206669	17.487398	25.47499	27.336177	34.354401	16.401706	30.205506	23.381155	20.04653	28.732067	26.87088	16.867003	53.392788	54.517255	13.416053	63.357891	52.539744	69.755719	51.803024	60.682435	54.749903	41.101202	23.846452	38.735944	60.604886	60.798759	26.134161	36.176813	68.863901	39.860411	53.08259	14.269097	39.860411	41.450174	14.501745	6.359054	18.340442	18.340442	23.458705	75.339279	18.379217
OC/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O	Mol_00004	520.531	0.0976	11	6	1	0.265282	7	167.53	0.236137	0.067022	0.534233	0.002783	0.061638	0.055551	0.036454	0.032536	0.014993	0.598018	0.105549	0.060784	0.103575	0.737819	0.399733	0.014877	0.034255	0.148421	0.062847	0.027684	0.094611	0.014309	0.304601	0.382902	0.304033	0.034438	0.01792	0.097573	0.130971	0.146517	0.631943	-6.314316	15.43682	43.361771	7.950535	-13.115242	3.004068	0.73985	73.915276	-2.460516	0.387089	83.637069	24.660721	90.732842	93.059325	2.908104	17.758821	89.782862	87.398216	58.006979	3.993796	21.326095	19.736332	41.566499	20.240403	49.476541	23.962776	30.593253	60.64366	56.107018	23.924002	51.6867	67.157813	14.967041	58.704924	62.737495	77.433114	65.219077	62.621171	53.043815	66.653742	25.979062	70.376115	71.772005	75.649477	55.331524	63.125242	79.061652	12.950756	69.523071	7.444746	28.305545	73.555642	51.066305	19.581233	78.867778	37.805351	48.23575	61.613028	40.054285
OCC1O[C@@](O)(O[C@H](c2ccccc2)O)[C@H](C([C@@H]1O)O)O	Mol_00005	302.279	-2.186	8	6	3	0.344817	6	139.84	0.267156	0.709448	0.647772	0.000996	0.032705	0.087649	0.0028	0.026168	0.002594	0.102895	0.000104	0.027779	0.092737	0.106767	0.46533	0.010313	0.02058	0.002454	0.003961	0.025892	0.112707	0.000611	0.141842	0.008579	0.016698	0.000757	0.000592	0.003879	0.007905	0.249111	0.051364	-5.742706	57.169917	6.519749	23.318104	-19.136095	1.579597	-0.789521	34.076721	-0.296288	-5.438881	41.178751	10.236526	82.357503	93.059325	20.918961	26.677007	87.126793	82.667701	62.582396	46.91741	29.817759	11.128344	31.485072	31.950368	16.440481	19.30981	12.214036	10.818147	9.150834	11.981388	49.554091	21.713843	16.130283	48.623497	45.443971	16.905777	28.460644	60.798759	61.070182	20.7057	16.750679	21.015898	14.811943	20.511826	6.669252	23.807677	34.238077	28.576968	22.10159	17.022102	68.514928	36.48701	70.027142	2.830554	7.832493	14.967041	11.283443	90.38387	7.444746
OCC1(O)COC([C@@H]1O)(O)OCC1O[C@@](O)(O[C@H](c2ccccc2)O)[C@H](C([C@@H]1O)O)O	Mol_00006	450.393	-4.4011	13	9	2	0.179406	9	218.99	0.182061	0.377243	0.336963	0.000768	0.036773	0.031411	0.00638	0.021455	0.007523	0.233094	0.001272	0.010911	0.079531	0.104095	0.093926	0.019723	0.031828	0.003938	0.010414	0.068794	0.226138	0.000997	0.15126	0.043526	0.04341	0.00258	0.001721	0.011325	0.015263	0.262386	0.266793	-6.455123	45.924786	23.796724	29.554843	-17.140482	1.695693	0.189523	54.29305	-0.965451	-3.449674	75.222955	6.010081	93.544009	96.064366	9.848779	10.895696	93.951144	93.291974	49.205118	23.032183	10.818147	9.810004	33.03606	11.67119	24.970919	15.316014	21.558744	26.832105	18.922063	4.265219	46.064366	21.093447	7.289647	66.188445	60.72121	22.450562	38.464521	82.977898	83.055448	25.785188	17.371074	40.67468	28.150446	35.750291	15.277239	35.052346	44.590927	30.476929	48.429624	6.010081	58.821249	56.455991	75.494378	4.76929	10.275301	29.817759	26.444358	83.869717	14.424195
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00007	432.381	0.0499	10	6	3	0.331027	5	170.05	0.588779	0.106203	0.275721	0.058884	0.072394	0.083405	0.030946	0.039216	0.058182	0.313828	0.013901	0.048191	0.308802	0.739905	0.399729	0.104724	0.081606	0.228043	0.140563	0.189272	0.28664	0.011516	0.1134	0.127062	0.134384	0.054482	0.023868	0.140828	0.202	0.275687	0.567548	-6.386073	43.204896	8.538295	29.962712	-15.623657	2.612211	0.734557	79.273927	-3.615287	3.49079	72.314851	23.924002	88.91043	93.059325	20.918961	25.164793	83.966654	87.59209	87.320667	6.475378	7.405971	53.974409	44.20318	30.39938	47.266382	27.956572	52.888717	33.191159	35.633967	19.697557	77.006592	67.312912	14.967041	90.926716	83.947266	83.598294	79.488174	93.330748	87.708414	63.047693	14.928267	54.323381	51.260178	81.155487	60.759984	68.28228	85.420706	32.066693	67.351687	6.514153	56.378441	38.580845	75.727026	7.871268	55.641722	37.611477	55.680496	39.046142	64.753781
