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half-of-chembl-2025-randomized-smiles-cleaned-rdkit-descriptors

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train · 1.16M rows

smiles string	MaxAbsEStateIndex float64	MaxEStateIndex float64	MinAbsEStateIndex float64	MinEStateIndex float64	qed float64	SPS float64	MolWt float64	HeavyAtomMolWt float64	ExactMolWt float64	NumValenceElectrons int64	MaxPartialCharge float64	MinPartialCharge float64	MaxAbsPartialCharge float64	MinAbsPartialCharge float64	FpDensityMorgan1 float64	FpDensityMorgan2 float64	FpDensityMorgan3 float64	BCUT2D_MWHI float64	BCUT2D_MWLOW float64	BCUT2D_CHGHI float64	BCUT2D_CHGLO float64	BCUT2D_LOGPHI float64	BCUT2D_LOGPLOW float64	BCUT2D_MRHI float64	BCUT2D_MRLOW float64	AvgIpc float64	BalabanJ float64	BertzCT float64	Chi0 float64	Chi0n float64	Chi0v float64	Chi1 float64	Chi1n float64	Chi1v float64	Chi2n float64	Chi2v float64	Chi3n float64	Chi3v float64	Chi4n float64	Chi4v float64	HallKierAlpha float64	Ipc float64	Kappa1 float64	Kappa2 float64	Kappa3 float64	LabuteASA float64	PEOE_VSA1 float64	PEOE_VSA10 float64	PEOE_VSA11 float64	PEOE_VSA12 float64	PEOE_VSA13 float64	PEOE_VSA14 float64	PEOE_VSA2 float64	PEOE_VSA3 float64	PEOE_VSA4 float64	PEOE_VSA5 float64	PEOE_VSA6 float64	PEOE_VSA7 float64	PEOE_VSA8 float64	PEOE_VSA9 float64	SMR_VSA1 float64	SMR_VSA10 float64	SMR_VSA2 float64	SMR_VSA3 float64	SMR_VSA4 float64	SMR_VSA5 float64	SMR_VSA6 float64	SMR_VSA7 float64	SMR_VSA9 float64	SlogP_VSA1 float64	SlogP_VSA10 float64	SlogP_VSA11 float64	SlogP_VSA12 float64	SlogP_VSA2 float64	SlogP_VSA3 float64	SlogP_VSA4 float64	SlogP_VSA5 float64	SlogP_VSA6 float64	SlogP_VSA7 float64	SlogP_VSA8 float64	TPSA float64	EState_VSA1 float64	EState_VSA10 float64	EState_VSA2 float64	EState_VSA3 float64	EState_VSA4 float64	EState_VSA5 float64	EState_VSA6 float64	EState_VSA7 float64	EState_VSA8 float64	EState_VSA9 float64	VSA_EState1 float64	VSA_EState10 float64	VSA_EState2 float64	VSA_EState3 float64	VSA_EState4 float64	VSA_EState5 float64	VSA_EState6 float64	VSA_EState7 float64	VSA_EState8 float64	VSA_EState9 float64	FractionCSP3 float64	HeavyAtomCount int64	NHOHCount int64	NOCount int64	NumAliphaticCarbocycles int64	NumAliphaticHeterocycles int64	NumAliphaticRings int64	NumAmideBonds int64	NumAromaticCarbocycles int64	NumAromaticHeterocycles int64	NumAromaticRings int64	NumAtomStereoCenters int64	NumBridgeheadAtoms int64	NumHAcceptors int64	NumHDonors int64	NumHeteroatoms int64	NumHeterocycles int64	NumRotatableBonds int64	NumSaturatedCarbocycles int64	NumSaturatedHeterocycles int64	NumSaturatedRings int64	NumSpiroAtoms int64	NumUnspecifiedAtomStereoCenters int64	Phi float64	RingCount int64	MolLogP float64	MolMR float64	fr_Al_COO int64	fr_Al_OH int64	fr_Al_OH_noTert int64	fr_ArN int64	fr_Ar_COO int64	fr_Ar_N int64	fr_Ar_NH int64	fr_Ar_OH int64	fr_COO int64	fr_COO2 int64	fr_C_O int64	fr_C_O_noCOO int64	fr_Imine int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_Ndealkylation1 int64	fr_Ndealkylation2 int64	fr_Nhpyrrole int64	fr_alkyl_carbamate int64	fr_alkyl_halide int64	fr_allylic_oxid int64	fr_amide int64	fr_amidine int64	fr_aniline int64	fr_aryl_methyl int64	fr_benzene int64	fr_bicyclic int64	fr_ester int64	fr_ether int64	fr_furan int64	fr_halogen int64	fr_hdrzone int64	fr_imidazole int64	fr_imide int64	fr_ketone int64	fr_ketone_Topliss int64	fr_methoxy int64	fr_nitrile int64	fr_nitro int64	fr_oxazole int64	fr_oxime int64	fr_para_hydroxylation int64	fr_phenol int64	fr_phenol_noOrthoHbond int64	fr_phos_acid int64	fr_phos_ester int64	fr_piperdine int64	fr_piperzine int64	fr_pyridine int64	fr_sulfide int64	fr_sulfonamd int64	fr_thiazole int64	fr_thiophene int64	fr_unbrch_alkane int64	fr_urea int64
O=C1N(c2ccccc2N(C(N1CC(=O)Nc1cccc(c1)-c1nc(C)sc1)=O)CC(C(C)(C)C)=O)C1CCCCC1	14.207845	14.207845	0.109002	-0.69676	0.324859	16.333333	587.746	550.45	587.256626	220	0.333115	-0.324512	0.333115	0.324512	0.928571	1.642857	2.309524	32.133482	9.901913	2.423249	-2.350951	2.383748	-2.544375	7.094104	-0.124344	3.379399	1.466713	1,504.264911	30.017933	24.553346	25.369843	20.023896	14.396828	15.276481	11.94191	13.004137	7.771764	8.545274	5.417155	6.039181	-4.05	2,304,319,435.48733	29.442639	12.050936	6.230915	250.073408	5.316789	6.544756	5.783245	5.90718	0	12.062229	19.388894	19.472963	0	11.336786	64.299145	44.030849	28.087732	28.621081	19.178149	52.151598	0	9.883888	5.41499	65.840898	28.206121	58.918623	11.257379	15.116608	26.651233	0	11.336786	52.767896	9.589074	12.338728	57.882943	53.910999	0	11.257379	102.92	29.929156	19.178149	18.369842	17.062159	53.269021	4.89991	55.207008	42.635635	10.300767	0	0	1.543642	63.426115	5.744304	2.574778	-0.664196	13.166019	4.658167	6.634505	0	0.40625	42	1	9	1	1	2	5	2	1	3	0	0	6	1	10	2	7	1	0	1	0	0	8.447889	5	6.87352	166.0167	0	0	0	0	0	1	0	0	0	0	4	4	0	4	1	0	0	0	0	0	0	0	5	0	3	1	2	1	0	0	0	0	0	0	1	1	1	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	1	0	0	2
