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JoSw-14
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chem-100-5100

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train · 101 rows

Unnamed: 0 int64 0 100	MaxAbsEStateIndex float64 3.6 14.5	MaxEStateIndex float64 3.6 14.5	MinAbsEStateIndex float64 0 1.07	MinEStateIndex float64 -4.68 1.07	qed float64 0.04 0.92	MolWt float64 110 914	HeavyAtomMolWt float64 104 835	ExactMolWt float64 110 914	NumValenceElectrons int64 42 366	NumRadicalElectrons int64 0 1	MaxPartialCharge float64 0.01 0.57	MinPartialCharge float64 -0.76 -0.26	MaxAbsPartialCharge float64 0.26 0.76	MinAbsPartialCharge float64 0.01 0.5	FpDensityMorgan1 float64 0.59 1.86	FpDensityMorgan2 float64 1.04 2.5	FpDensityMorgan3 float64 1.43 3.19	BCUT2D_MWHI float64 14.7 127 ⌀	BCUT2D_MWLOW float64 9.48 10.6 ⌀	BCUT2D_CHGHI float64 1.85 2.73 ⌀	BCUT2D_CHGLO float64 -2.6 -1.89 ⌀	BCUT2D_LOGPHI float64 1.86 2.68 ⌀	BCUT2D_LOGPLOW float64 -2.74 -1.61 ⌀	BCUT2D_MRHI float64 5.01 14.1 ⌀	BCUT2D_MRLOW float64 -0.87 1.31 ⌀	AvgIpc float64 1.64 3.79	BalabanJ float64 0 5.2	BertzCT float64 166 2.18k	Chi0 float64 5.98 48.2	Chi0n float64 4.2 40.6	Chi0v float64 4.2 40.6	Chi1 float64 3.79 30.7	Chi1n float64 2.27 23.9	Chi1v float64 2.27 23.9	Chi2n float64 1.52 19.6	Chi2v float64 1.52 19.6	Chi3n float64 0.83 14.5	Chi3v float64 0.83 14.5	Chi4n float64 0.49 10.1	Chi4v float64 0.49 10.1	HallKierAlpha float64 -5.17 0.16	Ipc float64 64.1 47,983B	Kappa1 float64 4.97 56.1	Kappa2 float64 1.74 32.7	Kappa3 float64 0.9 25.2	LabuteASA float64 47 387	PEOE_VSA1 float64 0 72.5	PEOE_VSA10 float64 0 48.8	PEOE_VSA11 float64 0 29.8	PEOE_VSA12 float64 0 35.4	PEOE_VSA13 float64 0 11.8	PEOE_VSA14 float64 0 29.6	PEOE_VSA2 float64 0 29	PEOE_VSA3 float64 0 17.5	PEOE_VSA4 float64 0 12.6	PEOE_VSA5 float64 0 22.7	PEOE_VSA6 float64 0 145	PEOE_VSA7 float64 0 107	PEOE_VSA8 float64 0 93.5	PEOE_VSA9 float64 0 53.1	SMR_VSA1 float64 0 72.4	SMR_VSA10 float64 0 78.6	SMR_VSA2 float64 0 5.41	SMR_VSA3 float64 0 30.8	SMR_VSA4 float64 0 35.5	SMR_VSA5 float64 0 217	SMR_VSA6 float64 0 55.7	SMR_VSA7 float64 0 137	SMR_VSA8 float64 0 0	SMR_VSA9 float64 0 51.4	SlogP_VSA1 float64 0 32.3	SlogP_VSA10 float64 0 18.3	SlogP_VSA11 float64 0 28.7	SlogP_VSA12 float64 0 54.5	SlogP_VSA2 float64 4.98 151	SlogP_VSA3 float64 0 57.1	SlogP_VSA4 float64 0 47.2	SlogP_VSA5 float64 0 163	SlogP_VSA6 float64 0 114	SlogP_VSA7 float64 0 10	SlogP_VSA8 float64 0 43.6	SlogP_VSA9 float64 0 0	TPSA float64 12 305	EState_VSA1 float64 0 116	EState_VSA10 float64 0 54	EState_VSA11 float64 0 0	EState_VSA2 float64 0 70.4	EState_VSA3 float64 0 63.4	EState_VSA4 float64 0 92.9	EState_VSA5 float64 0 107	EState_VSA6 float64 0 72.8	EState_VSA7 float64 0 79.9	EState_VSA8 float64 0 82.5	EState_VSA9 float64 0 41.9	VSA_EState1 