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00008	594.522	-2.1259	15	9	1	0.141754	10	249.2	0.514414	0.100185	0.143069	0.010993	0.035237	0.02797	0.013688	0.022773	0.041675	0.391555	0.007892	0.019187	0.163341	0.614463	0.065184	0.091515	0.073269	0.078685	0.090853	0.197514	0.300873	0.005853	0.074847	0.110754	0.122599	0.051191	0.013209	0.078285	0.141933	0.208267	0.660463	-6.918045	37.714469	33.999529	42.500895	-16.1063	2.544002	0.709939	83.978845	-3.755478	3.149658	88.871656	10.391625	95.637844	96.064366	2.908104	8.375339	95.52152	94.532765	83.714618	6.203955	2.442807	34.703373	32.45444	10.197751	34.974796	16.634354	47.692904	41.178751	30.709577	8.336565	62.03955	60.64366	6.010081	90.151221	82.00853	68.049632	71.73323	93.485847	88.522683	52.927491	11.826289	52.966266	49.398992	80.535091	49.360217	60.411012	80.069794	21.868941	70.414889	3.295851	51.221404	65.257852	83.830942	6.630477	51.105079	37.262505	62.155874	36.603335	62.000775
OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00009	446.364	0.1422	10	6	3	0.319947	5	187.12	0.155202	0.220249	0.254654	0.041921	0.026615	0.114726	0.018915	0.023503	0.052797	0.143135	0.002609	0.031259	0.413444	0.83996	0.226311	0.045018	0.088911	0.07433	0.03875	0.081566	0.166404	0.017453	0.036232	0.032661	0.099888	0.014912	0.00982	0.01546	0.057508	0.162031	0.23594	-6.823925	1.266869	-7.076851	21.90005	-16.303453	2.666547	-0.990047	79.319721	-2.91101	-0.076799	74.641334	25.009694	88.91043	93.059325	20.918961	23.924002	83.966654	89.918573	44.86235	13.765025	6.281504	50.058162	28.732067	40.67468	39.705312	17.293525	51.376503	16.401706	23.381155	13.299729	83.947266	75.261729	11.360993	83.094223	85.071733	67.235363	56.417216	85.498255	73.982164	69.484296	6.940675	37.495153	44.009306	62.931369	43.427685	38.697169	67.002714	15.19969	45.831718	3.722373	15.781311	19.30981	68.747577	6.16518	59.906941	12.756883	55.79682	52.578519	35.866615
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	Mol_00010	576.859	5.849	6	4	2	0.257173	14	99.38	0.384996	0.744024	0.647224	0.000675	0.098174	0.065813	0.037304	0.12007	0.149503	0.803746	0.086117	0.095791	0.097215	0.167845	0.986379	0.002794	0.00676	0.023089	0.07407	0.030661	0.116018	0.015187	0.71073	0.952468	0.308228	0.002819	0.14608	0.354005	0.019224	0.517808	0.78447	-5.809761	71.747093	70.127971	53.032935	-5.083549	3.406752	4.166948	113.547595	-6.053984	2.358071	87.708414	93.408298	69.503684	86.021714	9.848779	16.828228	97.518418	66.88639	74.873982	50.601008	29.778984	9.073284	49.166344	23.846452	49.786739	53.625436	69.019	88.25126	53.354013	36.176813	50.601008	29.778984	39.201241	21.752617	17.720047	49.437767	67.700659	65.296627	61.884451	67.312912	47.150058	97.324544	72.004653	36.56456	88.98798	80.302443	48.429624	59.790617	77.161691	15.548662	78.286157	87.320667	87.979837	88.677782	90.810392	96.626599	99.844901	5.001939	56.727414
OCC=Cc1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO	Mol_00011	538.546	-0.2876	12	7	1	0.187437	7	187.76	0.265059	0.076715	0.377396	0.003949	0.110749	0.10435	0.047882	0.05432	0.019158	0.631092	0.065519	0.053929	0.072152	0.343302	0.391506	0.010677	0.021142	0.06307	0.030343	0.049099	0.111146	0.009648	0.238493	0.422542	0.126914	0.009488	0.019085	0.040318	0.039391	0.171789	0.67362	-6.540426	25.43264	33.478512	-15.556924	-13.189996	1.884464	0.724896	75.645843	-3.064293	-0.6659	85.032959	20.007755	92.322606	94.377666	2.908104	11.942613	89.782862	89.996123	62.272199	4.730516	12.601784	22.915859	51.570376	36.874758	53.315238	35.556417	34.044203	64.366033	50.213261	21.597518	43.854207	43.195037	14.773168	49.941838	46.452113	64.986429	53.354013	76.424971	60.411012	60.604886	22.915859	72.043428	50.135712	54.594804	56.53354	51.221404	61.341605	16.711904	70.99651	5.389686	38.542071	64.792555	11.826289	18.883288	15.471113	37.495153	50.29081	49.515316	30.825902
OCC1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O	Mol_00012	742.724	-1.8464	18	8	1	0.118844	14	254.14	0.100538	0.079116	0.451018	0.000675	0.02348	0.034459	0.011746	0.028139	0.008499	0.720862	0.062964	0.017825	0.050052	0.623989	0.163292	0.014431	0.042538	0.065137	0.02751	0.029223	0.111352	0.007394	0.235862	0.249756	0.157867	0.037612	0.009291	0.053922	0.089975	0.077902	0.624241	-6.585084	30.071943	55.083015	12.659432	-12.029856	2.731554	0.823263	79.216312	-2.809813	-1.836748	92.865452	10.934471	97.460256	95.288872	2.908104	6.669252	97.518418	94.610314	33.540132	4.924389	16.479256	9.073284	26.987204	12.524234	32.221791	20.977123	22.838309	76.153548	49.786739	7.754944	36.409461	60.915083	9.654905	57.774331	69.135324	65.219077	51.454052	64.249709	60.449787	56.417216	22.799535	63.978286	55.253974	76.929042	42.303218	55.021326	74.44746	2.830554	69.251648	5.079488	44.241954	80.457542	58.355952	27.840248	63.629314	39.35634	55.641722	54.439705	22.644436