c1(C)ccc(cc1)/C=C/C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2)CC1	12.698275	12.698275	0.072203	0.072203	0.491999	15.870968	430.979	403.763	430.181191	158	0.246161	-0.336593	0.336593	0.246161	0.83871	1.451613	2.096774	35.495692	9.961555	2.270841	-2.391749	2.300228	-2.4903	6.300947	-0.127406	2.810185	1.4415	1,021.096291	21.631181	17.746671	18.5026	15.097357	10.681275	11.059239	7.970043	8.406479	5.787847	6.039824	4.045481	4.171469	-2.88	14,338,507.77714	21.355784	9.95127	5.433675	189.119092	4.89991	0	0	5.90718	0	0	9.694447	0	0	0	83.894429	41.822846	37.277679	6.041841	4.794537	23.58414	0	9.799819	0	12.965578	26.179026	112.215231	0	0	0	0	11.60094	41.886025	4.794537	6.923737	28.295647	84.938792	5.022633	6.07602	23.55	0	4.794537	11.949021	13.089513	23.675598	16.690354	6.07602	41.307765	60.354583	11.60094	0	6.119542	17.08433	0.741983	4.732622	0.072203	26.963312	3.586142	5.144311	0	0.222222	31	0	3	0	1	1	1	3	0	3	1	0	2	0	4	1	5	0	1	1	0	1	6.855393	4	5.59542	128.103	0	0	0	0	0	0	0	0	0	0	1	1	0	2	0	0	0	0	0	0	0	0	1	0	0	1	3	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0
Cc1ccc(cc1)N1C([C@@H]2[C@@H]3O[C@H]([C@@H]2C1=O)[C@H]1ON=C(c2ccccc2Cl)[C@H]13)=O	13.289639	13.289639	0.208137	-0.531622	0.716353	34.275862	408.841	391.705	408.087685	146	0.240072	-0.388595	0.388595	0.240072	0.896552	1.586207	2.310345	35.495692	9.711437	2.718407	-2.258632	2.549885	-2.452253	6.341964	-0.125301	3.438596	1.366945	1,082.47478	19.861078	15.488289	16.244218	14.058551	9.646082	10.024046	8.016498	8.423698	6.482315	6.811903	5.19676	5.429305	-2.7	10,355,057.856378	17.183361	5.90469	2.184168	171.577189	9.574452	6.103966	6.103966	11.814359	0	0	9.589074	4.89991	0	0	52.651939	25.122838	10.586085	35.256756	19.163526	34.814371	0	0	22.909431	25.235636	4.89991	64.680473	0	4.89991	5.687386	0	11.60094	35.837944	19.163526	24.677455	11.126903	53.686649	5.022633	0	68.2	24.043745	9.589074	23.836232	16.421705	11.126903	4.89991	6.066367	49.388307	5.155713	21.175391	6.124822	6.369388	33.4812	4.8464	3.145883	-1.693551	14.835855	-1.298798	1.96658	0	0.318182	29	0	6	0	4	4	2	2	0	2	6	2	5	0	7	4	2	0	3	3	0	0	3.498704	6	2.95432	105.665	0	0	0	0	0	0	0	0	0	0	2	2	0	2	0	0	0	0	0	0	0	0	2	0	1	1	2	8	0	1	0	1	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0
[C@H]([C@@H](NC(=O)O[C@H](C)CCC(C)=O)Cc1ccccc1)(CN(S(=O)(=O)c1ccc(cc1)OC)C[C@@H](C)CC)O	13.628853	13.628853	0.002503	-3.953728	0.314596	14.74359	562.729	520.393	562.271273	216	0.407214	-0.496767	0.496767	0.407214	1.025641	1.666667	2.230769	32.233428	10.006899	2.317987	-2.308917	2.221435	-2.511513	7.887376	-0.117074	2.910334	2.278873	1,139.985855	29.001425	23.500359	24.316856	18.453965	13.285348	14.725411	9.975486	11.913421	6.577436	8.423298	3.96502	5.542901	-2.95	196,812,960.43127	32.26301	15.593039	10.617076	232.107353	24.691579	17.636723	0	10.023291	0	6.09324	0	13.212334	4.305216	0	50.600131	62.435943	19.510334	24.151088	32.587125	21.899776	0	9.622005	5.917906	76.523492	20.19931	60.160755	5.749512	10.053652	4.794537	5.749512	0	68.155109	25.975513	5.917906	52.520865	59.492787	0	0	122.24	34.366305	23.113399	42.527791	12.170333	11.984273	30.471485	19.056471	44.17931	5.316789	9.473726	39.087996	0	24.078253	14.065477	0.859228	0.575166	14.580998	-0.781793	7.067713	-2.449704	0.517241	39	2	9	0	0	0	1	2	0	2	4	0	7	2	10	0	16	0	0	0	0	0	12.899446	2	4.1881	150.1423	0	1	1	0	0	0	0	0	0	0	2	2	0	1	1	0	0	0	0	1	0	0	1	0	0	0	2	0	0	2	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0
c1(Cl)ccc(NS(C(F)(F)F)(=O)=O)c(c1)/C(C)=N/OCC=C	12.437071	12.437071	0.059618	-5.549894	0.366773	12.863636	356.753	344.657	356.020926	122	0.515991	-0.391351	0.515991	0.391351	1.5	2.136364	2.681818	35.495692	10.105042	2.458452	-2.138633	2.283661	-2.300877	7.930867	-0.042891	2.390981	3.219834	687.347163	16.966255	11.315679	12.888105	10.081517	5.746897	7.608025	4.002284	6.112627	2.314302	3.647461	1.343403	2.098746	-1.74	37,050.644457	18.309358	7.013261	4.634551	130.00487	4.837589	6.606882	0	0	0	15.531622	4.722095	0	21.589042	0	29.411608	25.122838	10.586085	11.399071	26.426631	33.023302	0	0	5.155713	12.432068	11.328977	41.440142	0	4.722095	18.858631	0	11.60094	26.244694	14.86088	0	12.487189	36.00977	5.022633	0	67.76	15.531622	21.589042	28.592038	0	6.066367	29.854586	0	0	11.734648	16.438528	61.144836	5.771926	4.818634	3.846217	-5.548448	0	3.621553	1.418676	4.920945	-5.549894	0.25	22	1	5	0	0	0	0	1	0	1	0	0	4	1	10	0	6	0	0	0	0	0	5.836741	1	3.5281	78.4095	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	0	3	0	0	0	1	0	1	0	0	0	0	4	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0
c1c(-c2ccccc2)ccc(c1)NC(=O)c1n(ncc1[N+]([O-])=O)C	12.299826	12.299826	0.090615	-0.624588	0.589491	10.375	322.324	308.212	322.10659	120	0.319527	-0.32044	0.32044	0.319527	1.083333	1.708333	2.333333	16.628689	10.057927	2.249407	-2.067235	2.223749	-2.170989	6.053331	-0.38471	2.982022	1.807424	885.958941	17.104084	12.839888	12.839888	11.558551	7.192625	7.192625	5.156633	5.156633	3.581116	3.581116	2.389741	2.389741	-3.48	379,790.271374	15.417012	6.330831	3.001452	137.247069	5.316789	6.196844	0	5.693928	5.90718	5.687386	19.590658	0	5.098682	0	42.464569	23.259637	12.735058	4.923311	9.717848	17.281952	0	9.780485	7.047672	0	5.316789	76.602393	11.126903	5.316789	11.374773	0	0	20.610976	7.047672	10.114318	10.488465	60.794147	0	11.126903	90.06	10.830491	14.908855	11.381314	5.687386	17.323747	11.729475	12.132734	42.464569	10.41547	0	1.186314	0	22.640973	17.3891	2.218502	-0.574851	17.090527	1.062912	0	1.486523	0.058824	24	1	7	0	0	0	1	2	1	3	0	0	5	1	7	1	4	0	0	0	0	0	4.066771	3	3.2476	89.6936	0	0	0	0	0	2	0	0	0	0	1	1	0	3	1	0	0	0	0	0	0	0	1	0	1	1	2	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