float64 0 48.8	VSA_EState10 float64 0 13.3	VSA_EState2 float64 0 87.4	VSA_EState3 float64 0 70.7	VSA_EState4 float64 -1.39 23.6	VSA_EState5 float64 -8.51 8.9	VSA_EState6 float64 -5.14 32.1	VSA_EState7 float64 -13.77 34.3	VSA_EState8 float64 -0.67 15.3	VSA_EState9 float64 -3.75 9.24	FractionCSP3 float64 0 1	HeavyAtomCount int64 8 65	NHOHCount int64 0 14	NOCount int64 1 19	NumAliphaticCarbocycles int64 0 4	NumAliphaticHeterocycles int64 0 4	NumAliphaticRings int64 0 5	NumAromaticCarbocycles int64 0 4	NumAromaticHeterocycles int64 0 2	NumAromaticRings int64 0 5	NumHAcceptors int64 1 16	NumHDonors int64 0 10	NumHeteroatoms int64 1 19	NumRotatableBonds int64 0 35	NumSaturatedCarbocycles int64 0 4	NumSaturatedHeterocycles int64 0 3	NumSaturatedRings int64 0 4	RingCount int64 0 7	MolLogP float64 -6.65 11.5	MolMR float64 29.8 245	fr_Al_COO int64 0 4	fr_Al_OH int64 0 6	fr_Al_OH_noTert int64 0 6	fr_ArN int64 0 1	fr_Ar_COO int64 0 0	fr_Ar_N int64 0 4	fr_Ar_NH int64 0 1	fr_Ar_OH int64 0 4	fr_COO int64 0 4	fr_COO2 int64 0 4	fr_C_O int64 0 7	fr_C_O_noCOO int64 0 6	fr_C_S int64 0 0	fr_HOCCN int64 0 0	fr_Imine int64 0 1	fr_NH0 int64 0 6	fr_NH1 int64 0 5	fr_NH2 int64 0 4	fr_N_O int64 0 2	fr_Ndealkylation1 int64 0 1	fr_Ndealkylation2 int64 0 1	fr_Nhpyrrole int64 0 1	fr_SH int64 0 1	fr_aldehyde int64 0 1	fr_alkyl_carbamate int64 0 1	fr_alkyl_halide int64 0 3	fr_allylic_oxid int64 0 9	fr_amide int64 0 6	fr_amidine int64 0 1	fr_aniline int64 0 3	fr_aryl_methyl int64 0 2	fr_azide int64 0 1	fr_azo int64 0 0	fr_barbitur int64 0 0	fr_benzene int64 0 4	fr_benzodiazepine int64 0 0	fr_bicyclic int64 0 15	fr_diazo int64 0 0	fr_dihydropyridine int64 0 1	fr_epoxide int64 0 1	fr_ester int64 0 4	fr_ether int64 0 8	fr_furan int64 0 1	fr_guanido int64 0 1	fr_halogen int64 0 3	fr_hdrzine int64 0 1	fr_hdrzone int64 0 0	fr_imidazole int64 0 1	fr_imide int64 0 1	fr_isocyan int64 0 0	fr_isothiocyan int64 0 0	fr_ketone int64 0 4	fr_ketone_Topliss int64 0 4	fr_lactam int64 0 0	fr_lactone int64 0 1	fr_methoxy int64 0 6	fr_morpholine int64 0 0	fr_nitrile int64 0 1	fr_nitro int64 0 1	fr_nitro_arom int64 0 1	fr_nitro_arom_nonortho int64 0 1	fr_nitroso int64 0 0	fr_oxazole int64 0 1	fr_oxime int64 0 2	fr_para_hydroxylation int64 0 2	fr_phenol int64 0 4	fr_phenol_noOrthoHbond int64 0 4	fr_phos_acid int64 0 1	fr_phos_ester int64 0 1	fr_piperdine int64 0 3	fr_piperzine int64 0 1	fr_priamide int64 0 1	fr_prisulfonamd int64 0 0	fr_pyridine int64 0 1	fr_quatN int64 0 1	fr_sulfide int64 0 1	fr_sulfonamd int64 0 1	fr_sulfone int64 0 1	fr_term_acetylene int64 0 0	fr_tetrazole int64 0 0	fr_thiazole int64 0 2	fr_thiocyan int64 0 0	fr_thiophene int64 0 1	fr_unbrch_alkane int64 0 15	fr_urea int64 0 1	SMILE stringlengths 17 118
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