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00013	622.62	-0.3523	14	9	1	0.093581	10	236.06	0.45922	0.159621	0.274566	0.012695	0.091761	0.042234	0.047545	0.026862	0.058565	0.553307	0.094552	0.028115	0.180703	0.404234	0.416093	0.119824	0.090482	0.036222	0.096049	0.17962	0.252423	0.023803	0.135997	0.204859	0.201862	0.153597	0.05753	0.293774	0.18166	0.24418	0.634361	-6.706484	75.667607	60.279501	-21.786022	-12.865315	2.463638	1.180644	84.280069	-3.407989	-2.761495	90.422644	19.503684	94.590927	96.064366	2.908104	5.079488	95.52152	94.222567	80.263668	10.35285	7.367197	36.138038	48.041877	15.587437	53.237689	19.813881	53.08259	56.184568	54.749903	12.058938	64.017061	47.770454	15.19969	91.585886	85.149283	55.79682	72.508724	93.020551	84.916634	73.943389	16.479256	61.651803	61.613028	91.818534	77.045366	77.704537	84.024816	27.685149	69.60062	4.420318	80.341218	82.784025	7.173323	21.44242	45.288872	45.133773	62.737495	42.652191	17.448623
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00014	624.592	-1.0159	15	9	1	0.08727	10	245.29	0.479367	0.109313	0.16592	0.010241	0.112908	0.027914	0.038904	0.018644	0.072103	0.465778	0.048732	0.026223	0.140808	0.448618	0.148178	0.098284	0.084193	0.030931	0.073478	0.170468	0.257836	0.015521	0.119327	0.226756	0.18428	0.07155	0.033489	0.122626	0.1452	0.271931	0.643345	-6.82491	49.34029	56.252738	1.088922	-14.15411	2.082274	1.023041	85.486207	-3.186569	-2.666987	90.461419	15.509888	95.637844	96.064366	2.908104	4.730516	95.52152	94.49399	81.42691	6.9019	2.830554	34.082978	51.841799	10.158976	50.523459	13.14463	56.61109	48.390849	46.762311	11.477317	58.627375	50.988755	9.112059	90.577743	84.490112	53.74176	67.62311	92.594029	85.45948	67.584335	15.238465	62.892594	59.092672	84.567662	67.584335	66.304769	80.457542	31.71772	69.910818	3.722373	61.729352	81.388135	39.084917	13.222179	23.885227	42.535867	64.676231	46.91741	17.758821
OC[C@H]1OC([C@H]2Oc3ccccc3NC2=O)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00015	311.29	-1.7715	7	5	4	0.436976	6	128.48	0.356213	0.674183	0.7452	0.004086	0.013145	0.150888	0.002407	0.02979	0.003784	0.225059	0.000123	0.051034	0.205695	0.7284	0.710913	0.014877	0.059881	0.019034	0.011682	0.006646	0.098016	0.001804	0.196562	0.002455	0.034535	0.002803	0.001219	0.009281	0.10188	0.220508	0.187389	-5.481396	36.668425	-6.56959	10.898875	-19.320011	2.266182	-1.387282	39.243027	-1.282864	-9.298354	44.048081	11.08957	77.355564	90.75223	63.8038	38.697169	87.126793	80.224893	72.314851	44.397053	42.148119	23.303606	19.620008	50.484684	15.316014	22.179139	14.850717	26.095386	9.61613	20.783249	67.196588	66.459868	21.132222	58.704924	77.665762	45.986817	39.782862	26.87088	54.439705	33.462582	19.658782	9.228383	23.885227	36.525785	12.175262	32.764637	75.649477	23.536254	40.907328	23.962776	50.523459	19.930206	55.564172	2.71423	33.811555	9.461031	13.842575	79.255525	1.667313
OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O	Mol_00017	386.441	-0.576	8	5	4	0.396138	7	136.68	0.321126	0.608608	0.547932	0.00021	0.018773	0.024817	0.003675	0.017013	0.003797	0.397067	0.002354	0.016369	0.077017	0.131844	0.821986	0.02734	0.080097	0.00289	0.050148	0.044841	0.185876	0.002156	0.425159	0.059351	0.054667	0.002674	0.004916	0.010853	0.011037	0.287293	0.083389	-5.81879	51.749302	5.898009	-1.395033	-14.98617	2.909288	-0.134553	47.620127	-1.360504	-2.158157	61.962001	18.107794	82.357503	90.75223	63.8038	33.307484	89.782862	81.930981	68.204731	38.580845	22.062815	4.303994	24.311749	9.228383	19.581233	11.67119	15.005816	41.566499	22.683211	6.979449	45.017449	24.854595	23.264831	74.602559	83.637069	18.611865	60.876309	74.214812	77.89841	36.331912	30.39938	45.366421	32.221791	36.215587	30.205506	34.276851	39.744087	34.005428	27.413726	15.238465	63.784413	35.556417	34.005428	9.499806	74.292361	24.040326	20.395502	78.208608	20.162854
OC[C@H]1[C@H](CO)Cc2c([C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)c(c(c2)OC)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O	Mol_00018	582.599	-0.4897	13	7	1	0.189684	8	196.99	0.285783	0.152349	0.479539	0.012712	0.061702	0.053505	0.048213	0.070411	0.018068	0.768536	0.0945	0.027374	0.114788	0.502262	0.63893	0.033126	0.037128	0.160114	0.075172	0.0485	0.091171	0.00783	0.263919	0.152672	0.095183	0.059176	0.018515	0.174549	0.178789	0.131135	0.733837	-6.795553	40.34345	50.576779	4.299415	-11.691303	2.178197	0.265882	69.576929	-2.693682	8.266513	88.057387	18.766964	93.544009	94.377666	2.908104	12.097712	91.973633	91.081815	64.676231	9.810004	18.379217	36.138038	41.566499	19.426134	53.354013	40.75223	33.191159	83.637069	54.749903	11.826289	54.362156	54.207057	19.891431	78.092284	65.141528	78.441256	68.010857	76.037224	51.337728	57.076386	24.15665	57.27026	42.80729	82.00853	56.145793	71.07406	83.753393	10.120202	74.059713	3.916247	54.051958	77.820861	45.056223	29.895308	28.770841	30.942226	43.078713	56.998837	87.863513
OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)OC)[C@H](C([C@@H]1O)O)O	Mol_00019	476.434	0.3615	11	5	3	0.333055	5	168.28	0.41819	0.082617	0.461333	0.0321	0.106836	0.104715	0.068442	0.032458	0.023434	0.439283	0.039523	0.062998	0.236761	0.837168	0.599202	0.040485	0.041781	0.253049	0.130543	0.074229	0.102117	0.016715	0.208956	0.320991	0.16987	0.058679	0.023144	0.131662	0.196488	0.165177	0.682415	-6.286527	26.960952	22.978985	35.886776	-14.629383	2.653631	0.771661	81.216959	-3.980545	10.341727	79.410624	26.832105	90.732842	90.75223	20.918961	25.513765	83.966654	87.514541	77.394339	5.118263	17.293525	46.83986	50.872431	37.107406	58.898798	23.885227	38.193098	45.792943	44.397053	25.009694	70.259791	75.029081	19.232261	81.465684	68.670027	85.032959	78.169833	84.567662	56.649864	68.786351	20.62815	67.468011	56.688639	81.969756	59.98449	67.235363	85.188057	15.548662	71.267933	7.716169	40.403257	55.951919	79.95347	11.08957	58.511051	38.348197	58.084529	32.338116	91.77976
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00020	488.442	-2.6941	13	8	2	0.116367	10	215.83	0.271327	0.201464	0.119535	0.005588	0.078105	0.029178	0.016334	0.021876	0.056654	0.306198	0.005166	0.011828	0.090181	0.309969	0.074606	0.092526	0.101393	0.010121	0.019743	0.167529	0.30115	0.002786	0.088209	0.0674	0.102245	0.023416	0.006695	0.031233	0.065282	0.260358	0.376422	-6.923179	49.626289	38.843061	2.791254	-16.610405	1.729112	0.120792	67.78638	-2.172551	-3.383075	80.496316	9.422257	93.544009	95.288872	9.848779	6.591702	95.52152	93.0981	63.086468	12.640558	1.744862	26.987204	45.017449	10.856921	37.495153	15.548662	52.578519	32.531989	27.491276	4.885615	48.701047	40.829779	6.24273	90.151221	86.428848	35.440093	46.91741	92.516479	88.522683	40.364482	12.795657	46.723536	44.435828	70.453664	36.293137	48.080651	69.174098	30.205506	56.688639	3.257076	62.000775	69.872043	42.225669	5.661109	11.167119	28.654517	40.558356	66.537418	14.850717
OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1Oc2ccccc2N(C1=O)O	Mol_00021	327.289	-1.9878	8	5	4	0.393458	6	139.92	0.812862	0.679487	0.795235	0.004419	0.026159	0.155748	0.004394	0.020465	0.002777	0.304432	0.000202	0.085373	0.412021	0.777066	0.796651	0.011209	0.036728	0.03438	0.030998	0.01058	0.089725	0.002162	0.29582	0.00552	0.064422	0.004897	0.000955	0.013709	0.206558	0.31803	0.272325	-5.614969	40.965784	-0.40476	6.834275	-18.878036	2.33435	-1.682048	42.59074	-1.283138	-6.298295	48.545948	10.663048	82.357503	90.75223	63.8038	33.11361	87.126793	82.667701	94.998061	44.901124	50.174486	24.195425	28.460644	51.880574	21.326095	14.46297	12.795657	32.415665	10.856921	32.958511	83.869717	69.67817	22.605661	50.872431	64.676231	55.176425	53.431563	37.262505	50.717332	36.409461	25.513765	16.091508	34.974796	45.250097	9.732454	37.184955	85.692129	37.30128	49.011245	20.395502	54.672354	28.26677	49.321442	3.024428	37.766576	7.250872	16.091508	79.255525	5.428461
OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)O)O)[C@H](C([C@@H]1O)O)O	Mol_00022	478.406	-0.2359	12	7	2	0.2379	5	199.51	0.632149	0.071581	0.304502	0.033532	0.05361	0.060426	0.042243	0.026858	0.023304	0.370518	0.02688	0.049306	0.271885	0.834419	0.425037	0.068303	0.049737	0.245857	0.160116	0.136718	0.143855	0.015392	0.12299	0.206856	0.19545	0.082212	0.026575	0.133333	0.271106	0.247618	0.63255	-6.490285	22.227076	13.86165	43.768317	-15.338964	2.702773	0.442743	77.791675	-3.61582	11.034822	79.604498	20.589376	92.322606	94.377666	9.848779	15.12214	83.966654	91.314463	89.336952	4.459093	9.034509	47.266382	39.27879	21.830167	51.609151	19.813881	38.115549	38.929818	40.558356	20.279178	74.059713	74.951532	15.277239	87.785964	73.05157	84.567662	81.233036	90.887941	69.251648	67.468011	15.432338	61.884451	60.604886	86.079876	63.125242	67.429236	89.143079	28.305545	69.561846	5.738658	35.013571	44.86235	84.451338	8.569213	61.768127	33.695231	53.392788	39.046142	92.516479
OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)O)OC)[C@H](C([C@@H]1O)O)O	Mol_00023	492.433	0.0671	12	6	2	0.272007	5	188.51	0.471104	0.079156	0.35593	0.034284	0.078094	0.078433	0.059812	0.033443	0.024573	0.413876	0.049362	0.054346	0.251253	0.849112	0.504925	0.054241	0.044796	0.22705	0.139048	0.099461	0.102761	0.016315	0.157136	0.308342	0.190683	0.063106	0.025094	0.12379	0.229952	0.193697	0.689662	-6.397013	23.306042	24.491189	47.728479	-14.773192	2.705473	0.697986	79.877152	-3.919421	14.006852	80.884064	24.117875	92.322606	93.059325	9.848779	18.185343	83.966654	90.073672	80.535091	4.924389	11.865064	47.537805	45.017449	28.305545	56.53354	24.583172	39.007367	43.078713	46.83986	21.791392	72.082202	76.075998	17.1772	85.304382	70.065917	83.559519	79.255525	88.018612	57.153936	68.437379	17.526173	66.731291	60.100814	82.784025	61.845677	66.343544	87.398216	19.542458	71.500582	6.475378	35.982939	56.998837	86.583947	10.314075	62.000775	37.146181	56.417216	33.462582	95.347034
CCCCCC(C=C)O	Mol_00024	128.215	2.1136	1	1	4	0.443876	1	20.23	0.017662	0.981809	0.682709	0.679632	0.284526	0.107432	0.099958	0.301573	0.045496	0.208854	0.009557	0.553358	0.003391	0.056809	0.999986	0.000326	0.011767	0.005397	0.004525	0.000912	0.027996	0.001881	0.944542	0.10114	0.007833	0.000203	0.033627	0.017289	0.000942	0.527132	0.178391	-4.344707	74.062965	24.662668	53.69679	-4.459079	1.984681	2.269675	66.421497	-1.526757	27.568302	6.010081	47.343932	6.649864	36.680884	63.8038	39.550213	54.808065	9.732454	6.9019	87.010469	33.889104	88.32881	71.461807	37.96045	65.335401	74.641334	48.662272	24.738271	32.066693	90.887941	6.475378	13.299729	95.967429	4.808065	28.887166	26.366809	30.050407	6.126406	10.934471	33.889104	77.937185	51.454052	7.367197	10.158976	67.584335	39.860411	12.252811	60.604886	40.209383	89.530826	79.526948	57.153936	88.096161	91.004265	19.30981	65.839473	39.201241	75.998449	98.875533
CCCCCC(O[C@H]1OC(CO)[C@H](C([C@@H]1O)O)O)C=C	Mol_00025	290.356	-0.0622	6	4	4	0.369045	6	99.38	0.35879	0.721262	0.693095	0.00288	0.07155	0.043404	0.013237	0.067179	0.005956	0.243467	0.000885	0.06029	0.053496	0.143597	0.769692	0.008189	0.009346	0.002809	0.015955	0.01754	0.110595	0.007864	0.395787	0.087124	0.117756	0.002332	0.006739	0.013747	0.028731	0.435074	0.24357	-5.324175	68.914332	12.996037	26.139727	-14.094958	1.68761	0.694602	54.573597	-1.451985	1.029871	37.689027	22.217914	69.503684	86.021714	63.8038	30.011632	87.126793	66.88639	72.586274	48.196976	35.246219	20.007755	44.086855	15.936409	34.5095	39.782862	19.154711	27.801473	16.867003	23.846452	38.115549	26.444358	22.10159	42.768515	23.652579	18.224118	43.970531	49.282668	60.217138	57.115161	29.158589	49.747964	48.662272	34.276851	36.448236	37.184955	55.098876	51.260178	46.452113	30.515704	76.347421	43.737883	73.012796	13.571152	10.042652	37.107406	26.754556	77.045366	45.366421
CCCCCC(O[C@H]1OC(CO[C@H]2OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C	Mol_00026	452.497	-2.238	11	7	2	0.133129	11	178.53	0.209176	0.226006	0.278453	0.00054	0.063146	0.014175	0.013582	0.027395	0.011715	0.379054	0.003509	0.011939	0.025408	0.14469	0.04404	0.014234	0.01601	0.00362	0.01686	0.061443	0.193473	0.002544	0.200915	0.209966	0.179085	0.004321	0.005514	0.019352	0.035133	0.370684	0.48969	-6.34952	58.512251	34.815311	15.506416	-13.940053	1.301923	0.93462	69.411673	-2.144894	-4.715381	75.727026	10.042652	90.732842	94.377666	9.848779	7.405971	96.471501	88.794106	53.354013	14.152772	7.56107	8.026367	41.837922	4.808065	34.858472	20.317953	27.103528	39.821636	25.164793	4.924389	22.76076	26.754556	4.885615	57.541683	38.154323	21.093447	44.629701	80.651415	79.139201	38.813494	20.085304	62.155874	58.239628	43.46646	32.338116	41.295076	59.092672	44.048081	63.008918	6.9019	69.445522	65.994572	61.806902	14.424195	3.683598	40.946103	42.884839	66.770066	9.69368
CCCCCC(O[C@H]1OC(CO[C@@]2(O)OC[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C	Mol_00027	438.47	-2.2789	11	7	2	0.110984	10	178.53	0.240022	0.354826	0.359347	0.000663	0.073032	0.019566	0.014132	0.036135	0.011274	0.350732	0.004749	0.010496	0.062218	0.114973	0.122275	0.015359	0.018114	0.003149	0.013987	0.055393	0.176611	0.003426	0.234242	0.166879	0.127184	0.003863	0.004291	0.021676	0.04168	0.356427	0.456547	-6.133552	59.821859	33.677303	17.009989	-14.180716	1.493624	1.106738	72.721284	-2.202836	-1.912006	73.361768	10.042652	90.732842	94.377666	9.848779	6.203955	95.52152	88.794106	58.472276	21.519969	11.942613	8.879411	44.20318	6.785576	35.362544	26.366809	26.677007	36.874758	26.87088	4.071345	41.062427	22.721985	8.181466	59.674292	41.799147	19.542458	41.954246	78.867778	76.037224	43.776658	22.528112	58.743699	50.174486	41.4114	28.034122	42.80729	62.310973	42.419542	61.496704	10.158976	70.221016	64.870105	63.823187	13.105855	6.397829	44.086855	47.033734	66.110896	21.907716