c1(ccc(-c2nc3cc(OC)c(OC)cc3c(OC)n2)cc1)CP(=O)(OC(C)C)OC(C)C	13.193218	13.193218	0.183067	-3.279812	0.337405	11.909091	474.494	443.246	474.191973	178	0.335019	-0.492841	0.492841	0.335019	0.818182	1.393939	1.909091	31.191359	10.119018	2.278524	-2.225116	2.531154	-2.090725	7.52574	0.141414	2.758699	1.951248	1,133.894763	24.172998	20.117039	21.011467	15.673184	10.705922	12.433822	8.055101	10.014776	4.690632	6.92876	3.436878	5.578487	-2.67	14,874,373.59928	24.96233	10.508294	6.019005	194.289546	23.258083	0	17.323428	5.879988	0	7.595762	4.565048	4.983979	4.983979	0	24.265468	39.324767	11.629819	50.60216	27.823131	18.498687	0	9.967957	0	46.064792	21.329393	41.961654	28.766868	14.210589	0	17.379012	7.595762	43.505282	19.774453	0	33.2584	36.398202	0	22.290781	89	7.595762	4.565048	18.369843	34.106341	11.126903	0	33.462127	51.960417	4.983979	28.242062	40.798987	0	9.259901	0.715858	2.291121	2.066792	11.102609	-0.228161	7.36693	1.431518	0.416667	33	0	8	0	0	0	0	2	1	3	0	0	8	0	9	1	10	0	0	0	0	0	7.948833	3	5.8657	128.3825	0	0	0	0	0	2	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	3	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
C(N(CCCNCCCN(S(c1ccccc1)(=O)=O)Cc1ccccc1)S(=O)(c1ccccc1)=O)c1ccccc1	13.382012	13.382012	0.279651	-3.648225	0.182506	12.146341	591.799	554.503	591.222549	216	0.242872	-0.316633	0.316633	0.242872	0.463415	0.780488	1.121951	32.234862	10.197836	2.250471	-2.231922	2.197633	-2.343336	7.889961	0.384314	3.008757	1.31812	1,417.098325	28.970198	23.047777	24.68077	19.870177	13.761922	16.642049	9.731594	13.607464	6.687605	10.406393	4.511432	7.486839	-3.34	1,580,763,278.734242	30.614734	15.047652	8.820685	244.113304	5.316789	0	0	20.046582	0	0	0	16.835594	8.610432	0	97.061873	61.323527	26.179026	9.790967	16.835594	20.046582	0	13.927221	0	35.722123	26.179026	132.454244	0	5.316789	0	0	0	51.625052	33.136095	0	23.968546	131.118308	0	0	86.79	20.046582	16.835594	9.790967	52.110182	11.126903	8.610432	60.663671	60.663671	5.316789	0	56.57046	0	0.559302	3.363304	1.857589	0	36.167699	1.239962	2.538134	-7.296449	0.25	41	1	7	0	0	0	0	4	0	4	0	0	5	1	9	0	16	0	0	0	0	0	11.236094	4	5.1384	163.0633	0	0	0	0	0	0	0	0	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0
c1cccc(c1)C(Cl)Cn1ncc2c(NCCC)nc(nc12)SC	6.570033	6.570033	0.158291	-0.158291	0.384908	12.458333	361.902	341.742	361.112794	126	0.190811	-0.369335	0.369335	0.190811	1.25	2.041667	2.75	35.495745	10.14067	2.155239	-2.113162	2.267908	-2.083109	7.979944	0.613368	3.027581	1.936892	805.351046	16.940947	13.737839	15.310265	11.723877	7.929993	9.591174	5.42787	6.728091	3.695236	4.632948	2.457493	3.094029	-1.79	447,427.999701	17.0467	7.854807	3.648817	150.382582	5.316789	5.817863	10.803614	0	0	0	0	14.64976	5.098682	11.60094	49.017457	18.240042	6.544756	23.504912	0	40.214089	0	19.748442	0	30.42284	18.117314	42.09213	0	5.316789	5.817863	0	23.362825	32.548967	6.544756	0	24.285098	41.685115	0	11.033401	55.63	0	0	5.377088	6.544756	40.53673	11.761885	0	47.466251	27.307165	11.60094	1.859649	8.092346	9.184764	9.345861	1.889656	0.836374	10.027009	4.817291	3.558161	0	0.352941	24	1	5	0	0	0	0	1	2	3	1	0	6	1	7	2	7	0	0	0	0	1	5.579106	3	4.3502	100.9207	0	0	0	0	0	4	0	0	0	0	0	0	0	4	1	0	0	0	0	0	1	0	0	0	1	0	1	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0
c1cc(C2NC(SCCCC3OCCCO3)=NC2c2ccccc2)ccc1	5.622429	5.622429	0.021333	-0.021333	0.735298	23.037037	382.529	356.321	382.171499	142	0.15732	-0.355572	0.355572	0.15732	0.925926	1.592593	2.296296	32.166578	9.948896	2.307162	-2.224907	2.372169	-2.248363	8.133622	-0.180522	3.175508	1.373884	732.492702	18.313344	15.420153	16.236649	13.398979	9.702334	10.687933	6.837849	7.92147	4.869945	5.859442	3.494331	4.397083	-1.82	3,405,770.089858	18.539002	9.398626	4.918156	164.921641	14.790515	6.041841	11.457678	0	0	0	4.992405	0	0	0	72.425556	30.389368	5.752854	19.255605	9.473726	16.929537	0	5.316789	4.992405	37.636173	18.966618	71.790574	0	5.316789	0	0	11.761885	30.424296	9.473726	0	42.47305	65.656075	0	0	42.85	0	0	18.373708	0	43.396734	11.126903	11.761885	0	65.980459	14.466131	11.244859	1.797222	5.006436	4.675452	2.521451	1.011977	21.437108	2.992827	1.646001	0	0.409091	27	1	4	0	2	2	0	2	0	2	2	0	5	1	5	2	6	0	1	1	0	2	6.453376	4	4.7046	110.9377	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	0	0	0	0	0	0	0	0	1	0	0	2	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0
o1c2c(Cl)ccc(c2nc1CNc1cc(c(nc1O)C)C=C)Cl	9.916206	9.916206	0.096967	-0.096967	0.707305	10.913043	350.205	337.101	349.038482	118	0.234668	-0.491798	0.491798	0.234668	1.304348	2.043478	2.73913	35.496788	10.161863	2.131759	-2.083575	2.305666	-2.016507	6.387085	0.453248	2.956844	1.878482	866.967006	16.560113	12.229433	13.741291	10.990402	6.796311	7.55224	4.906396	5.720796	3.372682	3.975308	2.18041	2.562557	-2.24	202,978.480146	15.647923	6.101656	2.976465	142.124581	14.840467	5.516701	5.58302	11.770712	0	0	0	9.967957	0	0	35.856836	30.68629	5.693928	22.277409	9.523678	46.065007	0	9.967957	0	13.468494	5.316789	51.971407	5.879988	5.316789	5.687386	5.879988	23.20188	15.074484	6.544756	6.923737	17.148103	29.195188	10.045267	17.175741	71.18	0	5.106527	12.424745	38.417026	5.563451	0	31.198859	0	21.863681	27.619031	5.609346	12.146951	8.366397	13.852092	2.935537	0.3013	5.075398	1.672558	5.762643	0	0.125	23	2	5	0	0	0	0	1	2	3	0	0	5	2	7	2	4	0	0	0	0	0	4.151228	3	4.79872	92.0855	0	0	0	0	0	2	0	1	0	0	0	0	0	2	1	0	0	0	0	0	0	0	0	0	1	1	1	1	0	0	0	2	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0
