Datasets:

JoSw-14
/

chem-0-5000

Dataset card Viewer Files Files and versions Community

Split (1)

train · 1 rows

Unnamed: 0 int64	MaxAbsEStateIndex float64	MaxEStateIndex float64	MinAbsEStateIndex float64	MinEStateIndex float64	qed float64	MolWt float64	HeavyAtomMolWt float64	ExactMolWt float64	NumValenceElectrons int64	NumRadicalElectrons 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_VSA8 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	SlogP_VSA9 float64	TPSA float64	EState_VSA1 float64	EState_VSA10 float64	EState_VSA11 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	NumAromaticCarbocycles int64	NumAromaticHeterocycles int64	NumAromaticRings int64	NumHAcceptors int64	NumHDonors int64	NumHeteroatoms int64	NumRotatableBonds int64	NumSaturatedCarbocycles int64	NumSaturatedHeterocycles int64	NumSaturatedRings int64	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_C_S int64	fr_HOCCN int64	fr_Imine int64	fr_NH0 int64	fr_NH1 int64	fr_NH2 int64	fr_N_O int64	fr_Ndealkylation1 int64	fr_Ndealkylation2 int64	fr_Nhpyrrole int64	fr_SH int64	fr_aldehyde 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_azide int64	fr_azo int64	fr_barbitur int64	fr_benzene int64	fr_benzodiazepine int64	fr_bicyclic int64	fr_diazo int64	fr_dihydropyridine int64	fr_epoxide int64	fr_ester int64	fr_ether int64	fr_furan int64	fr_guanido int64	fr_halogen int64	fr_hdrzine int64	fr_hdrzone int64	fr_imidazole int64	fr_imide int64	fr_isocyan int64	fr_isothiocyan int64	fr_ketone int64	fr_ketone_Topliss int64	fr_lactam int64	fr_lactone int64	fr_methoxy int64	fr_morpholine int64	fr_nitrile int64	fr_nitro int64	fr_nitro_arom int64	fr_nitro_arom_nonortho int64	fr_nitroso 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_priamide int64	fr_prisulfonamd int64	fr_pyridine int64	fr_quatN int64	fr_sulfide int64	fr_sulfonamd int64	fr_sulfone int64	fr_term_acetylene int64	fr_tetrazole int64	fr_thiazole int64	fr_thiocyan int64	fr_thiophene int64	fr_unbrch_alkane int64	fr_urea int64	SMILE string
0	11.47431	11.47431	0.105159	-0.201923	0.746584	235.674	225.594	235.05124	82	0	0.270895	-0.32602	0.32602	0.270895	1.5625	2.375	3.1875	35.495691	10.101022	2.349354	-2.307572	2.316717	-2.416445	6.316692	-0.119413	2.532126	2.067193	511.951181	11.284093	8.697148	9.453077	7.664704	5.101949	5.479914	3.968472	4.375672	3.006833	3.360943	2.017583	2.251883	-1.55	7,034.245845	9.660078	3.218736	1.228529	97.914258	10.216698	6.041841	0	5.959555	5.90718	0	4.794537	0	4.992405	0	17.667307	19.056471	16.273471	6.544756	4.794537	29.15506	0	4.89991	4.992405	19.510334	5.316789	28.785186	0	0	5.316789	5.687386	0	11.60094	22.808485	11.339294	0	12.487189	23.191506	5.022633	0	0	44.7	0	4.794537	0	11.949021	12.504311	16.273471	0	0	30.022748	10.309193	11.60094	0	6.125214	17.370978	3.849351	1.95284	0.52657	5.470585	0	2.48224	0	0.272727	16	1	4	0	2	2	1	0	1	3	1	5	0	0	0	0	3	1.8522	62.5217	0	0	0	0	0	0	0	0	0	0	1	1	0	0	1	2	1	0	0	0	0	0	0	0	0	0	0	1	0	1	0	0	0	0	1	0	2	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	0	0	0	0	0	0	0	CC1C(=O)N=C2N1CC3=C(N2)C=CC=C3Cl