CCCCCC(O[C@H]1OC(CO[C@H]2OC(CO[C@@]3(O)OC[C@H](C([C@@H]3O)O)O)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C=C	Mol_00028	600.611	-4.4547	16	10	1	0.054303	15	257.68	0.194181	0.199427	0.183638	0.000366	0.0555	0.007926	0.009348	0.021849	0.013741	0.384127	0.006631	0.005417	0.030925	0.107308	0.024579	0.018149	0.023503	0.002518	0.016431	0.097162	0.239363	0.002217	0.154745	0.274932	0.158224	0.00605	0.00483	0.024398	0.034809	0.363318	0.512943	-6.660254	55.524535	50.367119	11.889621	-14.196342	1.479038	1.434447	83.613783	-2.640555	-3.926996	89.065529	5.971307	96.374564	96.54905	2.908104	3.373401	97.94494	94.687864	50.988755	12.601784	3.45095	6.475378	40.131834	2.597906	29.430012	15.548662	29.623885	40.442032	29.197363	1.899961	26.521908	21.752617	3.838697	64.482358	49.70919	17.022102	44.435828	87.785964	84.024816	36.680884	17.448623	65.063978	55.331524	48.429624	30.089182	44.280729	58.898798	43.272586	64.559907	4.76929	66.731291	77.743311	57.309035	13.028306	6.281504	49.437767	61.341605	57.890655	12.214036
C[C@@H](OC1OC(COS(=O)(=O)O)C(C(C1O)O)O)CC[C@H]1C(=CC(=O)CC1(C)C)C	Mol_00029	452.522	0.3602	9	4	4	0.378612	7	159.82	0.540661	0.661879	0.710079	0.001589	0.082191	0.058485	0.03188	0.041535	0.008207	0.561236	0.032755	0.173005	0.202899	0.400693	0.963021	0.009788	0.023828	0.013812	0.082003	0.051905	0.118198	0.013958	0.719972	0.216054	0.220031	0.004724	0.023228	0.185717	0.043949	0.346332	0.214525	-5.727816	33.770968	13.375977	52.623933	-11.6187	2.803119	0.586647	71.858361	-1.144928	-1.157237	75.765801	26.793331	86.254362	86.021714	63.8038	31.174874	89.782862	86.428848	85.226832	43.311361	38.037999	14.618069	46.335789	21.054672	47.731679	29.623885	22.489337	56.843738	42.264444	53.586661	67.002714	47.731679	32.183017	47.266382	49.980613	40.170609	69.755719	77.665762	62.69872	66.265995	47.731679	62.349748	63.590539	44.901124	60.06204	72.004653	63.047693	40.907328	43.970531	17.526173	47.615355	44.20318	87.902288	30.709577	68.204731	35.750291	45.909267	80.961613	26.987204
CC/C=C\CCOC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)O)O	Mol_00030	394.417	-2.3775	10	6	3	0.193936	9	158.3	0.280285	0.328482	0.439666	0.000115	0.022265	0.010629	0.002333	0.013764	0.000489	0.311734	0.000355	0.040681	0.016662	0.159975	0.317658	0.011	0.007837	0.000803	0.023411	0.01275	0.05541	0.007271	0.233779	0.037456	0.274065	0.000609	0.007824	0.003901	0.013523	0.49488	0.137856	-6.182904	53.265053	20.293319	7.519299	-14.847196	1.662513	0.207451	54.551332	-1.043719	-4.606604	64.249709	9.926328	88.91043	93.059325	20.918961	12.252811	93.951144	86.157425	64.055836	19.930206	15.897635	2.830554	26.366809	3.489725	15.005816	7.599845	4.342769	32.958511	13.338503	16.711904	16.711904	29.042264	13.183404	50.601008	20.317953	7.522295	49.088794	41.876696	30.127957	56.223342	22.528112	38.891043	69.096549	18.069019	39.588988	23.807677	43.001163	57.19271	35.16867	9.499806	65.141528	53.276464	50.717332	10.003877	9.344707	30.050407	26.677007	82.667701	9.965103
CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC(C2C)[C@]1(C)CC[C@H](CC1)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)C	Mol_00031	566.864	5.9289	6	4	2	0.261662	12	99.38	0.347587	0.599624	0.5844	0.000756	0.010041	0.037282	0.010421	0.148533	0.064938	0.752281	0.027026	0.030618	0.098175	0.079312	0.793736	0.006982	0.008556	0.007908	0.078647	0.073575	0.17185	0.00967	0.696417	0.937658	0.229546	0.005825	0.080667	0.300753	0.044877	0.497408	0.848175	-5.867288	76.931943	60.557154	48.817765	-5.677537	3.078583	3.952577	109.303435	-6.057618	0.332041	86.971694	93.83482	69.503684	86.021714	9.848779	17.25475	96.859248	66.88639	71.345483	37.650252	24.389298	9.61613	16.362931	13.377278	30.283055	58.860023	54.866227	81.039162	40.558356	12.911981	50.833656	17.25475	22.566886	39.240016	21.946491	32.299341	69.135324	84.412563	75.10663	60.682435	46.18069	96.393951	64.559907	48.041877	81.969756	77.89841	63.319116	57.502908	81.620783	14.385421	81.116712	82.861574	86.85537	84.955409	82.241179	94.726638	98.991857	5.001939	39.433889