C1c2cc(Cl)ccc2C(c2ncc(Br)cc2C1)N1CCN(C(C1)C(=O)NCc1cnccc1)C(=O)NC1CC1	13.645273	13.645273	0.148025	-0.646229	0.451495	20.923077	609.956	579.716	608.130214	202	0.317892	-0.350129	0.350129	0.317892	1.076923	1.923077	2.717949	79.918731	9.948163	2.408648	-2.435087	2.382633	-2.625281	9.102994	-0.127564	3.778161	1.317301	1,331.945678	26.932146	21.446337	23.788263	18.95753	13.364839	14.535802	10.450542	11.802653	7.725302	8.394069	5.58299	6.156395	-3.01	1,502,651,343.913425	26.224903	11.232813	5.805582	240.824891	15.533487	6.041841	0	5.90718	0	6.031115	19.662404	4.794537	0	0	23.733674	88.132505	60.30675	11.735769	9.589074	39.469178	0	30.401354	0	50.353565	19.634269	92.43182	0	10.633577	4.794537	0	27.530884	63.424022	24.180937	0	46.831218	59.461453	5.022633	0	90.46	6.041841	9.589074	24.021976	31.201659	46.976837	11.126903	17.293597	30.462312	48.580143	16.584918	0.942788	9.991732	39.886282	6.831614	5.41214	-0.17737	11.208829	8.964981	1.800116	0	0.37931	39	2	8	2	1	3	3	1	2	3	2	0	5	2	10	3	5	1	1	2	0	2	7.553319	6	4.2551	152.3444	0	0	0	0	0	2	0	0	0	0	2	2	0	4	2	0	0	0	0	0	0	0	3	0	0	2	1	2	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	2	0	0	0	0	0	1
c1c(-c2ccccc2)ccc(c1)Cn1c(=O)c2n(C)c3c(c2cn1)sc(c3)C	13.078844	13.078844	0.047973	-0.047973	0.439681	11.5	385.492	366.34	385.124883	138	0.291126	-0.338289	0.338289	0.291126	1	1.714286	2.464286	32.133532	10.041264	2.155906	-2.072483	2.322485	-2.240346	7.195746	0.644033	3.220574	1.523193	1,358.789786	19.250348	15.716097	16.532594	13.614194	9.206463	10.022959	7.063034	8.319357	5.188808	6.26181	3.750901	4.803193	-3.18	4,924,592.692753	16.954982	6.459937	2.667544	165.842485	4.5671	5.516701	0	0	5.559267	0	4.794537	4.681803	5.098682	11.336786	54.597304	29.680459	17.311043	22.958221	0	32.456331	0	14.347584	7.047672	13.468494	0	87.654917	11.126903	5.559267	0	0	11.336786	14.347584	13.592428	6.923737	10.440599	71.655051	0	32.246449	39.82	0	4.794537	5.559267	6.544756	32.246449	10.440599	16.018589	36.010716	54.486988	0	4.683011	1.711515	14.319755	5.393515	5.176195	0	20.719455	1.826731	2.547579	1.955576	0.130435	28	0	4	0	0	0	0	2	3	5	0	0	5	0	5	3	3	0	0	0	0	0	3.911719	5	4.97342	116.074	0	0	0	0	0	3	0	0	0	0	0	0	0	3	0	0	0	0	0	0	0	0	0	0	0	2	2	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0
c1([N+](=O)[O-])cnc(n1CCOc1ccc(cc1)/C=N/NC(c1ccc(O)cc1)=O)C	11.930907	11.930907	0.072212	-0.477609	0.333916	10.833333	409.402	390.25	409.138619	154	0.342471	-0.507966	0.507966	0.342471	1.266667	1.966667	2.633333	16.630423	10.185444	2.164043	-2.064719	2.149904	-2.168388	5.944947	-0.391823	3.10217	1.49405	1,058.19617	21.509861	16.056777	16.056777	14.435561	8.956423	8.956423	6.235857	6.235857	4.19402	4.19402	2.626061	2.626061	-4.21	6,150,139.73312	20.52236	9.324506	5.190647	171.146679	19.957709	30.847506	5.824404	0	5.90718	5.817863	4.794537	14.97687	5.101408	0	0	59.017699	12.487189	6.214601	19.561239	17.939643	0	14.97687	5.101408	13.468494	6.606882	81.793406	11.499024	10.162654	5.817863	11.499024	0	38.309579	6.544756	17.038055	21.745845	59.829188	0	0	131.88	10.830491	20.015383	18.174257	23.682124	5.563451	41.244012	31.189205	0	15.511177	4.736863	7.112286	0	26.386076	24.114684	3.526765	0.759035	12.814856	2.712506	2.240459	0	0.15	30	2	10	0	0	0	1	2	1	3	0	0	8	2	10	1	8	0	0	0	0	0	6.378696	3	2.64822	108.7224	0	0	0	0	0	2	0	1	0	0	1	1	0	4	1	0	0	0	0	0	0	0	1	0	0	1	2	0	0	1	0	0	1	1	0	0	0	0	0	1	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0
c1(cc2OCCCOc2cc1NC(=O)c1occc1)Cl	11.927826	11.927826	0.215906	-0.369083	0.922219	13.65	293.706	281.61	293.045486	104	0.290892	-0.489508	0.489508	0.290892	1.2	1.95	2.65	35.495692	10.234681	2.16499	-2.114208	2.373077	-2.110168	6.337349	0.099641	2.877539	1.862443	624.354183	13.949383	10.519029	11.274958	9.737183	6.178574	6.556538	4.260692	4.667892	2.830374	3.143083	1.871375	2.072273	-2.14	58,696.037481	12.871765	5.463887	2.577687	119.978505	19.207665	0	17.259271	0	5.90718	0	4.794537	0	0	0	11.60094	12.132734	18.553556	30.186947	18.685414	23.195506	0	0	0	6.420822	18.530553	41.311512	11.499024	14.790515	5.687386	11.499024	11.60094	19.120944	0	0	16.975606	34.945782	5.022633	0	60.7	0	4.794537	11.667427	35.422807	6.420822	6.263163	24.265468	0	5.316789	25.491817	16.107761	6.139076	11.927826	3.066424	0.455849	1.004362	6.514461	2.240955	1.154398	0	0.214286	20	1	5	0	1	1	1	1	1	2	0	0	4	1	6	2	2	0	0	0	0	0	3.516494	3	3.3466	73.7202	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	1	0	2	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
C1C(CN(CC1)CCCSC)(CO)CCOC	9.671194	9.671194	0.09089	0.09089	0.676035	26.294118	261.431	234.215	261.17625	102	0.050006	-0.395746	0.395746	0.050006	1.470588	2.294118	2.941176	32.166363	9.777319	2.337332	-2.41543	2.326206	-2.458498	7.980949	0.007754	2.371371	2.382572	203.858484	12.562632	11.281992	12.098488	8.260279	6.572971	7.966818	5.126967	6.112566	3.735195	4.432119	2.664213	3.081988	0.23	6,803.464118	15.288038	8.352536	5.162901	109.903448	14.7433	0	0	0	0	0	0	0	11.761885	0	0	50.781422	25.676426	6.606882	9.84339	11.761885	0	4.89991	5.41499	25.683286	51.966453	0	0	0	0	0	11.761885	61.972891	4.736863	5.41499	25.683286	0	0	0	32.7	0	5.106527	5.41499	6.606882	25.993282	31.68401	7.109798	11.761885	11.155679	4.736863	5.172262	1.913686	2.519444	9.671194	0.09089	1.236802	0	6.758155	4.48068	1.740219	1	17	1	3	0	1	1	0	0	0	0	1	0	4	1	4	1	8	0	1	1	0	1	7.511405	1	1.8505	74.6848	0	1	1	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	0	1	0	0	0	0	0
CC(=O)N/C(C(=O)O)=C\C	10.302222	10.302222	0.090278	-1.12713	0.538996	10.8	143.142	134.07	143.058243	56	0.351539	-0.476575	0.476575	0.351539	1.5	2	2.1	16.367428	10.386483	2.047535	-1.987027	1.863562	-2.2381	5.912229	-0.134015	1.814395	4.122173	183.43195	8.146264	5.84106	5.84106	4.574586	2.74788	2.74788	1.688689	1.688689	0.829783	0.829783	0.438758	0.438758	-1.32	112.492516	8.68	3.657324	2.860446	58.541499	10.423316	5.697039	0	5.90718	0	5.969305	4.794537	4.794537	0	0	6.07602	6.923737	6.923737	0	14.695602	11.876485	0	5.316789	0	13.847474	0	11.773059	0	5.316789	0	0	0	16.983012	9.589074	0	13.847474	11.773059	0	0	66.4	5.969305	9.589074	11.604219	0	0	12.999757	6.923737	0	5.316789	5.106527	0	0	20.485231	10.490741	-0.090278	-1.506296	0	1.323148	2.797454	0	0.333333	10	2	4	0	0	0	1	0	0	0	0	0	2	2	4	0	2	0	0	0	0	0	3.174557	0	0.1109	35.2095	1	0	0	0	0	0	0	0	1	1	2	1	0	0	1	0	0	0	0	0	0	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
n1c(C)nn2c1nc(C)cc2Nc1ccc(C)cc1C	4.384659	4.384659	0.620153	0.620153	0.774829	11	267.336	250.2	267.148396	102	0.254064	-0.339796	0.339796	0.254064	1	1.8	2.55	15.361956	10.117428	2.085305	-2.112117	2.216852	-2.03336	5.622441	0.916279	2.727019	2.095656	788.303364	14.275656	12.098255	12.098255	9.524877	6.580632	6.580632	5.096959	5.096959	3.190761	3.190761	2.26772	2.26772	-2.43	43,264.15938	12.596072	4.594064	2.221818	117.243686	5.316789	11.642267	0	0	5.777654	0	0	4.983979	9.499376	5.098682	17.696186	39.324767	17.447681	0	0	17.282903	0	19.582037	0	27.694949	5.316789	46.910704	0	5.316789	11.505249	0	0	19.582037	0	27.694949	22.645235	24.265468	0	5.777654	55.11	0	0	0	11.602058	17.199177	11.126903	4.515398	19.913841	52.430003	0	1.737729	0	8.698206	7.795191	4.428682	2.209811	8.295434	0	8.001615	0	0.266667	20	1	5	0	0	0	0	1	2	3	0	0	5	1	5	2	2	0	0	0	0	0	2.893358	3	3.10158	79.4547	0	0	0	0	0	4	0	0	0	0	0	0	0	4	1	0	0	0	0	0	0	0	0	0	2	4	1	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
c1(nc(SCc2ccc(cc2)F)[nH]c(n1)=O)SCc1ccccc1	12.902821	12.902821	0.265008	-0.414659	0.676822	10.708333	359.451	345.339	359.056232	122	0.348941	-0.284711	0.348941	0.284711	0.875	1.541667	2.291667	32.167865	10.229386	2.055961	-2.036927	2.220369	-2.134247	7.985498	0.627112	2.599922	1.645552	853.714551	16.77781	12.607503	14.240496	11.686673	7.21229	9.183487	4.930901	6.837448	3.107814	4.970715	1.933466	3.589097	-2.12	358,622.908892	16.727832	8.11945	4.938561	146.507697	0	5.817221	10.312873	0	0	5.689743	4.983979	9.184952	9.967957	0	65.988339	23.259637	11.505707	0	4.390415	23.52377	0	14.951936	0	21.81858	0	82.025708	0	5.689743	4.390415	0	23.52377	14.951936	11.505707	5.817221	11.126903	69.704714	0	0	58.64	5.689743	9.184952	5.817221	21.81858	11.126903	35.656504	12.132734	30.331835	14.951936	0	12.902821	2.807267	22.580549	0.957496	1.688347	1.029027	16.201159	0	0	0	0.117647	24	1	4	0	0	0	0	2	1	3	0	0	5	1	7	1	6	0	0	0	0	0	5.6592	3	3.8886	94.6167	0	0	0	0	0	3	1	0	0	0	0	0	0	2	1	0	0	0	1	0	0	0	0	0	0	0	2	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	0
O=C(OCC(c1ccc(OC)cc1OC)=O)CNC(c1sc(C)cc1)=O	12.207124	12.207124	0.277034	-0.701429	0.560355	10.115385	377.418	358.266	377.093308	138	0.32537	-0.496624	0.496624	0.32537	1.076923	1.846154	2.461538	32.13356	10.106635	2.161897	-2.098792	2.245072	-2.306402	7.134775	-0.140768	3.094358	1.848315	813.762695	19.104084	14.658703	15.4752	12.439091	7.697543	8.514039	5.243048	6.530949	3.430787	4.430236	2.099822	2.883734	-2.87	692,947.468106	19.454668	9.001969	5.061388	154.423462	19.527377	18.04378	6.606882	5.783245	5.90718	5.969305	14.383612	0	0	11.336786	0	31.189205	10.943514	24.660194	28.5942	28.996516	0	5.316789	0	6.923737	27.371233	45.649581	11.499024	14.790515	0	11.499024	11.336786	45.030963	9.5314	6.923737	24.90682	30.331835	0	0	90.93	18.359432	14.383612	18.015388	16.376171	4.877147	31.622748	18.199101	12.990104	5.316789	14.210589	15.13363	1.327686	37.312637	2.4576	0.277034	-0.608883	8.215076	0	1.118131	2.933757	0.277778	26	1	7	0	0	0	1	1	1	2	0	0	7	1	8	1	8	0	0	0	0	0	6.735782	2	2.22962	96.2247	0	0	0	0	0	0	0	0	0	0	3	3	0	0	1	0	0	0	0	0	0	0	1	0	0	1	1	0	1	3	0	0	0	0	0	1	1	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0