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@@H]1O)O)O.COc1cc(C=O)ccc1O	Mol_00032	466.439	-0.1003	11	5	3	0.344987	5	172.21	0.403101	0.094162	0.368719	0.007595	0.048705	0.090855	0.026413	0.039574	0.025196	0.431063	0.010222	0.042903	0.116429	0.513726	0.204273	0.029462	0.057066	0.02249	0.02543	0.056683	0.183684	0.008407	0.146053	0.131858	0.061698	0.017974	0.00893	0.043119	0.143767	0.17793	0.472143	-6.40625	29.51487	21.430194	15.545764	-14.428086	1.400847	0.731908	73.035006	-3.275522	5.651563	77.743311	21.868941	90.732842	90.75223	20.918961	26.715781	83.966654	87.941062	76.463746	5.816208	12.175262	30.632028	37.727801	33.11361	45.172547	28.111671	39.240016	44.823575	32.493214	17.720047	54.749903	54.749903	10.740597	76.192323	76.50252	49.166344	50.096937	79.255525	77.433114	58.278402	16.944552	54.788678	34.393176	66.22722	41.760372	52.190772	80.224893	17.603722	62.000775	6.320279	43.660333	54.439705	61.884451	11.74874	5.040713	37.572703	47.150058	45.172547	78.363707
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1C[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00033	460.476	-2.0278	11	8	2	0.20953	10	189.53	0.268725	0.206187	0.224274	0.002409	0.032447	0.030663	0.007539	0.041486	0.023424	0.435535	0.005361	0.006997	0.068562	0.068143	0.178175	0.040205	0.067631	0.012544	0.023869	0.183487	0.347368	0.001922	0.082607	0.036138	0.043028	0.017015	0.006312	0.048193	0.031971	0.219189	0.357781	-6.827374	63.974254	13.634171	-8.347351	-14.861351	1.890568	0.127617	58.408253	-1.866911	-5.901688	77.084141	10.585498	90.732842	95.288872	9.848779	13.183404	95.52152	90.189996	62.815045	12.911981	5.195812	18.534316	31.329973	11.477317	26.87088	29.623885	38.193098	45.366421	27.840248	2.365258	42.884839	15.19969	10.081427	81.34936	80.535091	38.658395	49.243893	93.136875	90.810392	34.276851	12.524234	38.697169	27.879023	65.296627	35.16867	53.74176	57.309035	23.187282	55.719271	3.683598	73.012796	44.668476	21.713843	10.003877	15.664986	28.770841	30.283055	71.306708	6.010081
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	Mol_00038	476.475	-2.3884	12	7	2	0.21126	10	187.76	0.213482	0.191901	0.2115	0.000648	0.033893	0.030343	0.00689	0.029734	0.013534	0.433403	0.002498	0.007247	0.045811	0.087268	0.061964	0.014935	0.04549	0.008257	0.010151	0.117063	0.332304	0.000967	0.116513	0.071336	0.048202	0.004788	0.002595	0.011515	0.021316	0.238538	0.418411	-6.740541	39.857255	25.793296	-7.034066	-15.929071	1.556281	-0.09003	60.594723	-2.019134	-7.774715	79.449399	9.926328	92.322606	94.377666	9.848779	13.260954	95.52152	89.996123	54.207057	12.175262	4.342769	8.879411	31.834044	11.360993	25.746413	22.179139	29.507561	45.094998	23.070958	2.442807	34.121753	18.689415	5.854983	58.782474	70.492439	32.725863	38.115549	89.375727	90.112447	25.281117	14.967041	47.266382	29.66266	45.017449	20.085304	35.284994	50.019387	26.754556	59.596743	4.303994	53.547887	57.890655	23.807677	7.134548	7.522295	24.738271	32.144242	69.057774	3.063203
O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O	Mol_00041	624.592	-1.0159	15	9	1	0.08727	10	245.29	0.5125	0.115779	0.165542	0.01207	0.112394	0.026871	0.039012	0.021019	0.073886	0.466507	0.037325	0.022264	0.139274	0.419509	0.147626	0.116337	0.084796	0.037965	0.083662	0.210849	0.291344	0.01661	0.125768	0.224966	0.188261	0.078954	0.036315	0.143995	0.162978	0.292739	0.669163	-6.821251	50.488102	57.383998	-1.839743	-14.133811	2.028143	1.082846	86.924747	-3.22607	-3.121066	90.461419	15.509888	95.637844	96.064366	2.908104	4.730516	95.52152	94.49399	83.559519	7.367197	2.830554	35.633967	51.803024	9.965103	50.601008	15.005816	56.882513	48.390849	43.505235	9.61613	58.472276	48.817371	9.073284	91.508337	84.528887	56.572315	70.143466	93.912369	88.057387	68.747577	15.703761	62.853819	59.751842	85.692129	68.825126	68.553703	82.08608	34.548275	70.686313	3.722373	62.504847	81.698333	32.997286	13.454827	21.170997	43.660333	67.506786	46.103141	15.975184
OCC1OC(O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)C(C(C1O)O)O	Mol_00042	372.458	0.5331	7	4	4	0.537391	7	116.45	0.461943	0.760468	0.783361	0.000566	0.066985	0.057121	0.017026	0.050994	0.00329	0.648538	0.009605	0.070172	0.093531	0.174637	0.990923	0.005761	0.017538	0.010757	0.070352	0.025538	0.089061	0.016592	0.777477	0.218391	0.163926	0.002071	0.028545	0.045705	0.012486	0.292532	0.149503	-5.505994	58.104389	8.711884	3.503409	-11.565196	2.904483	1.034413	61.013506	-2.063285	-3.7168	58.937573	28.26677	77.355564	86.021714	63.8038	52.035673	89.782862	76.269872	80.379992	52.074447	48.003102	8.259015	42.962389	20.666925	38.464521	33.927879	13.958899	66.96394	32.066693	28.034122	49.747964	30.748352	42.380768	34.936022	40.791004	36.56456	66.770066	60.333463	50.096937	68.747577	51.996898	62.582396	55.951919	32.803412	64.366033	53.16014	41.721598	34.470725	36.719659	23.226057	69.212873	38.929818	43.38891	31.252423	73.904614	42.768515	32.37689	68.243505	13.028306