C1N(C(=O)c2cnn(c2C)-c2nn3c(ccc3)c([nH]2)=O)CCn2c1ccc2	13.000655	13.000655	0.073529	-0.259658	0.574361	13.888889	363.381	346.245	363.144373	136	0.276214	-0.348044	0.348044	0.276214	1.185185	2.037037	2.925926	16.15365	10.174315	2.248208	-2.281491	2.182692	-2.376347	5.947889	0.071017	3.390913	1.493786	1,226.029458	18.543241	14.66255	14.66255	13.114194	8.676081	8.676081	6.590815	6.590815	5.003871	5.003871	3.518225	3.518225	-3.62	3,333,260.342908	15.620603	5.695785	2.388789	152.999624	9.467009	5.516701	0	5.948339	11.466447	0	14.573053	9.197201	5.098682	5.098682	0	31.189205	31.177128	23.998979	4.794537	11.42388	0	33.845552	0	20.01325	6.544756	70.161111	5.948339	5.559267	0	0	0	46.297488	13.089513	6.923737	21.745845	47.650536	0	11.46504	93.22	0	9.589074	17.414786	29.863593	12.238684	15.394044	25.253315	23.229487	19.748442	0	5.136217	0	29.724381	8.654934	2.449369	0.197555	7.452238	5.256768	3.795204	0	0.222222	27	1	9	0	1	1	1	0	4	4	0	0	7	1	9	5	2	0	0	0	0	0	3.295244	5	0.97422	96.8442	0	0	0	0	0	6	1	0	0	0	1	1	0	6	1	0	0	0	1	0	0	0	1	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)CCNCCN(c1ccc(cc1)-c1ccccc1)C([C@H]1[C@@H](C1)c1ccccc1)=O	13.514711	13.514711	0.085059	0.085059	0.395805	17.34375	426.604	392.332	426.267114	166	0.230276	-0.314946	0.314946	0.230276	0.875	1.5	2.15625	16.154173	10.049185	2.453957	-2.238733	2.483757	-2.381665	5.97372	-0.119427	3.633047	1.465628	982.68504	22.338288	19.20595	19.20595	15.63103	11.857536	11.857536	9.194669	9.194669	6.298145	6.298145	4.274279	4.274279	-2.91	38,475,183.986479	22.289882	10.604484	5.657663	192.025342	10.216698	0	0	5.90718	0	0	4.794537	0	0	0	86.643879	60.0453	24.694805	0	4.794537	11.594566	0	5.316789	11.835812	32.607024	24.534179	90.49259	11.126903	10.216698	5.687386	0	0	25.541449	4.794537	11.835812	38.170475	84.929139	0	11.126903	32.34	0	4.794537	11.825086	18.380568	31.618542	16.690354	0	17.032644	91.960668	0	0	0	15.505539	3.517411	4.628093	1.367028	29.249951	2.097866	6.967445	0	0.344828	32	1	3	1	0	1	1	3	0	3	2	0	2	1	3	0	10	1	0	1	0	0	7.386647	4	6.126	133.8457	0	0	0	0	0	0	0	0	0	0	1	1	0	1	1	0	0	0	0	0	0	0	1	0	1	0	3	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
c1cccc(c1Cl)CC(Nc1ccc(CCCCc2sc(NC(=O)Cc3ccccc3Cl)nn2)nn1)=O	12.267072	12.267072	0.168144	-0.202194	0.234597	10.756757	555.491	531.299	554.10585	190	0.230176	-0.30891	0.30891	0.230176	0.702703	1.324324	1.945946	35.496787	10.12948	2.112922	-2.059558	2.200143	-2.15668	7.149244	-0.115989	3.323496	1.159137	1,363.201307	26.036959	19.785672	22.114026	17.95753	11.675593	13.248018	8.250696	10.127168	5.39171	7.027625	3.527346	4.730195	-3.4	252,748,089.240165	26.657064	13.232089	8.312185	228.007386	10.633577	5.007624	5.817863	16.945918	0	0	9.589074	0	5.098682	15.296045	70.936868	54.654836	16.466088	18.535571	9.589074	57.302446	0	20.394727	0	38.52493	10.633577	92.537392	0	10.633577	10.949421	0	34.538666	32.209087	35.272361	0	34.670098	60.663671	10.045267	0	109.76	0	9.589074	24.656003	20.994688	47.511741	11.336786	18.199101	42.464569	31.028304	23.20188	0	13.592459	24.512125	24.512742	2.364985	0.016927	18.09344	3.629546	0	0	0.230769	37	2	8	0	0	0	2	2	2	4	0	0	7	2	11	2	11	0	0	0	0	0	9.533206	4	5.5627	146.1544	0	0	0	0	0	4	0	0	0	0	2	2	0	4	2	0	0	0	0	0	0	0	2	0	2	2	2	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0
c1cc(C(C(C)C)n2cncc2)c(OC)c2c1OC(C=C2)(C)C	6.061744	6.061744	0.167673	-0.290352	0.843234	16.782609	312.413	288.221	312.183778	122	0.134598	-0.495617	0.495617	0.134598	1.26087	2.043478	2.652174	16.505619	9.91146	2.281757	-2.309929	2.42735	-2.275771	5.691888	0.157775	2.99578	2.135668	715.220885	16.61252	14.407076	14.407076	10.926652	7.993025	7.993025	6.837446	6.837446	4.211233	4.211233	3.205261	3.205261	-2.23	190,663.442705	15.657549	5.761371	2.853953	137.308355	14.040826	17.100074	0	0	0	0	0	4.983979	0	0	13.847474	44.050155	17.957139	25.04241	9.473726	6.07602	0	9.551078	5.917906	39.33784	7.109798	48.056664	11.499024	9.473726	0	11.499024	0	22.261927	0	5.917906	44.863693	36.929761	0	6.07602	36.28	0	0	11.642892	5.917906	22.625927	0	7.109798	24.787374	55.464434	9.473726	13.969058	0	4.196459	0	1.864552	2.147191	4.322751	9.846727	8.516358	1.720237	0.421053	23	0	4	0	1	1	0	1	1	2	1	0	4	0	4	2	4	0	0	0	0	1	3.922128	3	4.3213	91.939	0	0	0	0	0	2	0	0	0	0	0	0	0	2	0	0	0	0	0	0	0	0	0	0	0	0	1	1	0	2	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
O=S(=O)(N)c1cccc[n+]1[O-]	10.723356	10.723356	0.203704	-3.883032	0.435775	11.363636	174.181	168.133	174.009913	60	0.322822	-0.617746	0.617746	0.322822	1.454545	2.090909	2.454545	32.233125	10.507489	2.160445	-1.986306	1.957179	-2.352594	7.885161	-0.646165	1.856066	3.372195	359.745209	8.483128	5.466958	6.283455	5.015855	2.726215	4.272534	1.909681	3.417976	1.080092	1.979133	0.632904	1.212823	-1.14	232.00824	7.96142	2.478798	1.657584	63.709961	5.207253	0	6.196844	0	10.023291	5.02596	0	13.556771	4.730408	0	0	6.066367	12.132734	0	13.148205	10.023291	0	0	5.138974	5.02596	0	29.603198	0	9.869381	0	0	0	8.417797	10.023291	5.207253	0	29.421905	0	0	87.1	15.049251	13.62505	4.730408	0	12.263211	12.132734	0	0	0	5.138974	21.425	0	0	14.987894	0	0	3.984282	1.06919	0	-3.883032	0	11	2	5	0	0	0	0	0	1	1	0	0	3	1	6	1	1	0	0	0	0	0	1.794069	1	-1.0326	36.7752	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0
c1cncc(C(=O)C2C(c3ccc(cc3)C(=O)OCC)N(CCc3c[nH]c4ccccc43)C(C=2O)=O)c1	13.484415	13.484415	0.013138	-0.831798	0.273746	15.432432	495.535	470.335	495.179421	186	0.337607	-0.502676	0.502676	0.337607	1.054054	1.837838	2.567568	16.532209	9.923821	2.432483	-2.267078	2.389647	-2.326922	6.156294	-0.128927	3.456453	1.507259	1,505.604054	25.940582	20.178858	20.178858	17.990402	12.001305	12.001305	8.686166	8.686166	6.506538	6.506538	4.710644	4.710644	-4.72	377,601,469.307392	23.995647	10.102993	4.490293	212.76223	19.727279	0	11.54241	0	5.90718	5.969305	14.573053	4.794537	0	0	30.331835	54.803297	41.601664	23.785279	24.227002	28.562655	0	14.867867	0	19.3864	13.151638	112.840277	0	0	0	0	0	50.785763	15.952222	0	44.808458	90.586471	0	10.902925	112.59	29.460736	19.490139	24.288194	17.547725	16.466376	11.096753	49.518783	30.462312	9.967957	4.736863	5.063939	0	47.656648	11.949372	3.213525	-2.134627	16.811552	5.365741	2.240517	0	0.172414	37	2	8	0	1	1	1	2	2	4	1	0	6	2	8	3	8	0	0	0	0	1	6.552104	5	4.5606	137.0775	0	1	1	0	0	2	1	0	0	0	3	3	0	2	1	0	0	0	1	0	0	0	1	0	0	0	2	1	1	1	0	0	0	0	0	1	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	0	0	0	0	0
c1(cc(Cl)c(N2C(=O)CC3(CCCCC3)C2)cc1)NC(c1ncccc1N)=O	12.660948	12.660948	0.099261	-0.402478	0.808085	18.464286	398.894	375.71	398.150954	146	0.275898	-0.396812	0.396812	0.275898	1.214286	2	2.714286	35.495692	9.733642	2.43903	-2.322183	2.461811	-2.297263	6.339248	-0.117515	2.9773	1.511537	924.371644	19.725404	15.580088	16.336017	13.472764	9.592295	9.97026	7.778871	8.186071	5.78536	6.088094	4.353213	4.635775	-2.6	2,857,612.149925	18.748939	7.431728	3.563593	168.621801	15.950366	0	5.693928	5.90718	5.90718	0	9.589074	4.983979	0	0	30.863405	48.588469	24.849808	16.397406	9.589074	40.477458	0	4.983979	5.41499	38.52493	22.495122	47.24524	0	15.950366	17.062159	0	11.60094	23.343094	4.794537	5.41499	49.013395	36.528679	5.022633	0	88.32	5.90718	9.589074	17.016098	28.505614	19.3864	25.459308	35.231745	0	10.300767	17.334607	0	6.477337	30.855751	3.194383	7.601808	-0.27577	8.491976	7.958357	0.723937	0	0.380952	28	3	6	1	1	2	2	1	1	2	0	0	4	2	7	2	3	1	1	2	1	0	4.976322	4	4.2567	110.5426	0	0	0	1	0	1	0	0	0	0	2	2	0	2	1	1	0	0	0	0	0	0	2	0	3	0	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0
COCC(=O)Nc1cc(C(O)=O)c(O)cc1	11.132502	11.132502	0.121745	-1.263574	0.654488	9.8125	225.2	214.112	225.063722	86	0.339049	-0.50705	0.50705	0.339049	1.4375	2.125	2.6875	16.46735	10.152783	2.106774	-2.059069	2.207292	-2.168695	5.954815	-0.119186	2.205583	2.865174	415.670458	12.129392	8.55833	8.55833	7.540913	4.393973	4.393973	3.01827	3.01827	1.786151	1.786151	1.113264	1.113264	-2.08	3,076.788435	11.991839	5.128292	2.958288	91.466091	20.266706	17.919845	0	5.90718	0	5.969305	4.794537	4.794537	0	0	0	18.199101	12.797184	0	24.538992	17.563871	0	0	0	0	19.033468	23.762553	5.749512	5.316789	5.687386	5.749512	0	35.806219	9.5314	0	10.357989	18.199101	0	0	95.86	11.876485	14.695602	23.607232	0	0	25.308899	0	0	10.053652	5.106527	4.599501	0	21.820585	20.38177	0.020803	-2.011936	3.770267	0	-0.121745	1.374087	0.2	16	3	6	0	0	0	1	1	0	1	0	0	4	3	6	0	4	0	0	0	0	0	3.843603	1	0.6753	55.5718	0	0	0	0	1	0	0	1	1	1	2	1	0	0	1	0	0	0	0	0	0	0	1	0	1	0	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0
CN(CC(Nc1ccccc1)=O)S(c1cc2c(N(CCC2)C(C)=O)cc1)(=O)=O	12.886659	12.886659	0.06365	-3.828484	0.8325	13.892857	401.488	378.304	401.140927	148	0.242799	-0.324947	0.324947	0.242799	1.142857	1.857143	2.535714	32.233426	10.017747	2.262509	-2.288194	2.298714	-2.355352	7.887395	-0.116834	2.670512	1.764295	989.765321	20.31119	15.882898	16.699395	13.285731	9.010987	10.45105	6.740011	8.784896	4.681694	6.481081	3.250197	4.428499	-2.71	1,675,810.171409	20.035343	8.116559	4.232065	164.555553	10.216698	0	0	21.837651	0	0	9.589074	8.417797	4.305216	0	18.199101	48.73693	31.890938	11.44024	18.006871	33.212423	0	4.305216	0	24.660864	30.353883	54.094388	0	10.216698	11.374773	0	0	44.674557	26.033187	0	18.90801	53.42642	0	0	86.79	15.930471	18.006871	17.34742	18.652964	21.976875	20.037776	41.298112	6.066367	5.316789	0	26.799676	0	25.7443	2.675369	2.183554	-0.482178	13.621983	1.492146	1.834081	-2.452265	0.3	28	1	7	0	1	1	2	2	0	2	0	0	4	1	8	1	5	0	0	0	0	0	5.807787	3	2.2449	107.6775	0	0	0	0	0	0	0	0	0	0	2	2	0	2	1	0	1	0	0	0	0	0	2	0	2	1	2	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	0	0	0
Fc1ccc(-c2ccc(CC(=O)O)cc2OCC)c2CN(CCc21)C(=O)OCc1ccnn1C	14.688836	14.688836	0.091494	-0.935521	0.565672	12.852941	467.497	441.289	467.185649	178	0.409963	-0.493225	0.493225	0.409963	1.147059	1.941176	2.647059	19.142197	9.895533	2.272719	-2.301026	2.376056	-2.366862	5.776959	-0.135734	3.22395	1.629028	1,223.25534	24.241912	19.083905	19.083905	16.367412	11.037117	11.037117	8.058383	8.058383	5.870274	5.870274	4.1588	4.1588	-3.88	50,253,079.401419	23.283971	9.944221	4.877148	196.066152	19.480163	18.173615	0	0	0	12.062545	9.47634	9.184952	5.098682	0	18.199101	53.797466	31.89748	18.721632	28.559743	12.062545	0	14.680394	7.047672	32.917019	13.151638	70.796549	16.876415	4.736863	9.184952	5.749512	0	45.001106	42.572354	5.817221	29.30802	42.595046	0	11.126903	93.89	12.062545	13.979489	25.389681	42.012326	16.820831	6.066367	53.158064	6.923737	5.098682	14.580253	27.588136	0	25.452464	13.189144	4.083764	-0.733599	10.08406	1.380695	2.851113	1.77089	0.32	34	1	8	0	1	1	1	2	1	3	0	0	6	1	9	2	7	0	0	0	0	0	6.810028	4	3.9469	121.8518	1	0	0	0	0	2	0	0	1	1	2	1	0	3	0	0	0	0	0	0	0	0	1	0	0	1	2	1	0	2	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
c1ccc2[nH]c3c(c2c1)CCC([C@@H]3c1c(=O)n2c(SCC2)nc1O)C	13.087185	13.087185	0.08717	-0.139306	0.658973	22.12	353.447	334.295	353.119798	128	0.261442	-0.492856	0.492856	0.261442	1.36	2.2	3.08	32.166566	9.755814	2.358913	-2.291351	2.438817	-2.304283	7.988715	0.387014	3.204959	1.774608	1,052.739204	17.129028	13.950666	14.767163	12.147867	8.708371	9.69397	6.993354	8.055426	5.582332	6.538903	4.354529	5.292017	-2.21	1,168,473.724453	15.076945	5.392889	2.097218	148.650388	10.090506	0	5.156436	5.879988	5.559267	0	9.361637	0	4.983979	0	36.884723	30.389368	34.812369	5.563451	5.106527	22.66481	0	14.535057	5.917906	37.384479	5.752854	51.440103	5.879988	5.559267	0	5.879988	11.761885	25.394438	12.965578	5.917906	36.083296	34.216442	0	10.902925	70.91	0	9.901065	23.275067	17.264644	29.805126	22.711561	4.5671	12.132734	29.024428	0	1.71168	1.525817	20.930691	12.426408	3.801576	0.866138	8.258885	1.988319	2.823819	0	0.368421	25	2	5	1	1	2	0	1	2	3	2	0	5	2	6	3	1	0	0	0	0	1	3.252332	5	3.2501	98.5125	0	0	0	0	0	3	1	1	0	0	0	0	0	2	1	0	0	0	1	0	0	0	0	0	0	1	1	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	0