COc1cc(NC(=O)[C@H](CC(=O)O)O)c(cc1OC)O	Mol_00043	285.252	0.1835	6	4	4	0.549328	1	125.32	0.30264	0.579124	0.753099	0.007969	0.002717	0.244561	0.004823	0.028084	0.002035	0.122315	0.001041	0.108094	0.100907	0.418194	0.939403	0.013775	0.05815	0.027109	0.001465	0.003117	0.029884	0.002068	0.024428	0.007188	0.033483	0.002499	0.004891	0.002192	0.012836	0.305747	0.033457	-6.094108	18.479651	-26.047323	-15.460492	-16.52762	1.830947	-2.413339	47.336762	-1.038611	-0.700369	36.138038	25.397441	69.503684	86.021714	63.8038	54.207057	54.808065	79.643273	66.614967	36.060489	43.350136	31.05855	5.932532	70.298565	22.334238	20.977123	10.546724	13.532377	18.069019	40.248158	51.260178	48.662272	29.197363	57.076386	76.967817	51.803024	18.224118	14.811943	12.40791	35.595192	4.808065	19.426134	23.41993	35.013571	30.089182	19.038387	42.031795	35.750291	17.564948	10.546724	31.368748	5.50601	12.020163	5.777433	13.648701	2.597906	20.201629	82.784025	30.554478
OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](O)[C@@H]2[C@H]3O2)[C@H](C([C@@H]1O)O)O	Mol_00044	332.305	-2.9528	9	5	4	0.342853	11	141.37	0.18945	0.571644	0.478421	0.000325	0.061536	0.018192	0.001686	0.019173	0.002684	0.170696	0.000194	0.001697	0.033947	0.140781	0.372243	0.037726	0.051785	0.006628	0.039415	0.054661	0.248642	0.000881	0.065909	0.001944	0.086499	0.009965	0.000675	0.013761	0.039862	0.252846	0.079181	-6.352609	76.738817	-6.376128	5.049905	-19.790553	2.569565	-0.966737	30.182631	0.054764	-6.001317	49.592865	8.840636	86.254362	90.75223	63.8038	26.405584	96.471501	83.210547	50.36836	35.323769	18.340442	5.893757	41.527724	6.320279	12.40791	13.571152	12.524234	20.124079	10.701822	0.387747	28.615743	26.095386	14.269097	80.379992	74.214812	29.313687	56.843738	78.751454	84.490112	24.117875	10.663048	7.677394	40.635905	55.525397	7.367197	37.184955	61.574254	29.352462	26.754556	6.863125	81.000388	20.162854	46.529663	2.248934	53.16014	12.873207	9.499806	92.787902	5.854983
C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O	Mol_00045	318.457	4.0109	2	2	4	0.718203	7	57.53	0.013807	0.285363	0.725663	0.011799	0.014943	0.232614	0.017263	0.154279	0.006929	0.689943	0.00438	0.016272	0.069637	0.108208	0.994056	0.19345	0.447665	0.011932	0.040536	0.111868	0.402219	0.112483	0.7644	0.157834	0.282492	0.002959	0.025406	0.043016	0.040842	0.304529	0.16708	-4.883107	24.721007	-17.662546	17.036122	-7.410896	2.231393	1.653042	84.241156	-3.875079	-8.541639	46.529663	77.588212	16.382319	60.856921	63.8038	77.394339	89.782862	35.808453	4.924389	17.642497	39.821636	35.362544	21.093447	68.437379	38.542071	59.596743	20.589376	71.65568	26.444358	6.9019	43.272586	21.791392	46.878635	93.020551	94.610314	37.921675	57.464133	89.065529	92.981776	92.051183	50.833656	57.813106	69.910818	37.262505	62.1171	52.113222	62.03955	35.750291	38.891043	56.223342	37.96045	10.430399	63.900737	71.888329	31.562621	53.470337	62.69872	34.121753	2.13261
OCC1O[C@H](O[C@@H]2OC=CC3C2[C@@H](CO)[C@H](C3)O)[C@H](C([C@@H]1O)O)O	Mol_00046	348.348	-2.7216	9	6	3	0.31847	10	149.07	0.222348	0.479262	0.415571	0.000597	0.037372	0.016355	0.002393	0.023009	0.00389	0.194337	0.0005	0.004106	0.038866	0.123554	0.382823	0.048196	0.055089	0.007695	0.045041	0.078778	0.24102	0.001526	0.071994	0.003879	0.070398	0.010477	0.001757	0.017172	0.043061	0.246146	0.08656	-6.458162	71.698696	-4.271385	7.616813	-17.697968	2.422754	-0.915055	32.095451	-0.089779	-4.275162	53.005041	9.344707	86.254362	93.059325	20.918961	23.730128	95.52152	84.683986	55.79682	29.274913	14.734393	8.452889	33.307484	5.699884	15.238465	16.867003	15.19969	22.915859	14.695618	1.512214	31.446297	23.768903	14.46297	84.218689	75.727026	31.795269	58.976347	85.188057	84.063591	31.05855	11.477317	13.260954	36.525785	56.417216	15.393563	39.782862	62.77627	28.150446	28.072896	6.010081	78.247383	22.993408	50.872431	4.071345	43.156262	13.687476	10.507949	91.896084	10.973245

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ANPDB + ADMET-AI

African natural products from ANPDB with ADMET-AI predicted pharmacokinetic, toxicity, and drug-likeness properties for virtual screening, cheminformatics.

Original data: https://african-compounds.org/anpdb/ ANPDB paper: https://doi.org/10.1093/nar/gkaf1186

ADMET predictions: https://github.com/swansonk14/admet_ai ADMET-AI uses Chemprop models trained on TDC ADMET datasets.

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