OP(OP(O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2c3c(nc2Br)c(N)ncn3)O1)OP(OC[C@@H]1[C@@H](O)[C@H]([C@H](n2c3c(nc2Br)c(ncn3)N)O1)OP(O)(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(ncnc23)N)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@@H](n2c(nc3c2ncnc3N)Br)[C@H](O)[C@@H]1O)O)(O)=O)O)n1c(nc2c1ncnc2N)Br)(=O)OP(O)(...	14.571534	14.571534	0.013603	-6.105449	0.017599	30.540323	2,218.498	2,159.026	2,212.758385	676	0.489543	-0.387419	0.489543	0.387419	0.298387	0.508065	0.741935	79.922861	10.127639	2.581973	-2.256068	2.668593	-2.373162	9.108063	-0.067125	1.603743	0.650783	6,155.134667	89.47214	60.471332	74.662305	58.088815	34.0546	48.522559	26.402982	39.993864	18.617575	29.157971	13.293926	22.789708	-5.44	98,127,812,966,469,910,000,000,000,000,000,000,000	93.24646	35.350501	18.955422	726.373341	122.139109	123.196096	139.716572	0	0	54.75888	63.549223	106.715016	8.621263	0	0	79.649719	0	33.03441	174.761097	219.317303	0	97.595176	0	122.699002	61.702747	55.304963	0	28.668337	29.089314	0	134.408599	291.975539	104.97464	0	31.139506	55.304963	0	55.81939	898.49	210.492291	91.954972	108.577066	0	49.904999	4.5671	0	0	167.554407	98.329453	183.844468	16.065835	145.579496	70.426315	29.003316	-1.015384	0	-35.701203	-6.259061	-41.054892	0.5	124	24	62	0	5	5	0	0	10	10	26	0	54	19	74	15	32	0	5	5	0	6	26.583138	15	-1.0861	415.1857	0	6	6	5	0	20	0	0	0	0	0	0	0	20	0	5	0	0	0	0	0	0	0	0	5	0	0	5	0	5	0	5	0	5	0	0	0	0	0	0	0	0	0	0	0	7	5	0	0	0	0	0	0	0	0	0
c1cc(ccc1OC)CCCSc1[nH]c(c(c(C(C)c2c(cccc2Cl)Cl)n1)C)=O	12.494112	12.494112	0.131777	-0.187825	0.243068	12.033333	463.43	439.238	462.093554	158	0.254215	-0.496768	0.496768	0.254215	1.133333	1.8	2.433333	35.496837	9.946713	2.205898	-2.171285	2.35192	-2.178427	7.98662	0.414383	2.733655	1.704947	1,047.538524	21.672998	17.16801	19.496364	14.401086	9.708112	11.44964	7.038432	8.936454	5.017767	6.636528	3.316773	4.851333	-1.95	4,920,316.20288	22.728902	10.381276	5.39397	190.544192	9.720841	5.749512	5.156436	0	5.559267	0	4.794537	4.983979	0	0	60.086603	55.157752	27.279478	12.803726	4.736863	34.963765	0	9.967957	0	37.76346	12.862651	85.247923	5.749512	10.29613	0	5.749512	34.963765	22.830608	6.420822	6.923737	41.646747	52.415543	10.045267	0	54.98	0	4.794537	11.477173	26.459083	29.90746	5.563451	37.928154	25.122838	17.116713	32.922721	5.187941	14.297278	20.105656	1.764546	3.196365	1.51443	13.491599	1.918045	3.750526	1.662503	0.304348	30	1	4	0	0	0	0	2	1	3	1	0	4	1	7	1	8	0	0	0	0	1	7.865167	3	6.27042	125.6127	0	0	0	0	0	2	1	0	0	0	0	0	0	1	1	0	0	0	1	0	0	0	0	0	0	1	2	0	0	1	0	2	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0
Fc1cccc(c1)/C(C#N)=C\c1ccc(OCc2ccc(cc2)C(O)=O)c(Br)c1	13.416218	13.416218	0.22006	-0.9733	0.371932	11	452.279	437.159	451.021934	144	0.335179	-0.487728	0.487728	0.335179	1.103448	1.862069	2.482759	79.918731	10.036998	2.067565	-2.094026	2.285801	-1.989289	9.103473	0.069654	2.713293	1.739626	1,117.712022	20.802754	15.102163	16.688159	13.956729	8.583773	9.376772	6.160774	7.015111	4.118239	4.737946	2.631398	3.142357	-3.43	3,251,502.275442	20.308017	9.175401	5.30557	175.175663	9.84339	18.173615	0	0	0	5.969305	0	9.184952	5.261892	0	30.331835	75.094521	0	21.678497	19.028343	33.548374	5.261892	0	0	6.606882	0	99.273784	11.818733	4.736863	4.390415	5.749512	15.929944	11.075833	6.606882	17.148334	27.048343	71.202757	0	11.649125	70.32	11.786526	14.446844	12.170333	21.358787	11.126903	24.265468	48.54059	0	21.999165	9.84339	19.895507	3.456206	10.89267	18.33748	2.675557	-0.76618	19.806021	1.674542	0.278197	0	0.043478	29	1	4	0	0	0	0	3	0	3	0	0	3	1	6	0	6	0	0	0	0	0	6.425317	3	5.92958	111.7593	0	0	0	0	1	0	0	0	1	1	1	0	0	1	0	0	0	0	0	0	0	1	0	0	0	0	3	0	0	1	0	2	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
[C@@H]12N(Cc3ccccc3)CC[C@]([C@@H]1C)(c1c(ccc(c1)N)C2)C	6.074839	6.074839	0.2647	0.2647	0.850004	30	306.453	280.245	306.209599	120	0.031666	-0.39872	0.39872	0.031666	1.173913	1.956522	2.73913	15.173686	9.586837	2.476792	-2.544043	2.487262	-2.570827	5.499247	0.025923	2.553287	1.672062	709.036438	16.026733	14.126494	14.126494	11.076335	8.746314	8.746314	7.600273	7.600273	6.376275	6.376275	4.739306	4.739306	-1.8	239,151.108466	14.770931	5.381061	2.364127	138.861038	5.733667	0	0	0	0	0	4.89991	0	0	0	50.245677	59.542385	18.273984	0	0	5.687386	0	4.89991	5.917906	44.690705	12.278424	65.221291	0	5.733667	5.687386	0	0	17.486507	18.380568	5.917906	36.95865	48.530937	0	0	29.26	0	0	5.41499	11.959747	18.652964	29.655933	0	0	67.278321	5.733667	0	0	2.695483	0	11.67002	0.661354	18.062491	2.368211	7.125774	0	0.428571	23	2	2	1	1	2	0	2	0	2	3	2	2	1	2	1	2	0	1	1	0	0	3.455795	4	3.9932	96.3314	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	1	0	1	0	0	0	0	0	0	1	0	2	4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0

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